elements
sequencelengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 1
34
| nelements
int8 1
9
| dimension_types
sequencelengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
sequencelengths 3
3
| immutable_id
stringlengths 5
12
| cartesian_site_positions
sequencelengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
sequencelengths 1
444
| last_modified
stringdate 2011-05-12 00:00:00
2025-04-16 00:00:00
| elements_ratios
sequencelengths 1
9
| stress_tensor
sequencelengths 3
3
| energy
float64 -2,420.44
2.57
| energy_corrected
float64 -2,475.88
2.57
⌀ | forces
sequencelengths 1
444
| functional
stringclasses 1
value | cross_compatibility
bool 1
class | space_group_it_number
int32 1
230
| id
stringlengths 13
21
| relaxation_step
int32 0
741
| relaxation_number
int32 0
2
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68948384,
-2.92627184,
0
],
[
1.68948384,
2.92627184,
0
],
[
0,
0,
28.7533011
]
] | agm005266091 | [
[
1.68948384,
0.9754239661751458,
23.494882155582417
],
[
1.68948384,
0.9754239661751458,
19.711559888602835
],
[
1.68948384,
0.9754239661751458,
0.138467847173292
],
[
1.68948384,
0.9754239661751458,
14.282307518694768
],
[
1.68948384,
-0.9754239661751458,
7.190084401961299
],
[
1.68948384,
-0.9754239661751458,
21.603167397186077
],
[
1.68948384,
0.9754239661751458,
8.85173824759632
],
[
1.68948384,
-0.9754239661751458,
27.23637958324893
],
[
1.68948384,
-0.9754239661751458,
12.627936021629344
],
[
1.68948384,
-0.9754239661751458,
1.7925158696013421
],
[
1.68948384,
-0.9754239661751458,
15.937698895350213
],
[
1.68948384,
0.9754239661751458,
5.527923635627883
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.06392896,
0,
0
],
[
0,
0.06392896,
0
],
[
0,
0,
-0.38597467
]
] | -80.483305 | -84.159305 | [
[
0,
0,
0.00439481
],
[
0,
0,
-0.00750342
],
[
0,
0,
-0.00310236
],
[
0,
0,
0.0013262
],
[
0,
0,
-0.00569347
],
[
0,
0,
0.0004008
],
[
0,
0,
-0.0013951
],
[
0,
0,
0.00995982
],
[
0,
0,
0.00620936
],
[
0,
0,
-0.00409022
],
[
0,
0,
-0.01012062
],
[
0,
0,
0.00961421
]
] | pbe | true | 156 | agm005266091-pbe-593 | 593 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68932059,
-2.9259891,
0
],
[
1.68932059,
2.9259891,
0
],
[
0,
0,
28.75603514
]
] | agm005266091 | [
[
1.68932059,
0.9753297195065941,
23.49660692351585
],
[
1.68932059,
0.9753297195065941,
19.71289213319992
],
[
1.68932059,
0.9753297195065941,
0.13940695787590882
],
[
1.68932059,
0.9753297195065941,
14.281308435781018
],
[
1.68932059,
-0.9753297195065941,
7.19263808419502
],
[
1.68932059,
-0.9753297195065941,
21.605104521611686
],
[
1.68932059,
0.9753297195065941,
8.854023478055197
],
[
1.68932059,
-0.9753297195065941,
27.239832641233953
],
[
1.68932059,
-0.9753297195065941,
12.62727596010614
],
[
1.68932059,
-0.9753297195065941,
1.7934650264220622
],
[
1.68932059,
-0.9753297195065941,
15.93715340435077
],
[
1.68932059,
0.9753297195065941,
5.530015030582417
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.2365116,
0,
0
],
[
0,
0.2365116,
0
],
[
0,
0,
-0.38692838
]
] | -80.483298 | -84.159298 | [
[
0,
0,
0.00832473
],
[
0,
0,
-0.0021707
],
[
0,
0,
-0.00600165
],
[
0,
0,
0.0122536
],
[
0,
0,
-0.0162404
],
[
0,
0,
-0.00929079
],
[
0,
0,
0.00413238
],
[
0,
0,
0.011506
],
[
0,
0,
0.00040444
],
[
0,
0,
-0.00281988
],
[
0,
0,
-0.01420606
],
[
0,
0,
0.01410834
]
] | pbe | true | 156 | agm005266091-pbe-594 | 594 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68945176,
-2.92621628,
0
],
[
1.68945176,
2.92621628,
0
],
[
0,
0,
28.75383836
]
] | agm005266091 | [
[
1.6894517600000003,
0.9754054461747752,
23.495221097831376
],
[
1.6894517600000003,
0.9754054461747752,
19.711821813029623
],
[
1.6894517600000003,
0.9754054461747752,
0.138652446263838
],
[
1.6894517600000003,
0.9754054461747752,
14.282110874005873
],
[
1.6894517600000003,
-0.9754054461747752,
7.190586223885105
],
[
1.6894517600000003,
-0.9754054461747752,
21.603548052730982
],
[
1.6894517600000003,
0.9754054461747752,
8.852187444116646
],
[
1.6894517600000003,
-0.9754054461747752,
27.23705814697567
],
[
1.6894517600000003,
-0.9754054461747752,
12.627806227796567
],
[
1.6894517600000003,
-0.9754054461747752,
1.7927023334652743
],
[
1.6894517600000003,
-0.9754054461747752,
15.937591552204102
],
[
1.6894517600000003,
0.9754054461747752,
5.5283345918298625
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.09800279,
0,
0
],
[
0,
0.09800279,
0
],
[
0,
0,
-0.38273149
]
] | -80.483305 | -84.159305 | [
[
0,
0,
0.00491352
],
[
0,
0,
-0.00666019
],
[
0,
0,
-0.0031627
],
[
0,
0,
0.00346388
],
[
0,
0,
-0.00669573
],
[
0,
0,
-0.00189827
],
[
0,
0,
-0.00059531
],
[
0,
0,
0.01010391
],
[
0,
0,
0.00510354
],
[
0,
0,
-0.0039219
],
[
0,
0,
-0.0108072
],
[
0,
0,
0.01015646
]
] | pbe | true | 156 | agm005266091-pbe-595 | 595 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68946976,
-2.92624745,
0
],
[
1.68946976,
2.92624745,
0
],
[
0,
0,
28.75007262
]
] | agm005266091 | [
[
1.6894697600000002,
0.9754158361749831,
23.49212248890873
],
[
1.6894697600000002,
0.9754158361749831,
19.708878870288466
],
[
1.6894697600000002,
0.9754158361749831,
0.1388372631899682
],
[
1.6894697600000002,
0.9754158361749831,
14.279592681418302
],
[
1.6894697600000002,
-0.9754158361749831,
7.190046148885477
],
[
1.6894697600000002,
-0.9754158361749831,
21.600627611169212
],
[
1.6894697600000002,
0.9754158361749831,
8.851468282982717
],
[
1.6894697600000002,
-0.9754158361749831,
27.23405196567333
],
[
1.6894697600000002,
-0.9754158361749831,
12.625708528861303
],
[
1.6894697600000002,
-0.9754158361749831,
1.792602677947049
],
[
1.6894697600000002,
-0.9754158361749831,
15.934544324171686
],
[
1.6894697600000002,
0.9754158361749831,
5.528395451710908
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.2131472,
0,
0
],
[
0,
0.2131472,
0
],
[
0,
0,
0.02069089
]
] | -80.483323 | -84.159323 | [
[
0,
0,
0.00709832
],
[
0,
0,
-0.00630082
],
[
0,
0,
-0.00047359
],
[
0,
0,
0.00247919
],
[
0,
0,
-0.00165412
],
[
0,
0,
-0.00419231
],
[
0,
0,
0.00333435
],
[
0,
0,
0.0014225
],
[
0,
0,
-0.0012548
],
[
0,
0,
0.00086796
],
[
0,
0,
-0.00242247
],
[
0,
0,
0.00109577
]
] | pbe | true | 156 | agm005266091-pbe-596 | 596 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6894735,
-2.92625394,
0
],
[
1.6894735,
2.92625394,
0
],
[
0,
0,
28.74928879
]
] | agm005266091 | [
[
1.6894735,
0.9754179995083597,
23.491477697076842
],
[
1.6894735,
0.9754179995083597,
19.708266499983726
],
[
1.6894735,
0.9754179995083597,
0.1388760269360861
],
[
1.6894735,
0.9754179995083597,
14.279068534389198
],
[
1.6894735,
-0.9754179995083597,
7.189933782893683
],
[
1.6894735,
-0.9754179995083597,
21.60001972612822
],
[
1.6894735,
0.9754179995083597,
8.851318382978132
],
[
1.6894735,
-0.9754179995083597,
27.233426189941223
],
[
1.6894735,
-0.9754179995083597,
12.625271734095092
],
[
1.6894735,
-0.9754179995083597,
1.792581691984726
],
[
1.6894735,
-0.9754179995083597,
15.933909796345043
],
[
1.6894735,
0.9754179995083597,
5.528408023801276
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.25196572,
0,
0
],
[
0,
0.25196572,
0
],
[
0,
0,
0.08650879
]
] | -80.483324 | -84.159324 | [
[
0,
0,
0.00734487
],
[
0,
0,
-0.00639475
],
[
0,
0,
0.00199058
],
[
0,
0,
-0.00039297
],
[
0,
0,
0.0019526
],
[
0,
0,
-0.00642573
],
[
0,
0,
0.00375997
],
[
0,
0,
0.00056398
],
[
0,
0,
-0.00278263
],
[
0,
0,
0.00197694
],
[
0,
0,
-0.00166985
],
[
0,
0,
0.00007698
]
] | pbe | true | 156 | agm005266091-pbe-597 | 597 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68948099,
-2.92626692,
0
],
[
1.68948099,
2.92626692,
0
],
[
0,
0,
28.74772113
]
] | agm005266091 | [
[
1.68948099,
0.975422326175113,
23.4901878266413
],
[
1.68948099,
0.975422326175113,
19.70704148417181
],
[
1.68948099,
0.975422326175113,
0.1389529725134889
],
[
1.68948099,
0.975422326175113,
14.27802026238796
],
[
1.68948099,
-0.975422326175113,
7.189708749747213
],
[
1.68948099,
-0.975422326175113,
21.5988039591502
],
[
1.68948099,
0.975422326175113,
8.8510188554907
],
[
1.68948099,
-0.975422326175113,
27.23217490686012
],
[
1.68948099,
-0.975422326175113,
12.624398734660693
],
[
1.68948099,
-0.975422326175113,
1.792540290452612
],
[
1.68948099,
-0.975422326175113,
15.932641348378919
],
[
1.68948099,
0.975422326175113,
5.528433141269084
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.28765652,
0,
0
],
[
0,
0.28765652,
0
],
[
0,
0,
0.24925858
]
] | -80.483325 | -84.159325 | [
[
0,
0,
0.00870053
],
[
0,
0,
-0.00591958
],
[
0,
0,
0.00139799
],
[
0,
0,
-0.00076919
],
[
0,
0,
0.00390496
],
[
0,
0,
-0.00487486
],
[
0,
0,
0.00632773
],
[
0,
0,
-0.00325533
],
[
0,
0,
-0.00639225
],
[
0,
0,
0.00349736
],
[
0,
0,
0.00085319
],
[
0,
0,
-0.00347056
]
] | pbe | true | 156 | agm005266091-pbe-598 | 598 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6896543,
-2.9265671,
0
],
[
1.6896543,
2.9265671,
0
],
[
0,
0,
28.7468322
]
] | agm005266091 | [
[
1.6896543,
0.9755223861771141,
23.489634237261438
],
[
1.6896543,
0.9755223861771141,
19.70599314372844
],
[
1.6896543,
0.9755223861771141,
0.13915306582060802
],
[
1.6896543,
0.9755223861771141,
14.277008423787503
],
[
1.6896543,
-0.9755223861771141,
7.189915621536876
],
[
1.6896543,
-0.9755223861771141,
21.597951244087014
],
[
1.6896543,
0.9755223861771141,
8.851260597152292
],
[
1.6896543,
-0.9755223861771141,
27.23174047029027
],
[
1.6896543,
-0.9755223861771141,
12.623488335896928
],
[
1.6896543,
-0.9755223861771141,
1.792677178267692
],
[
1.6896543,
-0.9755223861771141,
15.931346933990815
],
[
1.6896543,
0.9755223861771141,
5.52885667690185
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.07162394,
0,
0
],
[
0,
0.07162394,
0
],
[
0,
0,
0.17061068
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00253355
],
[
0,
0,
-0.00150377
],
[
0,
0,
0.00485884
],
[
0,
0,
-0.00065677
],
[
0,
0,
0.00419154
],
[
0,
0,
-0.00404318
],
[
0,
0,
0.00309307
],
[
0,
0,
-0.00505985
],
[
0,
0,
-0.00555132
],
[
0,
0,
0.00346764
],
[
0,
0,
0.00428633
],
[
0,
0,
-0.00561607
]
] | pbe | true | 156 | agm005266091-pbe-599 | 599 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68937294,
-2.92607977,
0
],
[
1.68937294,
2.92607977,
0
],
[
0,
0,
38.52105912
]
] | agm005266091 | [
[
1.6893729399999997,
0.975359942840532,
27.225925721151334
],
[
1.6893729399999997,
0.975359942840532,
23.438366081023396
],
[
1.6893729399999997,
0.975359942840532,
3.6174082698889847
],
[
1.6893729399999997,
0.975359942840532,
18.087822171313285
],
[
1.6893729399999997,
-0.975359942840532,
10.856118133112213
],
[
1.6893729399999997,
-0.975359942840532,
25.33126973959768
],
[
1.6893729399999997,
0.975359942840532,
12.516955908334559
],
[
1.6893729399999997,
-0.975359942840532,
1.9636741631789565
],
[
1.6893729399999997,
-0.975359942840532,
16.436873907598816
],
[
1.6893729399999997,
-0.975359942840532,
5.270811865911763
],
[
1.6893729399999997,
-0.975359942840532,
19.744091348924
],
[
1.6893729399999997,
0.975359942840532,
9.192392434087639
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.35195808,
0,
0
],
[
0,
-0.35195808,
0
],
[
0,
0,
-0.97147665
]
] | -80.47453 | -84.15053 | [
[
0,
0,
-0.02286875
],
[
0,
0,
0.00894538
],
[
0,
0,
-0.01324909
],
[
0,
0,
0.04725792
],
[
0,
0,
-0.04076038
],
[
0,
0,
0.04027111
],
[
0,
0,
0.01173139
],
[
0,
0,
-0.01055034
],
[
0,
0,
-0.04435252
],
[
0,
0,
0.01626847
],
[
0,
0,
-0.02006389
],
[
0,
0,
0.02737072
]
] | pbe | true | 156 | agm005266091-pbe-6 | 6 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69102268,
-2.9289372,
0
],
[
1.69102268,
2.9289372,
0
],
[
0,
0,
37.46213739
]
] | agm005266091 | [
[
1.69102268,
0.976312419526248,
26.718217787779977
],
[
1.69102268,
0.976312419526248,
22.937964452261927
],
[
1.69102268,
0.976312419526248,
3.440422673990769
],
[
1.69102268,
0.976312419526248,
17.491581807080877
],
[
1.69102268,
-0.976312419526248,
10.543729807056717
],
[
1.69102268,
-0.976312419526248,
24.8278019123203
],
[
1.69102268,
0.976312419526248,
12.201234208828417
],
[
1.69102268,
-0.976312419526248,
1.7873822605104632
],
[
1.69102268,
-0.976312419526248,
15.836707621975334
],
[
1.69102268,
-0.976312419526248,
5.095403251566503
],
[
1.69102268,
-0.976312419526248,
19.14471887287565
],
[
1.69102268,
0.976312419526248,
8.882134539882031
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-1.47475053,
0,
0
],
[
0,
-1.47475053,
0
],
[
0,
0,
-0.40973018
]
] | -80.483951 | -84.159951 | [
[
0,
0,
0.01411467
],
[
0,
0,
-0.02076194
],
[
0,
0,
0.01393311
],
[
0,
0,
-0.03002447
],
[
0,
0,
-0.06014719
],
[
0,
0,
0.01974889
],
[
0,
0,
0.03728984
],
[
0,
0,
-0.0013036
],
[
0,
0,
0.03426027
],
[
0,
0,
-0.02538327
],
[
0,
0,
0.00605231
],
[
0,
0,
0.01222138
]
] | pbe | true | 156 | agm005266091-pbe-60 | 60 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68968535,
-2.92662087,
0
],
[
1.68968535,
2.92662087,
0
],
[
0,
0,
28.74667295
]
] | agm005266091 | [
[
1.68968535,
0.975540309510806,
23.489535157182416
],
[
1.68968535,
0.975540309510806,
19.705805499216517
],
[
1.68968535,
0.975540309510806,
0.1391888032233345
],
[
1.68968535,
0.975540309510806,
14.276826994705344
],
[
1.68968535,
-0.975540309510806,
7.189952544884537
],
[
1.68968535,
-0.975540309510806,
21.597798538360824
],
[
1.68968535,
0.975540309510806,
8.851303840282757
],
[
1.68968535,
-0.975540309510806,
27.231662630055077
],
[
1.68968535,
-0.975540309510806,
12.62332526582285
],
[
1.68968535,
-0.975540309510806,
1.7927014558415475
],
[
1.68968535,
-0.975540309510806,
15.931114945093016
],
[
1.68968535,
0.975540309510806,
5.528932698625432
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.02750125,
0,
0
],
[
0,
0.02750125,
0
],
[
0,
0,
0.15316698
]
] | -80.483331 | -84.159331 | [
[
0,
0,
0.00122931
],
[
0,
0,
0.00068747
],
[
0,
0,
0.00355798
],
[
0,
0,
-0.00055161
],
[
0,
0,
0.00525101
],
[
0,
0,
-0.00278338
],
[
0,
0,
0.00258194
],
[
0,
0,
-0.00633717
],
[
0,
0,
-0.00561838
],
[
0,
0,
0.00282669
],
[
0,
0,
0.00523157
],
[
0,
0,
-0.00607543
]
] | pbe | true | 156 | agm005266091-pbe-600 | 600 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68967404,
-2.92660128,
0
],
[
1.68967404,
2.92660128,
0
],
[
0,
0,
28.74673097
]
] | agm005266091 | [
[
1.6896740400000003,
0.9755337795106752,
23.489571355368234
],
[
1.6896740400000003,
0.9755337795106752,
19.70587373111185
],
[
1.6896740400000003,
0.9755337795106752,
0.1391758606547065
],
[
1.6896740400000003,
0.9755337795106752,
14.276893180668539
],
[
1.6896740400000003,
-0.9755337795106752,
7.189939172184282
],
[
1.6896740400000003,
-0.9755337795106752,
21.597854203267886
],
[
1.6896740400000003,
0.9755337795106752,
8.851288071375723
],
[
1.6896740400000003,
-0.9755337795106752,
27.231691145286163
],
[
1.6896740400000003,
-0.9755337795106752,
12.623384664881854
],
[
1.6896740400000003,
-0.9755337795106752,
1.7926927129933714
],
[
1.6896740400000003,
-0.9755337795106752,
15.93119941823964
],
[
1.6896740400000003,
0.9755337795106752,
5.528905049696961
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.03631782,
0,
0
],
[
0,
0.03631782,
0
],
[
0,
0,
0.16395355
]
] | -80.483331 | -84.159331 | [
[
0,
0,
0.0010288
],
[
0,
0,
0.00024175
],
[
0,
0,
0.00406074
],
[
0,
0,
0.00082258
],
[
0,
0,
0.00346818
],
[
0,
0,
-0.00327531
],
[
0,
0,
0.00240082
],
[
0,
0,
-0.00609316
],
[
0,
0,
-0.00515717
],
[
0,
0,
0.00312347
],
[
0,
0,
0.00566907
],
[
0,
0,
-0.00628977
]
] | pbe | true | 156 | agm005266091-pbe-601 | 601 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966368,
-2.92658335,
0
],
[
1.68966368,
2.92658335,
0
],
[
0,
0,
28.74678408
]
] | agm005266091 | [
[
1.6896636800000002,
0.9755278028438892,
23.48960440384777
],
[
1.6896636800000002,
0.9755278028438892,
19.705936297571245
],
[
1.6896636800000002,
0.9755278028438892,
0.1391637566669616
],
[
1.6896636800000002,
0.9755278028438892,
14.27695347863978
],
[
1.6896636800000002,
-0.9755278028438892,
7.189926871062752
],
[
1.6896636800000002,
-0.9755278028438892,
21.597905029392923
],
[
1.6896636800000002,
0.9755278028438892,
8.851273665199107
],
[
1.6896636800000002,
-0.9755278028438892,
27.23171702146177
],
[
1.6896636800000002,
-0.9755278028438892,
12.623439033293861
],
[
1.6896636800000002,
-0.9755278028438892,
1.7926845263053777
],
[
1.6896636800000002,
-0.9755278028438892,
15.931276858489708
],
[
1.6896636800000002,
0.9755278028438892,
5.52887961841651
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.04970459,
0,
0
],
[
0,
0.04970459,
0
],
[
0,
0,
0.16945726
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00129265
],
[
0,
0,
0.00010304
],
[
0,
0,
0.00404846
],
[
0,
0,
0.00080802
],
[
0,
0,
0.00318416
],
[
0,
0,
-0.00307888
],
[
0,
0,
0.00244432
],
[
0,
0,
-0.00596379
],
[
0,
0,
-0.00524252
],
[
0,
0,
0.00322378
],
[
0,
0,
0.00549624
],
[
0,
0,
-0.00631548
]
] | pbe | true | 156 | agm005266091-pbe-602 | 602 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6896593,
-2.92657575,
0
],
[
1.6896593,
2.92657575,
0
],
[
0,
0,
28.74680659
]
] | agm005266091 | [
[
1.6896593,
0.9755252695105051,
23.489618197755124
],
[
1.6896593,
0.9755252695105051,
19.705962939443193
],
[
1.6896593,
0.9755252695105051,
0.1391586912131356
],
[
1.6896593,
0.9755252695105051,
14.276979318995492
],
[
1.6896593,
-0.9755252695105051,
7.189921577306145
],
[
1.6896593,
-0.9755252695105051,
21.59792654099433
],
[
1.6896593,
0.9755252695105051,
8.851267372605797
],
[
1.6896593,
-0.9755252695105051,
27.23172799624706
],
[
1.6896593,
-0.9755252695105051,
12.623462141534494
],
[
1.6896593,
-0.9755252695105051,
1.7926810430993194
],
[
1.6896593,
-0.9755252695105051,
15.93130974361492
],
[
1.6896593,
0.9755252695105051,
5.528868999433711
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.06958182,
0,
0
],
[
0,
0.06958182,
0
],
[
0,
0,
0.15932783
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00266909
],
[
0,
0,
-0.00126272
],
[
0,
0,
0.00540389
],
[
0,
0,
-0.00562979
],
[
0,
0,
0.00871244
],
[
0,
0,
-0.00464738
],
[
0,
0,
0.00421223
],
[
0,
0,
-0.00491341
],
[
0,
0,
-0.00677847
],
[
0,
0,
0.00347202
],
[
0,
0,
0.00294062
],
[
0,
0,
-0.00417854
]
] | pbe | true | 156 | agm005266091-pbe-603 | 603 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966284,
-2.92658189,
0
],
[
1.68966284,
2.92658189,
0
],
[
0,
0,
28.74678839
]
] | agm005266091 | [
[
1.68966284,
0.9755273161772128,
23.489607063236143
],
[
1.68966284,
0.9755273161772128,
19.705941551821688
],
[
1.68966284,
0.9755273161772128,
0.13916291512810608
],
[
1.68966284,
0.9755273161772128,
14.276958493859603
],
[
1.68966284,
-0.9755273161772128,
7.18992564930408
],
[
1.68966284,
-0.9755273161772128,
21.597909129966464
],
[
1.68966284,
0.9755273161772128,
8.85127240505797
],
[
1.68966284,
-0.9755273161772128,
27.231719092032858
],
[
1.68966284,
-0.9755273161772128,
12.623443513134687
],
[
1.68966284,
-0.9755273161772128,
1.792683932678584
],
[
1.68966284,
-0.9755273161772128,
15.931283271613465
],
[
1.68966284,
0.9755273161772128,
5.528877572681565
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.06893693,
0,
0
],
[
0,
0.06893693,
0
],
[
0,
0,
0.16035467
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.0018012
],
[
0,
0,
-0.00051726
],
[
0,
0,
0.00469575
],
[
0,
0,
-0.00245207
],
[
0,
0,
0.00668854
],
[
0,
0,
-0.00461342
],
[
0,
0,
0.00321319
],
[
0,
0,
-0.00532843
],
[
0,
0,
-0.00574698
],
[
0,
0,
0.00324539
],
[
0,
0,
0.00426902
],
[
0,
0,
-0.00525494
]
] | pbe | true | 156 | agm005266091-pbe-604 | 604 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966339,
-2.92658283,
0
],
[
1.68966339,
2.92658283,
0
],
[
0,
0,
28.74678561
]
] | agm005266091 | [
[
1.68966339,
0.9755276295105523,
23.489605366575226
],
[
1.68966339,
0.9755276295105523,
19.705938208790656
],
[
1.68966339,
0.9755276295105523,
0.1391634766058661
],
[
1.68966339,
0.9755276295105523,
14.276955388378422
],
[
1.68966339,
-0.9755276295105523,
7.189926391331139
],
[
1.68966339,
-0.9755276295105523,
21.597906466373523
],
[
1.68966339,
0.9755276295105523,
8.851272986422071
],
[
1.68966339,
-0.9755276295105523,
27.23171789588912
],
[
1.68966339,
-0.9755276295105523,
12.623440567559078
],
[
1.68966339,
-0.9755276295105523,
1.7926843342501881
],
[
1.68966339,
-0.9755276295105523,
15.93127914374483
],
[
1.68966339,
0.9755276295105523,
5.528878762810551
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.05811861,
0,
0
],
[
0,
0.05811861,
0
],
[
0,
0,
0.16352331
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00209812
],
[
0,
0,
-0.00101737
],
[
0,
0,
0.00536505
],
[
0,
0,
-0.00095622
],
[
0,
0,
0.00455164
],
[
0,
0,
-0.00439463
],
[
0,
0,
0.00308128
],
[
0,
0,
-0.00528986
],
[
0,
0,
-0.00596207
],
[
0,
0,
0.00366846
],
[
0,
0,
0.00450184
],
[
0,
0,
-0.00564624
]
] | pbe | true | 156 | agm005266091-pbe-605 | 605 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966354,
-2.92658309,
0
],
[
1.68966354,
2.92658309,
0
],
[
0,
0,
28.74678484
]
] | agm005266091 | [
[
1.68966354,
0.9755277161772207,
23.48960473739197
],
[
1.68966354,
0.9755277161772207,
19.705937393487357
],
[
1.68966354,
0.9755277161772207,
0.13916376034613678
],
[
1.68966354,
0.9755277161772207,
14.276954431025858
],
[
1.68966354,
-0.9755277161772207,
7.18992648621247
],
[
1.68966354,
-0.9755277161772207,
21.597905887860563
],
[
1.68966354,
0.9755277161772207,
8.85127332427108
],
[
1.68966354,
-0.9755277161772207,
27.231717453938973
],
[
1.68966354,
-0.9755277161772207,
12.623439941964756
],
[
1.68966354,
-0.9755277161772207,
1.7926842862320564
],
[
1.68966354,
-0.9755277161772207,
15.931277854612357
],
[
1.68966354,
0.9755277161772207,
5.528879189651894
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.05432415,
0,
0
],
[
0,
0.05432415,
0
],
[
0,
0,
0.15841981
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00256791
],
[
0,
0,
-0.00083983
],
[
0,
0,
0.00445064
],
[
0,
0,
-0.00128409
],
[
0,
0,
0.00440519
],
[
0,
0,
-0.00255463
],
[
0,
0,
0.00266093
],
[
0,
0,
-0.00542871
],
[
0,
0,
-0.00605308
],
[
0,
0,
0.00355428
],
[
0,
0,
0.00449169
],
[
0,
0,
-0.00597029
]
] | pbe | true | 156 | agm005266091-pbe-606 | 606 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6896636,
-2.9265832,
0
],
[
1.6896636,
2.9265832,
0
],
[
0,
0,
28.74678453
]
] | agm005266091 | [
[
1.6896635999999998,
0.9755277528438882,
23.489604484084428
],
[
1.6896635999999998,
0.9755277528438882,
19.705936893514338
],
[
1.6896635999999998,
0.9755277528438882,
0.1391637588454206
],
[
1.6896635999999998,
0.9755277528438882,
14.276953989597981
],
[
1.6896635999999998,
-0.9755277528438882,
7.1899266961454815
],
[
1.6896635999999998,
-0.9755277528438882,
21.597905367484906
],
[
1.6896635999999998,
0.9755277528438882,
8.851273516288435
],
[
1.6896635999999998,
-0.9755277528438882,
27.231717160277178
],
[
1.6896635999999998,
-0.9755277528438882,
12.623439518368073
],
[
1.6896635999999998,
-0.9755277528438882,
1.7926842669000813
],
[
1.6896635999999998,
-0.9755277528438882,
15.931277395344566
],
[
1.6896635999999998,
0.9755277528438882,
5.528879417497331
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.06054558,
0,
0
],
[
0,
0.06054558,
0
],
[
0,
0,
0.16842209
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00163505
],
[
0,
0,
-0.00043603
],
[
0,
0,
0.00396243
],
[
0,
0,
-0.00088147
],
[
0,
0,
0.00512185
],
[
0,
0,
-0.00373861
],
[
0,
0,
0.00305202
],
[
0,
0,
-0.00553927
],
[
0,
0,
-0.00557509
],
[
0,
0,
0.00323638
],
[
0,
0,
0.00467949
],
[
0,
0,
-0.00551674
]
] | pbe | true | 156 | agm005266091-pbe-607 | 607 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966364,
-2.92658327,
0
],
[
1.68966364,
2.92658327,
0
],
[
0,
0,
28.74678431
]
] | agm005266091 | [
[
1.68966364,
0.975527776177222,
23.489604304317783
],
[
1.68966364,
0.975527776177222,
19.705936742704214
],
[
1.68966364,
0.975527776177222,
0.1391637577803962
],
[
1.68966364,
0.975527776177222,
14.276953880336027
],
[
1.68966364,
-0.975527776177222,
7.189926641120758
],
[
1.68966364,
-0.975527776177222,
21.59790520219549
],
[
1.68966364,
0.975527776177222,
8.851273448549374
],
[
1.68966364,
-0.975527776177222,
27.231717239339876
],
[
1.68966364,
-0.975527776177222,
12.623439421760514
],
[
1.68966364,
-0.975527776177222,
1.7926845406484582
],
[
1.68966364,
-0.975527776177222,
15.931277273422024
],
[
1.68966364,
0.975527776177222,
5.528879375184651
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.05697626,
0,
0
],
[
0,
0.05697626,
0
],
[
0,
0,
0.16503075
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.0017828
],
[
0,
0,
-0.00039625
],
[
0,
0,
0.00365856
],
[
0,
0,
-0.00045399
],
[
0,
0,
0.00513327
],
[
0,
0,
-0.00389246
],
[
0,
0,
0.00297268
],
[
0,
0,
-0.0055636
],
[
0,
0,
-0.00553805
],
[
0,
0,
0.00316285
],
[
0,
0,
0.00467354
],
[
0,
0,
-0.00553936
]
] | pbe | true | 156 | agm005266091-pbe-608 | 608 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68966366,
-2.92658331,
0
],
[
1.68966366,
2.92658331,
0
],
[
0,
0,
28.7467842
]
] | agm005266091 | [
[
1.68966366,
0.9755277895105555,
23.489604501902306
],
[
1.68966366,
0.9755277895105555,
19.705936667299152
],
[
1.68966366,
0.9755277895105555,
0.139163757247884
],
[
1.68966366,
0.9755277895105555,
14.27695382570505
],
[
1.68966366,
-0.9755277895105555,
7.189926613608397
],
[
1.68966366,
-0.9755277895105555,
21.597905119550784
],
[
1.68966366,
0.9755277895105555,
8.851273414679845
],
[
1.68966366,
-0.9755277895105555,
27.231717135137302
],
[
1.68966366,
-0.9755277895105555,
12.623439085988892
],
[
1.68966366,
-0.9755277895105555,
1.792684533788724
],
[
1.68966366,
-0.9755277895105555,
15.931276924992911
],
[
1.68966366,
0.9755277895105555,
5.528879641496154
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.05798796,
0,
0
],
[
0,
0.05798796,
0
],
[
0,
0,
0.1658852
]
] | -80.483332 | -84.159332 | [
[
0,
0,
0.00198814
],
[
0,
0,
-0.00033405
],
[
0,
0,
0.00281094
],
[
0,
0,
-0.00059814
],
[
0,
0,
0.00493322
],
[
0,
0,
-0.0025585
],
[
0,
0,
0.00295552
],
[
0,
0,
-0.00572625
],
[
0,
0,
-0.00556014
],
[
0,
0,
0.00300956
],
[
0,
0,
0.00467635
],
[
0,
0,
-0.00559663
]
] | pbe | true | 156 | agm005266091-pbe-609 | 609 | 2 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69108007,
-2.9290366,
0
],
[
1.69108007,
2.9290366,
0
],
[
0,
0,
37.40983039
]
] | agm005266091 | [
[
1.69108007,
0.976345552860244,
26.690064815348826
],
[
1.69108007,
0.976345552860244,
22.90990283507968
],
[
1.69108007,
0.976345552860244,
3.4323212622215804
],
[
1.69108007,
0.976345552860244,
17.464951402791296
],
[
1.69108007,
-0.976345552860244,
10.527741289357612
],
[
1.69108007,
-0.976345552860244,
24.800065565693654
],
[
1.69108007,
0.976345552860244,
12.18473939600153
],
[
1.69108007,
-0.976345552860244,
1.7793881077478408
],
[
1.69108007,
-0.976345552860244,
15.810359870536367
],
[
1.69108007,
-0.976345552860244,
5.087200101973904
],
[
1.69108007,
-0.976345552860244,
19.118241072948653
],
[
1.69108007,
0.976345552860244,
8.866484447622097
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-1.47417846,
0,
0
],
[
0,
-1.47417846,
0
],
[
0,
0,
-0.26914034
]
] | -80.48421 | -84.16021 | [
[
0,
0,
0.01811558
],
[
0,
0,
-0.01669245
],
[
0,
0,
0.01392447
],
[
0,
0,
-0.02414871
],
[
0,
0,
-0.06268359
],
[
0,
0,
0.01214017
],
[
0,
0,
0.04418257
],
[
0,
0,
-0.00289786
],
[
0,
0,
0.0316052
],
[
0,
0,
-0.02471611
],
[
0,
0,
0.00413014
],
[
0,
0,
0.00704059
]
] | pbe | true | 156 | agm005266091-pbe-61 | 61 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69119485,
-2.92923541,
0
],
[
1.69119485,
2.92923541,
0
],
[
0,
0,
37.30521639
]
] | agm005266091 | [
[
1.69119485,
0.9764118228615696,
26.633707080397777
],
[
1.69119485,
0.9764118228615696,
22.853757521889683
],
[
1.69119485,
0.9764118228615696,
3.416137150603569
],
[
1.69119485,
0.9764118228615696,
17.411702399089595
],
[
1.69119485,
-0.9764118228615696,
10.495771896232208
],
[
1.69119485,
-0.9764118228615696,
24.744554135060802
],
[
1.69119485,
0.9764118228615696,
12.151747467366999
],
[
1.69119485,
-0.9764118228615696,
1.7634306355810365
],
[
1.69119485,
-0.9764118228615696,
15.757688336232592
],
[
1.69119485,
-0.9764118228615696,
5.07079957812143
],
[
1.69119485,
-0.9764118228615696,
19.065283721436476
],
[
1.69119485,
0.9764118228615696,
8.835202187698991
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-1.46472879,
0,
0
],
[
0,
-1.46472879,
0
],
[
0,
0,
0.06483216
]
] | -80.484644 | -84.160644 | [
[
0,
0,
0.02701778
],
[
0,
0,
-0.00767058
],
[
0,
0,
0.01469117
],
[
0,
0,
-0.01224321
],
[
0,
0,
-0.0683391
],
[
0,
0,
-0.00405106
],
[
0,
0,
0.05773351
],
[
0,
0,
-0.00522023
],
[
0,
0,
0.02693497
],
[
0,
0,
-0.02369123
],
[
0,
0,
-0.00188543
],
[
0,
0,
-0.00327658
]
] | pbe | true | 156 | agm005266091-pbe-62 | 62 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69142442,
-2.92963303,
0
],
[
1.69142442,
2.92963303,
0
],
[
0,
0,
37.0959884
]
] | agm005266091 | [
[
1.69142442,
0.9765443628642204,
26.520786072729837
],
[
1.69142442,
0.9765443628642204,
22.74137740503953
],
[
1.69142442,
0.9765443628642204,
3.383842643624704
],
[
1.69142442,
0.9765443628642204,
17.30525447620754
],
[
1.69142442,
-0.9765443628642204,
10.43186120233326
],
[
1.69142442,
-0.9765443628642204,
24.63337594028728
],
[
1.69142442,
0.9765443628642204,
12.085751345878048
],
[
1.69142442,
-0.9765443628642204,
1.731639625632348
],
[
1.69142442,
-0.9765443628642204,
15.652440487286237
],
[
1.69142442,
-0.9765443628642204,
5.03802287779878
],
[
1.69142442,
-0.9765443628642204,
18.959363486083888
],
[
1.69142442,
0.9765443628642204,
8.772710476673469
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-1.42877573,
0,
0
],
[
0,
-1.42877573,
0
],
[
0,
0,
0.77962108
]
] | -80.48515 | -84.16115 | [
[
0,
0,
0.04425901
],
[
0,
0,
0.00831647
],
[
0,
0,
0.01467696
],
[
0,
0,
0.01119621
],
[
0,
0,
-0.07755151
],
[
0,
0,
-0.03828795
],
[
0,
0,
0.08570311
],
[
0,
0,
-0.01100835
],
[
0,
0,
0.01603619
],
[
0,
0,
-0.01927381
],
[
0,
0,
-0.00924152
],
[
0,
0,
-0.02482481
]
] | pbe | true | 156 | agm005266091-pbe-63 | 63 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69074543,
-2.92845698,
0
],
[
1.69074543,
2.92845698,
0
],
[
0,
0,
37.06131321
]
] | agm005266091 | [
[
1.69074543,
0.9761523461897132,
26.504367381241536
],
[
1.69074543,
0.9761523461897132,
22.723576415393126
],
[
1.69074543,
0.9761523461897132,
3.3781446289016137
],
[
1.69074543,
0.9761523461897132,
17.287403351254323
],
[
1.69074543,
-0.9761523461897132,
10.419828976436031
],
[
1.69074543,
-0.9761523461897132,
24.61555979028181
],
[
1.69074543,
0.9761523461897132,
12.07625583314581
],
[
1.69074543,
-0.9761523461897132,
1.725236743881125
],
[
1.69074543,
-0.9761523461897132,
15.634509920145986
],
[
1.69074543,
-0.9761523461897132,
5.032097642954625
],
[
1.69074543,
-0.9761523461897132,
18.941708447782826
],
[
1.69074543,
0.9761523461897132,
8.761395620229063
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.88372411,
0,
0
],
[
0,
-0.88372411,
0
],
[
0,
0,
0.81950052
]
] | -80.485712 | -84.161712 | [
[
0,
0,
0.03448272
],
[
0,
0,
0.00092815
],
[
0,
0,
0.00382045
],
[
0,
0,
0.01364873
],
[
0,
0,
-0.03405687
],
[
0,
0,
-0.02244844
],
[
0,
0,
0.05594191
],
[
0,
0,
-0.0088696
],
[
0,
0,
0.01101053
],
[
0,
0,
-0.01045858
],
[
0,
0,
-0.00483315
],
[
0,
0,
-0.03916585
]
] | pbe | true | 156 | agm005266091-pbe-64 | 64 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68955518,
-2.92639541,
0
],
[
1.68955518,
2.92639541,
0
],
[
0,
0,
37.00052846
]
] | agm005266091 | [
[
1.68955518,
0.9754651561759694,
26.475561267169645
],
[
1.68955518,
0.9754651561759694,
22.69236231363547
],
[
1.68955518,
0.9754651561759694,
3.3681640257983534
],
[
1.68955518,
0.9754651561759694,
17.256114800437377
],
[
1.68955518,
-0.9754651561759694,
10.398743220036625
],
[
1.68955518,
-0.9754651561759694,
24.584313295422927
],
[
1.68955518,
0.9754651561759694,
12.059605181295444
],
[
1.68955518,
-0.9754651561759694,
1.7140265405818547
],
[
1.68955518,
-0.9754651561759694,
15.603086961069392
],
[
1.68955518,
-0.9754651561759694,
5.021713942622908
],
[
1.68955518,
-0.9754651561759694,
18.910759192893778
],
[
1.68955518,
0.9754651561759694,
8.74157021146527
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.09970645,
0,
0
],
[
0,
0.09970645,
0
],
[
0,
0,
0.899523
]
] | -80.486189 | -84.162189 | [
[
0,
0,
0.01960775
],
[
0,
0,
-0.0107439
],
[
0,
0,
-0.01630598
],
[
0,
0,
0.01547813
],
[
0,
0,
0.04205107
],
[
0,
0,
0.00713702
],
[
0,
0,
0.00374487
],
[
0,
0,
-0.00500473
],
[
0,
0,
0.00129225
],
[
0,
0,
0.0054326
],
[
0,
0,
0.00259258
],
[
0,
0,
-0.06528165
]
] | pbe | true | 156 | agm005266091-pbe-65 | 65 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68922717,
-2.92582729,
0
],
[
1.68922717,
2.92582729,
0
],
[
0,
0,
36.98377763
]
] | agm005266091 | [
[
1.68922717,
0.9752757828388487,
26.46762131158211
],
[
1.68922717,
0.9752757828388487,
22.683759614805904
],
[
1.68922717,
0.9752757828388487,
3.365413922510439
],
[
1.68922717,
0.9752757828388487,
17.247493060218954
],
[
1.68922717,
-0.9752757828388487,
10.392933028434703
],
[
1.68922717,
-0.9752757828388487,
24.575701743246185
],
[
1.68922717,
0.9752757828388487,
12.05501617101344
],
[
1.68922717,
-0.9752757828388487,
1.7109383429901919
],
[
1.68922717,
-0.9752757828388487,
15.594428411815294
],
[
1.68922717,
-0.9752757828388487,
5.018852846743718
],
[
1.68922717,
-0.9752757828388487,
18.90223048488482
],
[
1.68922717,
0.9752757828388487,
8.736107499683845
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.37669325,
0,
0
],
[
0,
0.37669325,
0
],
[
0,
0,
0.92902828
]
] | -80.486206 | -84.162206 | [
[
0,
0,
0.01521464
],
[
0,
0,
-0.01395073
],
[
0,
0,
-0.02257637
],
[
0,
0,
0.01743834
],
[
0,
0,
0.0642501
],
[
0,
0,
0.01363332
],
[
0,
0,
-0.01026439
],
[
0,
0,
-0.00429444
],
[
0,
0,
-0.00119224
],
[
0,
0,
0.00927048
],
[
0,
0,
0.00461996
],
[
0,
0,
-0.07214865
]
] | pbe | true | 156 | agm005266091-pbe-66 | 66 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68895557,
-2.92535685,
0
],
[
1.68895557,
2.92535685,
0
],
[
0,
0,
36.97076189
]
] | agm005266091 | [
[
1.68895557,
0.9751189695023791,
26.465411204916542
],
[
1.68895557,
0.9751189695023791,
22.678249469542035
],
[
1.68895557,
0.9751189695023791,
3.361669303566304
],
[
1.68895557,
0.9751189695023791,
17.24046743753898
],
[
1.68895557,
-0.9751189695023791,
10.388896112498525
],
[
1.68895557,
-0.9751189695023791,
24.571568769088916
],
[
1.68895557,
0.9751189695023791,
12.051994410972569
],
[
1.68895557,
-0.9751189695023791,
1.7063762723424776
],
[
1.68895557,
-0.9751189695023791,
15.586249146363295
],
[
1.68895557,
-0.9751189695023791,
5.016315716164675
],
[
1.68895557,
-0.9751189695023791,
18.895737546890434
],
[
1.68895557,
0.9751189695023791,
8.728876369367063
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.1817021,
0,
0
],
[
0,
0.1817021,
0
],
[
0,
0,
-0.20327731
]
] | -80.486408 | -84.162408 | [
[
0,
0,
-0.00790615
],
[
0,
0,
0.00192104
],
[
0,
0,
-0.01769891
],
[
0,
0,
0.01031855
],
[
0,
0,
0.03351463
],
[
0,
0,
0.02011734
],
[
0,
0,
-0.02814997
],
[
0,
0,
0.00642471
],
[
0,
0,
0.01436285
],
[
0,
0,
-0.00592467
],
[
0,
0,
-0.00150415
],
[
0,
0,
-0.02547529
]
] | pbe | true | 156 | agm005266091-pbe-67 | 67 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68883671,
-2.92515098,
0
],
[
1.68883671,
2.92515098,
0
],
[
0,
0,
36.96506602
]
] | agm005266091 | [
[
1.68883671,
0.9750503461676733,
26.464443334476506
],
[
1.68883671,
0.9750503461676733,
22.675837900837013
],
[
1.68883671,
0.9750503461676733,
3.3600309796009693
],
[
1.68883671,
0.9750503461676733,
17.237392854566476
],
[
1.68883671,
-0.9750503461676733,
10.387129582623611
],
[
1.68883671,
-0.9750503461676733,
24.569760062302084
],
[
1.68883671,
0.9750503461676733,
12.050671775577612
],
[
1.68883671,
-0.9750503461676733,
1.7043800889409173
],
[
1.68883671,
-0.9750503461676733,
15.582670156714185
],
[
1.68883671,
-0.9750503461676733,
5.015205760210684
],
[
1.68883671,
-0.9750503461676733,
18.89289588496245
],
[
1.68883671,
0.9750503461676733,
8.725712141664438
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.0974525,
0,
0
],
[
0,
0.0974525,
0
],
[
0,
0,
-0.6932079
]
] | -80.486411 | -84.162411 | [
[
0,
0,
-0.01795615
],
[
0,
0,
0.00988632
],
[
0,
0,
-0.01587323
],
[
0,
0,
0.0077553
],
[
0,
0,
0.02109098
],
[
0,
0,
0.02168692
],
[
0,
0,
-0.03554854
],
[
0,
0,
0.01100227
],
[
0,
0,
0.02085974
],
[
0,
0,
-0.01316031
],
[
0,
0,
-0.00409591
],
[
0,
0,
-0.00564738
]
] | pbe | true | 156 | agm005266091-pbe-68 | 68 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68887844,
-2.92522327,
0
],
[
1.68887844,
2.92522327,
0
],
[
0,
0,
36.96706599
]
] | agm005266091 | [
[
1.68887844,
0.9750744428348219,
26.464783168229225
],
[
1.68887844,
0.9750744428348219,
22.676684740335446
],
[
1.68887844,
0.9750744428348219,
3.360606101396179
],
[
1.68887844,
0.9750744428348219,
17.238472601019645
],
[
1.68887844,
-0.9750744428348219,
10.38774997923792
],
[
1.68887844,
-0.9750744428348219,
24.570395151122536
],
[
1.68887844,
0.9750744428348219,
12.051136346032994
],
[
1.68887844,
-0.9750744428348219,
1.7050811508545367
],
[
1.68887844,
-0.9750744428348219,
15.583926908056075
],
[
1.68887844,
-0.9750744428348219,
5.015595399151627
],
[
1.68887844,
-0.9750744428348219,
18.893893674105854
],
[
1.68887844,
0.9750744428348219,
8.726823401013817
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.1298029,
0,
0
],
[
0,
0.1298029,
0
],
[
0,
0,
-0.51570145
]
] | -80.486416 | -84.162416 | [
[
0,
0,
-0.01477693
],
[
0,
0,
0.00709642
],
[
0,
0,
-0.01684513
],
[
0,
0,
0.00697306
],
[
0,
0,
0.02662853
],
[
0,
0,
0.02237208
],
[
0,
0,
-0.03316995
],
[
0,
0,
0.00983977
],
[
0,
0,
0.0180778
],
[
0,
0,
-0.01095751
],
[
0,
0,
-0.00402644
],
[
0,
0,
-0.0112117
]
] | pbe | true | 156 | agm005266091-pbe-69 | 69 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68937766,
-2.92608794,
0
],
[
1.68937766,
2.92608794,
0
],
[
0,
0,
38.51468699
]
] | agm005266091 | [
[
1.68937766,
0.9753626661739196,
27.221865714392422
],
[
1.68937766,
0.9753626661739196,
23.434384160917
],
[
1.68937766,
0.9753626661739196,
3.616749797517453
],
[
1.68937766,
0.9753626661739196,
18.084742281364736
],
[
1.68937766,
-0.9753626661739196,
10.854292279245698
],
[
1.68937766,
-0.9753626661739196,
25.327248921099123
],
[
1.68937766,
0.9753626661739196,
12.515074853416612
],
[
1.68937766,
-0.9753626661739196,
1.9631120829300552
],
[
1.68937766,
-0.9753626661739196,
16.433861448072083
],
[
1.68937766,
-0.9753626661739196,
5.270065914468485
],
[
1.68937766,
-0.9753626661739196,
19.74089269413136
],
[
1.68937766,
0.9753626661739196,
9.190688889399638
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.32792717,
0,
0
],
[
0,
-0.32792717,
0
],
[
0,
0,
-0.91208623
]
] | -80.474574 | -84.150574 | [
[
0,
0,
-0.02298308
],
[
0,
0,
0.00840167
],
[
0,
0,
-0.01356428
],
[
0,
0,
0.04639568
],
[
0,
0,
-0.03926816
],
[
0,
0,
0.04039491
],
[
0,
0,
0.0135937
],
[
0,
0,
-0.012149
],
[
0,
0,
-0.04521963
],
[
0,
0,
0.01750858
],
[
0,
0,
-0.01755103
],
[
0,
0,
0.02444065
]
] | pbe | true | 156 | agm005266091-pbe-7 | 7 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68891778,
-2.9252914,
0
],
[
1.68891778,
2.9252914,
0
],
[
0,
0,
36.95543328
]
] | agm005266091 | [
[
1.68891778,
0.975097152835276,
26.457692929523127
],
[
1.68891778,
0.975097152835276,
22.670273959737052
],
[
1.68891778,
0.975097152835276,
3.358569274733981
],
[
1.68891778,
0.975097152835276,
17.233001474871013
],
[
1.68891778,
-0.975097152835276,
10.385036626494191
],
[
1.68891778,
-0.975097152835276,
24.56421404653376
],
[
1.68891778,
0.975097152835276,
12.046819724991275
],
[
1.68891778,
-0.975097152835276,
1.703893075610976
],
[
1.68891778,
-0.975097152835276,
15.578854477552579
],
[
1.68891778,
-0.975097152835276,
5.013580659636835
],
[
1.68891778,
-0.975097152835276,
18.887886841746386
],
[
1.68891778,
0.975097152835276,
8.722875473914655
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.20448998,
0,
0
],
[
0,
0.20448998,
0
],
[
0,
0,
-0.20091056
]
] | -80.486494 | -84.162494 | [
[
0,
0,
-0.00393704
],
[
0,
0,
0.0095242
],
[
0,
0,
-0.00819236
],
[
0,
0,
0.00740547
],
[
0,
0,
-0.01312482
],
[
0,
0,
0.00957186
],
[
0,
0,
-0.01173343
],
[
0,
0,
-0.00143163
],
[
0,
0,
0.01290848
],
[
0,
0,
-0.01010647
],
[
0,
0,
0.00451028
],
[
0,
0,
0.00460544
]
] | pbe | true | 156 | agm005266091-pbe-70 | 70 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68893457,
-2.92532049,
0
],
[
1.68893457,
2.92532049,
0
],
[
0,
0,
36.95046642
]
] | agm005266091 | [
[
1.6889345699999998,
0.9751068495021366,
26.45466537163314
],
[
1.6889345699999998,
0.9751068495021366,
22.667536689295844
],
[
1.6889345699999998,
0.9751068495021366,
3.3576995992206617
],
[
1.6889345699999998,
0.9751068495021366,
17.230665383013573
],
[
1.6889345699999998,
-0.9751068495021366,
10.383878455085343
],
[
1.6889345699999998,
-0.9751068495021366,
24.56157510494866
],
[
1.6889345699999998,
0.9751068495021366,
12.04497669637051
],
[
1.6889345699999998,
-0.9751068495021366,
1.7033862025795354
],
[
1.6889345699999998,
-0.9751068495021366,
15.576688605121534
],
[
1.6889345699999998,
-0.9751068495021366,
5.012720597293731
],
[
1.6889345699999998,
-0.9751068495021366,
18.885322418992406
],
[
1.6889345699999998,
0.9751068495021366,
8.72118986572546
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.23337898,
0,
0
],
[
0,
0.23337898,
0
],
[
0,
0,
-0.07592424
]
] | -80.486503 | -84.162503 | [
[
0,
0,
0.00030347
],
[
0,
0,
0.00991581
],
[
0,
0,
-0.00138524
],
[
0,
0,
0.00600215
],
[
0,
0,
-0.02850478
],
[
0,
0,
0.00338456
],
[
0,
0,
-0.00276047
],
[
0,
0,
-0.00673457
],
[
0,
0,
0.00975955
],
[
0,
0,
-0.00957938
],
[
0,
0,
0.0080137
],
[
0,
0,
0.01158521
]
] | pbe | true | 156 | agm005266091-pbe-71 | 71 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68914641,
-2.9256874,
0
],
[
1.68914641,
2.9256874,
0
],
[
0,
0,
36.94425026
]
] | agm005266091 | [
[
1.6891464099999998,
0.9752291528379162,
26.450736198795518
],
[
1.6891464099999998,
0.9752291528379162,
22.664283414840362
],
[
1.6891464099999998,
0.9752291528379162,
3.3566921428406604
],
[
1.6891464099999998,
0.9752291528379162,
17.22790410869863
],
[
1.6891464099999998,
-0.9752291528379162,
10.381617685459492
],
[
1.6891464099999998,
-0.9752291528379162,
24.558174988043874
],
[
1.6891464099999998,
0.9752291528379162,
12.042660732549301
],
[
1.6891464099999998,
-0.9752291528379162,
1.7026533561576458
],
[
1.6891464099999998,
-0.9752291528379162,
15.574252867200842
],
[
1.6891464099999998,
-0.9752291528379162,
5.011446170208709
],
[
1.6891464099999998,
-0.9752291528379162,
18.88232933223936
],
[
1.6891464099999998,
0.9752291528379162,
8.719526529989809
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.11718301,
0,
0
],
[
0,
0.11718301,
0
],
[
0,
0,
0.06529842
]
] | -80.486546 | -84.162546 | [
[
0,
0,
0.00465406
],
[
0,
0,
0.0111002
],
[
0,
0,
-0.00183314
],
[
0,
0,
0.00705024
],
[
0,
0,
-0.02048126
],
[
0,
0,
-0.00169687
],
[
0,
0,
-0.00324271
],
[
0,
0,
-0.00879003
],
[
0,
0,
0.00760283
],
[
0,
0,
-0.00838239
],
[
0,
0,
0.00912502
],
[
0,
0,
0.00489406
]
] | pbe | true | 156 | agm005266091-pbe-72 | 72 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68941977,
-2.92616087,
0
],
[
1.68941977,
2.92616087,
0
],
[
0,
0,
36.93622879
]
] | agm005266091 | [
[
1.68941977,
0.975386976174406,
26.445666096826873
],
[
1.68941977,
0.975386976174406,
22.66008493581985
],
[
1.68941977,
0.975386976174406,
3.3553922915356518
],
[
1.68941977,
0.975386976174406,
17.224340817390782
],
[
1.68941977,
-0.975386976174406,
10.37870058555804
],
[
1.68941977,
-0.975386976174406,
24.553787287131044
],
[
1.68941977,
0.975386976174406,
12.039672191610897
],
[
1.68941977,
-0.975386976174406,
1.7017082034230608
],
[
1.68941977,
-0.975386976174406,
15.571109936805446
],
[
1.68941977,
-0.975386976174406,
5.00980143781939
],
[
1.68941977,
-0.975386976174406,
18.878466662799703
],
[
1.68941977,
0.975386976174406,
8.717379932143116
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.04576305,
0,
0
],
[
0,
-0.04576305,
0
],
[
0,
0,
0.2501677
]
] | -80.486578 | -84.162578 | [
[
0,
0,
0.01088973
],
[
0,
0,
0.01141197
],
[
0,
0,
-0.00358172
],
[
0,
0,
0.0094498
],
[
0,
0,
-0.01177983
],
[
0,
0,
-0.00503993
],
[
0,
0,
-0.00401966
],
[
0,
0,
-0.0124651
],
[
0,
0,
0.0039788
],
[
0,
0,
-0.00633077
],
[
0,
0,
0.01167759
],
[
0,
0,
-0.00419087
]
] | pbe | true | 156 | agm005266091-pbe-73 | 73 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68996649,
-2.92710782,
0
],
[
1.68996649,
2.92710782,
0
],
[
0,
0,
36.92018584
]
] | agm005266091 | [
[
1.6899664899999998,
0.9757026261807189,
26.43552537802415
],
[
1.6899664899999998,
0.9757026261807189,
22.651687399445645
],
[
1.6899664899999998,
0.9757026261807189,
3.352792962887213
],
[
1.6899664899999998,
0.9757026261807189,
17.21721436829525
],
[
1.6899664899999998,
-0.9757026261807189,
10.372866877656051
],
[
1.6899664899999998,
-0.9757026261807189,
24.545011386407037
],
[
1.6899664899999998,
0.9757026261807189,
12.033695593538363
],
[
1.6899664899999998,
-0.9757026261807189,
1.6998179089367857
],
[
1.6899664899999998,
-0.9757026261807189,
15.564824130088528
],
[
1.6899664899999998,
-0.9757026261807189,
5.006512696986033
],
[
1.6899664899999998,
-0.9757026261807189,
18.870741379023983
],
[
1.6899664899999998,
0.9757026261807189,
8.713087433455312
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.36385444,
0,
0
],
[
0,
-0.36385444,
0
],
[
0,
0,
0.61217797
]
] | -80.486564 | -84.162564 | [
[
0,
0,
0.02200348
],
[
0,
0,
0.01090611
],
[
0,
0,
-0.00053862
],
[
0,
0,
0.01144802
],
[
0,
0,
0.00748447
],
[
0,
0,
-0.01934412
],
[
0,
0,
-0.00640615
],
[
0,
0,
-0.01680375
],
[
0,
0,
-0.00338178
],
[
0,
0,
-0.00027996
],
[
0,
0,
0.01530261
],
[
0,
0,
-0.02039031
]
] | pbe | true | 156 | agm005266091-pbe-74 | 74 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68963929,
-2.9265411,
0
],
[
1.68963929,
2.9265411,
0
],
[
0,
0,
36.92978696
]
] | agm005266091 | [
[
1.68963929,
0.9755137195102742,
26.441594146829075
],
[
1.68963929,
0.9755137195102742,
22.656712721596158
],
[
1.68963929,
0.9755137195102742,
3.3543487986830622
],
[
1.68963929,
0.9755137195102742,
17.22147937058863
],
[
1.68963929,
-0.9755137195102742,
10.376358339319957
],
[
1.68963929,
-0.9755137195102742,
24.550263174310764
],
[
1.68963929,
0.9755137195102742,
12.037272553463001
],
[
1.68963929,
-0.9755137195102742,
1.7009494268885095
],
[
1.68963929,
-0.9755137195102742,
15.568585936875428
],
[
1.68963929,
-0.9755137195102742,
5.0084812267487715
],
[
1.68963929,
-0.9755137195102742,
18.875364738379574
],
[
1.68963929,
0.9755137195102742,
8.715656471451934
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.17368315,
0,
0
],
[
0,
-0.17368315,
0
],
[
0,
0,
0.38705004
]
] | -80.486585 | -84.162585 | [
[
0,
0,
0.01496018
],
[
0,
0,
0.01058816
],
[
0,
0,
-0.00060649
],
[
0,
0,
0.00932543
],
[
0,
0,
-0.0044356
],
[
0,
0,
-0.01167206
],
[
0,
0,
-0.00512877
],
[
0,
0,
-0.01335097
],
[
0,
0,
0.00054488
],
[
0,
0,
-0.0028906
],
[
0,
0,
0.01291223
],
[
0,
0,
-0.01024639
]
] | pbe | true | 156 | agm005266091-pbe-75 | 75 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6897179,
-2.92667725,
0
],
[
1.6897179,
2.92667725,
0
],
[
0,
0,
36.93004361
]
] | agm005266091 | [
[
1.6897179,
0.9755591028445152,
26.44265056423307
],
[
1.6897179,
0.9755591028445152,
22.657677838429343
],
[
1.6897179,
0.9755591028445152,
3.3539178707790853
],
[
1.6897179,
0.9755591028445152,
17.221956537087397
],
[
1.6897179,
-0.9755591028445152,
10.375814458505854
],
[
1.6897179,
-0.9755591028445152,
24.550885075782475
],
[
1.6897179,
0.9755591028445152,
12.036946654405895
],
[
1.6897179,
-0.9755591028445152,
1.7002012276359322
],
[
1.6897179,
-0.9755591028445152,
15.56889097061309
],
[
1.6897179,
-0.9755591028445152,
5.0080185863757825
],
[
1.6897179,
-0.9755591028445152,
18.875984500498184
],
[
1.6897179,
0.9755591028445152,
8.715279421410987
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.28794058,
0,
0
],
[
0,
-0.28794058,
0
],
[
0,
0,
0.24683097
]
] | -80.486624 | -84.162624 | [
[
0,
0,
0.00926183
],
[
0,
0,
0.00818337
],
[
0,
0,
-0.00506944
],
[
0,
0,
0.00885672
],
[
0,
0,
0.00026204
],
[
0,
0,
-0.00195224
],
[
0,
0,
-0.00902444
],
[
0,
0,
-0.00878731
],
[
0,
0,
0.00437986
],
[
0,
0,
-0.00461451
],
[
0,
0,
0.01022673
],
[
0,
0,
-0.01172262
]
] | pbe | true | 156 | agm005266091-pbe-76 | 76 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68995371,
-2.92708569,
0
],
[
1.68995371,
2.92708569,
0
],
[
0,
0,
36.93081355
]
] | agm005266091 | [
[
1.68995371,
0.9756952495139047,
26.445820989984238
],
[
1.68995371,
0.9756952495139047,
22.660572880840046
],
[
1.68995371,
0.9756952495139047,
3.352624309661531
],
[
1.68995371,
0.9756952495139047,
17.223388061732493
],
[
1.68995371,
-0.9756952495139047,
10.374182761883397
],
[
1.68995371,
-0.9756952495139047,
24.552750441876324
],
[
1.68995371,
0.9756952495139047,
12.035969289128674
],
[
1.68995371,
-0.9756952495139047,
1.6979569353442852
],
[
1.68995371,
-0.9756952495139047,
15.569805714717347
],
[
1.68995371,
-0.9756952495139047,
5.006630991724368
],
[
1.68995371,
-0.9756952495139047,
18.877844191796235
],
[
1.68995371,
0.9756952495139047,
8.714147493816657
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.63574082,
0,
0
],
[
0,
-0.63574082,
0
],
[
0,
0,
-0.18503244
]
] | -80.486682 | -84.162682 | [
[
0,
0,
-0.00919017
],
[
0,
0,
-0.00030951
],
[
0,
0,
-0.01853357
],
[
0,
0,
0.00681019
],
[
0,
0,
0.01653345
],
[
0,
0,
0.02517339
],
[
0,
0,
-0.02065516
],
[
0,
0,
0.00787103
],
[
0,
0,
0.01449738
],
[
0,
0,
-0.00702754
],
[
0,
0,
0.00009063
],
[
0,
0,
-0.01526012
]
] | pbe | true | 156 | agm005266091-pbe-77 | 77 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68990828,
-2.927007,
0
],
[
1.68990828,
2.927007,
0
],
[
0,
0,
36.93040366
]
] | agm005266091 | [
[
1.68990828,
0.9756690195133801,
26.445922996092044
],
[
1.68990828,
0.9756690195133801,
22.66072096123833
],
[
1.68990828,
0.9756690195133801,
3.35228463934129
],
[
1.68990828,
0.9756690195133801,
17.223402973379113
],
[
1.68990828,
-0.9756690195133801,
10.373830157765907
],
[
1.68990828,
-0.9756690195133801,
24.552806614882112
],
[
1.68990828,
0.9756690195133801,
12.0355469078109
],
[
1.68990828,
-0.9756690195133801,
1.6975931599845377
],
[
1.68990828,
-0.9756690195133801,
15.569790600417303
],
[
1.68990828,
-0.9756690195133801,
5.006299553702991
],
[
1.68990828,
-0.9756690195133801,
18.877878040570415
],
[
1.68990828,
0.9756690195133801,
8.713770105629099
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.58321344,
0,
0
],
[
0,
-0.58321344,
0
],
[
0,
0,
-0.15275415
]
] | -80.48671 | -84.16271 | [
[
0,
0,
-0.00928195
],
[
0,
0,
-0.00226918
],
[
0,
0,
-0.01993369
],
[
0,
0,
0.00828223
],
[
0,
0,
0.01428413
],
[
0,
0,
0.02785743
],
[
0,
0,
-0.01902213
],
[
0,
0,
0.00709913
],
[
0,
0,
0.01474252
],
[
0,
0,
-0.00692995
],
[
0,
0,
0.00074886
],
[
0,
0,
-0.01557739
]
] | pbe | true | 156 | agm005266091-pbe-78 | 78 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68977198,
-2.92677092,
0
],
[
1.68977198,
2.92677092,
0
],
[
0,
0,
36.92917399
]
] | agm005266091 | [
[
1.6897719799999997,
0.975590326178473,
26.446229331028125
],
[
1.6897719799999997,
0.975590326178473,
22.661166257088276
],
[
1.6897719799999997,
0.975590326178473,
3.351265668664556
],
[
1.6897719799999997,
0.975590326178473,
17.223446942289247
],
[
1.6897719799999997,
-0.975590326178473,
10.372772007748813
],
[
1.6897719799999997,
-0.975590326178473,
24.552973982247998
],
[
1.6897719799999997,
0.975590326178473,
12.034279433029916
],
[
1.6897719799999997,
-0.975590326178473,
1.6965018798457667
],
[
1.6897719799999997,
-0.975590326178473,
15.569745605806151
],
[
1.6897719799999997,
-0.975590326178473,
5.005304537797921
],
[
1.6897719799999997,
-0.975590326178473,
18.877978815895382
],
[
1.6897719799999997,
0.975590326178473,
8.712638347740137
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.43500241,
0,
0
],
[
0,
-0.43500241,
0
],
[
0,
0,
-0.05464837
]
] | -80.486788 | -84.162788 | [
[
0,
0,
-0.00915812
],
[
0,
0,
-0.00768965
],
[
0,
0,
-0.01686701
],
[
0,
0,
0.00604048
],
[
0,
0,
0.01074046
],
[
0,
0,
0.03021905
],
[
0,
0,
-0.01462619
],
[
0,
0,
0.00785886
],
[
0,
0,
0.01422239
],
[
0,
0,
-0.00493933
],
[
0,
0,
0.0007241
],
[
0,
0,
-0.01652503
]
] | pbe | true | 156 | agm005266091-pbe-79 | 79 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6893918,
-2.92611243,
0
],
[
1.6893918,
2.92611243,
0
],
[
0,
0,
38.49557059
]
] | agm005266091 | [
[
1.6893918,
0.9753708295074163,
27.20968519111987
],
[
1.6893918,
0.9753708295074163,
23.422439757366785
],
[
1.6893918,
0.9753708295074163,
3.6147744987501196
],
[
1.6893918,
0.9753708295074163,
18.07550316612079
],
[
1.6893918,
-0.9753708295074163,
10.848814774471094
],
[
1.6893918,
-0.9753708295074163,
25.31518573762314
],
[
1.6893918,
0.9753708295074163,
12.509430924246924
],
[
1.6893918,
-0.9753708295074163,
1.9614266976573858
],
[
1.6893918,
-0.9753708295074163,
16.424824647892766
],
[
1.6893918,
-0.9753708295074163,
5.267827423772133
],
[
1.6893918,
-0.9753708295074163,
19.73129736072452
],
[
1.6893918,
0.9753708295074163,
9.185577846249496
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.26042363,
0,
0
],
[
0,
-0.26042363,
0
],
[
0,
0,
-0.67210301
]
] | -80.474699 | -84.150699 | [
[
0,
0,
-0.02168096
],
[
0,
0,
0.00691939
],
[
0,
0,
-0.01269031
],
[
0,
0,
0.0452991
],
[
0,
0,
-0.03533216
],
[
0,
0,
0.03731164
],
[
0,
0,
0.0165827
],
[
0,
0,
-0.01637392
],
[
0,
0,
-0.04799441
],
[
0,
0,
0.02122269
],
[
0,
0,
-0.01288181
],
[
0,
0,
0.01961805
]
] | pbe | true | 156 | agm005266091-pbe-8 | 8 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68949938,
-2.92629876,
0
],
[
1.68949938,
2.92629876,
0
],
[
0,
0,
36.92671466
]
] | agm005266091 | [
[
1.68949938,
0.9754329395086585,
26.44684140166556
],
[
1.68949938,
0.9754329395086585,
22.662056245946193
],
[
1.68949938,
0.9754329395086585,
3.349228278763178
],
[
1.68949938,
0.9754329395086585,
17.223534761413276
],
[
1.68949938,
-0.9754329395086585,
10.370655852918853
],
[
1.68949938,
-0.9754329395086585,
24.55330889612432
],
[
1.68949938,
0.9754329395086585,
12.03174465988835
],
[
1.68949938,
-0.9754329395086585,
1.6943195267591782
],
[
1.68949938,
-0.9754329395086585,
15.569655156946851
],
[
1.68949938,
-0.9754329395086585,
5.003314303564553
],
[
1.68949938,
-0.9754329395086585,
18.878180595208896
],
[
1.68949938,
0.9754329395086585,
8.710374263931822
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.13607036,
0,
0
],
[
0,
-0.13607036,
0
],
[
0,
0,
0.14027237
]
] | -80.48692 | -84.16292 | [
[
0,
0,
-0.00794965
],
[
0,
0,
-0.01751831
],
[
0,
0,
-0.02087814
],
[
0,
0,
0.00593157
],
[
0,
0,
0.00421725
],
[
0,
0,
0.04060098
],
[
0,
0,
-0.00492959
],
[
0,
0,
0.00604728
],
[
0,
0,
0.01416367
],
[
0,
0,
-0.00389831
],
[
0,
0,
0.00231085
],
[
0,
0,
-0.0180976
]
] | pbe | true | 156 | agm005266091-pbe-80 | 80 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68895417,
-2.92535443,
0
],
[
1.68895417,
2.92535443,
0
],
[
0,
0,
36.92179599
]
] | agm005266091 | [
[
1.6889541699999997,
0.9751181628356963,
26.448065695064212
],
[
1.6889541699999997,
0.9751181628356963,
22.663835628045625
],
[
1.6889541699999997,
0.9751181628356963,
3.3451531153618292
],
[
1.6889541699999997,
0.9751181628356963,
17.223709901556443
],
[
1.6889541699999997,
-0.9751181628356963,
10.36642374081413
],
[
1.6889541699999997,
-0.9751181628356963,
24.553977929995174
],
[
1.6889541699999997,
0.9751181628356963,
12.026675802993582
],
[
1.6889541699999997,
-0.9751181628356963,
1.6899556470534078
],
[
1.6889541699999997,
-0.9751181628356963,
15.569473876815602
],
[
1.6889541699999997,
-0.9751181628356963,
4.999334865062567
],
[
1.6889541699999997,
-0.9751181628356963,
18.878583934931996
],
[
1.6889541699999997,
0.9751181628356963,
8.705846766829964
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.46002575,
0,
0
],
[
0,
0.46002575,
0
],
[
0,
0,
0.53049479
]
] | -80.487095 | -84.163095 | [
[
0,
0,
-0.00671402
],
[
0,
0,
-0.0379627
],
[
0,
0,
-0.02341699
],
[
0,
0,
0.00336019
],
[
0,
0,
-0.01184213
],
[
0,
0,
0.06128202
],
[
0,
0,
0.01436414
],
[
0,
0,
0.00518508
],
[
0,
0,
0.01284713
],
[
0,
0,
0.00063718
],
[
0,
0,
0.00392842
],
[
0,
0,
-0.02166831
]
] | pbe | true | 156 | agm005266091-pbe-81 | 81 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68786376,
-2.92346579,
0
],
[
1.68786376,
2.92346579,
0
],
[
0,
0,
36.91195865
]
] | agm005266091 | [
[
1.68786376,
0.9744886161564387,
26.450511225740286
],
[
1.68786376,
0.9744886161564387,
22.667392033635846
],
[
1.68786376,
0.9744886161564387,
3.337005320175993
],
[
1.68786376,
0.9744886161564387,
17.224059315437643
],
[
1.68786376,
-0.9744886161564387,
10.357961426108163
],
[
1.68786376,
-0.9744886161564387,
24.555313956163104
],
[
1.68786376,
0.9744886161564387,
12.016539383314141
],
[
1.68786376,
-0.9744886161564387,
1.6812293497511366
],
[
1.68786376,
-0.9744886161564387,
15.569110542006134
],
[
1.68786376,
-0.9744886161564387,
4.991377897932976
],
[
1.68786376,
-0.9744886161564387,
18.879388651162834
],
[
1.68786376,
0.9744886161564387,
8.696793725883303
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
1.66412827,
0,
0
],
[
0,
1.66412827,
0
],
[
0,
0,
1.32131286
]
] | -80.487054 | -84.163054 | [
[
0,
0,
-0.00412452
],
[
0,
0,
-0.07952518
],
[
0,
0,
-0.02936341
],
[
0,
0,
0.00004442
],
[
0,
0,
-0.04156715
],
[
0,
0,
0.09952609
],
[
0,
0,
0.05286559
],
[
0,
0,
0.00208397
],
[
0,
0,
0.01153204
],
[
0,
0,
0.00833315
],
[
0,
0,
0.00825684
],
[
0,
0,
-0.02806185
]
] | pbe | true | 156 | agm005266091-pbe-82 | 82 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68849705,
-2.92456269,
0
],
[
1.68849705,
2.92456269,
0
],
[
0,
0,
36.91767203
]
] | agm005266091 | [
[
1.68849705,
0.9748542494970848,
26.44909021020983
],
[
1.68849705,
0.9748542494970848,
22.66532564521795
],
[
1.68849705,
0.9748542494970848,
3.3417382024750797
],
[
1.68849705,
0.9748542494970848,
17.22385571330427
],
[
1.68849705,
-0.9748542494970848,
10.362876556996829
],
[
1.68849705,
-0.9748542494970848,
24.55453730331924
],
[
1.68849705,
0.9748542494970848,
12.02242706916669
],
[
1.68849705,
-0.9748542494970848,
1.6862981039090377
],
[
1.68849705,
-0.9748542494970848,
15.569321205233125
],
[
1.68849705,
-0.9748542494970848,
4.995999888949925
],
[
1.68849705,
-0.9748542494970848,
18.87892072832249
],
[
1.68849705,
0.9748542494970848,
8.702052385141933
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.96274832,
0,
0
],
[
0,
0.96274832,
0
],
[
0,
0,
0.85983885
]
] | -80.48714 | -84.16314 | [
[
0,
0,
-0.00607101
],
[
0,
0,
-0.05590259
],
[
0,
0,
-0.02657268
],
[
0,
0,
0.00296348
],
[
0,
0,
-0.02399794
],
[
0,
0,
0.07669977
],
[
0,
0,
0.0307228
],
[
0,
0,
0.00345886
],
[
0,
0,
0.01289849
],
[
0,
0,
0.00343821
],
[
0,
0,
0.00630936
],
[
0,
0,
-0.02394675
]
] | pbe | true | 156 | agm005266091-pbe-83 | 83 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68847013,
-2.92451605,
0
],
[
1.68847013,
2.92451605,
0
],
[
0,
0,
36.91789235
]
] | agm005266091 | [
[
1.6884701299999998,
0.9748387028301071,
26.44985830779739
],
[
1.6884701299999998,
0.9748387028301071,
22.666006924644194
],
[
1.6884701299999998,
0.9748387028301071,
3.341246832737204
],
[
1.6884701299999998,
0.9748387028301071,
17.22428522644524
],
[
1.6884701299999998,
-0.9748387028301071,
10.362532304518327
],
[
1.6884701299999998,
-0.9748387028301071,
24.555307754074704
],
[
1.6884701299999998,
0.9748387028301071,
12.022090505602323
],
[
1.6884701299999998,
-0.9748387028301071,
1.6857732272628096
],
[
1.6884701299999998,
-0.9748387028301071,
15.569679560619994
],
[
1.6884701299999998,
-0.9748387028301071,
4.995602564431239
],
[
1.6884701299999998,
-0.9748387028301071,
18.87942287909925
],
[
1.6884701299999998,
0.9748387028301071,
8.701630661331711
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.97374288,
0,
0
],
[
0,
0.97374288,
0
],
[
0,
0,
0.82518552
]
] | -80.487172 | -84.163172 | [
[
0,
0,
-0.00620458
],
[
0,
0,
-0.05523352
],
[
0,
0,
-0.02438261
],
[
0,
0,
0.00202271
],
[
0,
0,
-0.0251991
],
[
0,
0,
0.07519641
],
[
0,
0,
0.03082328
],
[
0,
0,
0.00474129
],
[
0,
0,
0.01327704
],
[
0,
0,
0.0031085
],
[
0,
0,
0.00514292
],
[
0,
0,
-0.02329234
]
] | pbe | true | 156 | agm005266091-pbe-84 | 84 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68838935,
-2.92437614,
0
],
[
1.68838935,
2.92437614,
0
],
[
0,
0,
36.91855329
]
] | agm005266091 | [
[
1.68838935,
0.9747920661625078,
26.452163737489307
],
[
1.68838935,
0.9747920661625078,
22.66805042055973
],
[
1.68838935,
0.9747920661625078,
3.339772315911592
],
[
1.68838935,
0.9747920661625078,
17.225572672377865
],
[
1.68838935,
-0.9747920661625078,
10.361499143201874
],
[
1.68838935,
-0.9747920661625078,
24.557618399347238
],
[
1.68838935,
0.9747920661625078,
12.021081148341663
],
[
1.68838935,
-0.9747920661625078,
1.68419892728803
],
[
1.68838935,
-0.9747920661625078,
15.570754268169084
],
[
1.68838935,
-0.9747920661625078,
4.994410188394786
],
[
1.68838935,
-0.9747920661625078,
18.88092971827915
],
[
1.68838935,
0.9747920661625078,
8.700365820452836
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
1.0038131,
0,
0
],
[
0,
1.0038131,
0
],
[
0,
0,
0.71797244
]
] | -80.487266 | -84.163266 | [
[
0,
0,
-0.00435883
],
[
0,
0,
-0.05183727
],
[
0,
0,
-0.02408549
],
[
0,
0,
0.00197593
],
[
0,
0,
-0.02713975
],
[
0,
0,
0.07332985
],
[
0,
0,
0.0309686
],
[
0,
0,
0.00474732
],
[
0,
0,
0.0158383
],
[
0,
0,
-0.00117247
],
[
0,
0,
0.00268493
],
[
0,
0,
-0.02095111
]
] | pbe | true | 156 | agm005266091-pbe-85 | 85 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6882278,
-2.92409632,
0
],
[
1.6882278,
2.92409632,
0
],
[
0,
0,
36.91987517
]
] | agm005266091 | [
[
1.6882278,
0.9746987928273088,
26.45677405525071
],
[
1.6882278,
0.9746987928273088,
22.67213721910785
],
[
1.6882278,
0.9746987928273088,
3.336823117448372
],
[
1.6882278,
0.9746987928273088,
17.22814766941189
],
[
1.6882278,
-0.9746987928273088,
10.359433058861942
],
[
1.6882278,
-0.9746987928273088,
24.562239890870952
],
[
1.6882278,
0.9746987928273088,
12.019062302280064
],
[
1.6882278,
-0.9746987928273088,
1.6810494165942529
],
[
1.6882278,
-0.9746987928273088,
15.572904137965214
],
[
1.6882278,
-0.9746987928273088,
4.99202529863486
],
[
1.6882278,
-0.9746987928273088,
18.883943891389865
],
[
1.6882278,
0.9746987928273088,
8.697835986097258
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
1.06449075,
0,
0
],
[
0,
1.06449075,
0
],
[
0,
0,
0.50670786
]
] | -80.487438 | -84.163438 | [
[
0,
0,
-0.00399822
],
[
0,
0,
-0.0483763
],
[
0,
0,
-0.01869313
],
[
0,
0,
0.00251411
],
[
0,
0,
-0.03150637
],
[
0,
0,
0.06342161
],
[
0,
0,
0.03231934
],
[
0,
0,
0.00767648
],
[
0,
0,
0.02104321
],
[
0,
0,
-0.00721662
],
[
0,
0,
-0.00207207
],
[
0,
0,
-0.01511202
]
] | pbe | true | 156 | agm005266091-pbe-86 | 86 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68790469,
-2.92353668,
0
],
[
1.68790469,
2.92353668,
0
],
[
0,
0,
36.92251893
]
] | agm005266091 | [
[
1.6879046900000003,
0.9745122461569115,
26.46599547771512
],
[
1.6879046900000003,
0.9745122461569115,
22.68031188901313
],
[
1.6879046900000003,
0.9745122461569115,
3.330924799724316
],
[
1.6879046900000003,
0.9745122461569115,
17.233298084155035
],
[
1.6879046900000003,
-0.9745122461569115,
10.355299997413102
],
[
1.6879046900000003,
-0.9745122461569115,
24.57148404705811
],
[
1.6879046900000003,
0.9745122461569115,
12.015024083995755
],
[
1.6879046900000003,
-0.9745122461569115,
1.6747504441115943
],
[
1.6879046900000003,
-0.9745122461569115,
15.577203850408393
],
[
1.6879046900000003,
-0.9745122461569115,
4.987255337592112
],
[
1.6879046900000003,
-0.9745122461569115,
18.88997200144888
],
[
1.6879046900000003,
0.9745122461569115,
8.692776076219987
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
1.18643705,
0,
0
],
[
0,
1.18643705,
0
],
[
0,
0,
0.08248491
]
] | -80.487725 | -84.163725 | [
[
0,
0,
-0.00083742
],
[
0,
0,
-0.03820814
],
[
0,
0,
-0.01066212
],
[
0,
0,
0.00268225
],
[
0,
0,
-0.04281684
],
[
0,
0,
0.05174745
],
[
0,
0,
0.03419126
],
[
0,
0,
0.01115068
],
[
0,
0,
0.03017033
],
[
0,
0,
-0.02039267
],
[
0,
0,
-0.01217208
],
[
0,
0,
-0.00485271
]
] | pbe | true | 156 | agm005266091-pbe-87 | 87 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68725847,
-2.9224174,
0
],
[
1.68725847,
2.9224174,
0
],
[
0,
0,
36.92780646
]
] | agm005266091 | [
[
1.68725847,
0.9741391528161162,
26.484440369748086
],
[
1.68725847,
0.9741391528161162,
22.69666294162974
],
[
1.68725847,
0.9741391528161162,
3.319126267056425
],
[
1.68725847,
0.9741391528161162,
17.243600231733165
],
[
1.68725847,
-0.9741391528161162,
10.34703252153971
],
[
1.68725847,
-0.9741391528161162,
24.589973735517813
],
[
1.68725847,
0.9741391528161162,
12.006946284590262
],
[
1.68725847,
-0.9741391528161162,
1.6621508495658972
],
[
1.68725847,
-0.9741391528161162,
15.585804278383096
],
[
1.68725847,
-0.9741391528161162,
4.977713952576997
],
[
1.68725847,
-0.9741391528161162,
18.90202986624209
],
[
1.68725847,
0.9741391528161162,
8.682654925244275
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
1.43258958,
0,
0
],
[
0,
1.43258958,
0
],
[
0,
0,
-0.75999978
]
] | -80.48807 | -84.16407 | [
[
0,
0,
0.00533689
],
[
0,
0,
-0.01907233
],
[
0,
0,
0.00677577
],
[
0,
0,
0.00144685
],
[
0,
0,
-0.06487334
],
[
0,
0,
0.02661403
],
[
0,
0,
0.03729861
],
[
0,
0,
0.02028931
],
[
0,
0,
0.04901971
],
[
0,
0,
-0.04626032
],
[
0,
0,
-0.03256484
],
[
0,
0,
0.01598966
]
] | pbe | true | 156 | agm005266091-pbe-88 | 88 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68769938,
-2.92318108,
0
],
[
1.68769938,
2.92318108,
0
],
[
0,
0,
36.92195376
]
] | agm005266091 | [
[
1.68769938,
0.9743937128212073,
26.48518373807259
],
[
1.68769938,
0.9743937128212073,
22.69714229308747
],
[
1.68769938,
0.9743937128212073,
3.3146222463618003
],
[
1.68769938,
0.9743937128212073,
17.243488746667353
],
[
1.68769938,
-0.9743937128212073,
10.341227451402197
],
[
1.68769938,
-0.9743937128212073,
24.59142719215918
],
[
1.68769938,
0.9743937128212073,
12.002324736331417
],
[
1.68769938,
-0.9743937128212073,
1.65791572017372
],
[
1.68769938,
-0.9743937128212073,
15.586150116630902
],
[
1.68769938,
-0.9743937128212073,
4.972858449094157
],
[
1.68769938,
-0.9743937128212073,
18.90167288944491
],
[
1.68769938,
0.9743937128212073,
8.67773467011303
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
0.97493253,
0,
0
],
[
0,
0.97493253,
0
],
[
0,
0,
-0.99902111
]
] | -80.488554 | -84.164554 | [
[
0,
0,
0.00814084
],
[
0,
0,
-0.00127507
],
[
0,
0,
0.00652838
],
[
0,
0,
0.00227212
],
[
0,
0,
-0.03735296
],
[
0,
0,
0.00859246
],
[
0,
0,
0.01559987
],
[
0,
0,
0.02068354
],
[
0,
0,
0.04590224
],
[
0,
0,
-0.0451709
],
[
0,
0,
-0.03358962
],
[
0,
0,
0.0096691
]
] | pbe | true | 156 | agm005266091-pbe-89 | 89 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68942008,
-2.92616141,
0
],
[
1.68942008,
2.92616141,
0
],
[
0,
0,
38.45733781
]
] | agm005266091 | [
[
1.68942008,
0.9753871561744095,
27.185321731882503
],
[
1.68942008,
0.9753871561744095,
23.39855112578617
],
[
1.68942008,
0.9753871561744095,
3.6108248244551766
],
[
1.68942008,
0.9753871561744095,
18.057024959266894
],
[
1.68942008,
-0.9753871561744095,
10.837859654379066
],
[
1.68942008,
-0.9753871561744095,
25.291058255525446
],
[
1.68942008,
0.9753871561744095,
12.498141765179275
],
[
1.68942008,
-0.9753871561744095,
1.9580576620364185
],
[
1.68942008,
-0.9753871561744095,
16.40675290892525
],
[
1.68942008,
-0.9753871561744095,
5.26335009021911
],
[
1.68942008,
-0.9753871561744095,
19.71210609970168
],
[
1.68942008,
0.9753871561744095,
9.175357401467084
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.13521417,
0,
0
],
[
0,
-0.13521417,
0
],
[
0,
0,
-0.2478794
]
] | -80.474911 | -84.150911 | [
[
0,
0,
-0.01841997
],
[
0,
0,
0.00418468
],
[
0,
0,
-0.01146143
],
[
0,
0,
0.04053802
],
[
0,
0,
-0.0309155
],
[
0,
0,
0.03840088
],
[
0,
0,
0.02221995
],
[
0,
0,
-0.02474677
],
[
0,
0,
-0.05523792
],
[
0,
0,
0.03023315
],
[
0,
0,
-0.00273292
],
[
0,
0,
0.00793783
]
] | pbe | true | 156 | agm005266091-pbe-9 | 9 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68902211,
-2.92547211,
0
],
[
1.68902211,
2.92547211,
0
],
[
0,
0,
36.90439567
]
] | agm005266091 | [
[
1.68902211,
0.9751573895031473,
26.487407035031325
],
[
1.68902211,
0.9751573895031473,
22.698574444471795
],
[
1.68902211,
0.9751573895031473,
3.301116275835378
],
[
1.68902211,
0.9751573895031473,
17.243150047729813
],
[
1.68902211,
-0.9751573895031473,
10.323818690528322
],
[
1.68902211,
-0.9751573895031473,
24.595779235888386
],
[
1.68902211,
0.9751573895031473,
11.988463420795231
],
[
1.68902211,
-0.9751573895031473,
1.6452160421224782
],
[
1.68902211,
-0.9751573895031473,
15.587183017060752
],
[
1.68902211,
-0.9751573895031473,
4.958298568253854
],
[
1.68902211,
-0.9751573895031473,
18.9005973137092
],
[
1.68902211,
0.9751573895031473,
8.662978803454994
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.38671621,
0,
0
],
[
0,
-0.38671621,
0
],
[
0,
0,
-1.71022922
]
] | -80.489359 | -84.165359 | [
[
0,
0,
0.01434964
],
[
0,
0,
0.04924284
],
[
0,
0,
0.00200796
],
[
0,
0,
0.01072104
],
[
0,
0,
0.04664387
],
[
0,
0,
-0.05103989
],
[
0,
0,
-0.04707074
],
[
0,
0,
0.0213336
],
[
0,
0,
0.03857286
],
[
0,
0,
-0.04296203
],
[
0,
0,
-0.03386839
],
[
0,
0,
-0.00793077
]
] | pbe | true | 156 | agm005266091-pbe-90 | 90 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68944651,
-2.92620719,
0
],
[
1.68944651,
2.92620719,
0
],
[
0,
0,
36.89876217
]
] | agm005266091 | [
[
1.6894465100000002,
0.9754024161747147,
26.4881199512103
],
[
1.6894465100000002,
0.9754024161747147,
22.699033663376202
],
[
1.6894465100000002,
0.9754024161747147,
3.296783740937204
],
[
1.6894465100000002,
0.9754024161747147,
17.24304099767327
],
[
1.6894465100000002,
-0.9754024161747147,
10.318233696786391
],
[
1.6894465100000002,
-0.9754024161747147,
24.597174621098635
],
[
1.6894465100000002,
0.9754024161747147,
11.984016138359525
],
[
1.6894465100000002,
-0.9754024161747147,
1.6411418171836296
],
[
1.6894465100000002,
-0.9754024161747147,
15.587514198057665
],
[
1.6894465100000002,
-0.9754024161747147,
4.9536274573746555
],
[
1.6894465100000002,
-0.9754024161747147,
18.90025185679431
],
[
1.6894465100000002,
0.9754024161747147,
8.65824472986157
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.82060956,
0,
0
],
[
0,
-0.82060956,
0
],
[
0,
0,
-1.93514667
]
] | -80.489416 | -84.165416 | [
[
0,
0,
0.01720808
],
[
0,
0,
0.06625881
],
[
0,
0,
0.0019991
],
[
0,
0,
0.01158222
],
[
0,
0,
0.0725647
],
[
0,
0,
-0.06775587
],
[
0,
0,
-0.06780886
],
[
0,
0,
0.02159234
],
[
0,
0,
0.03553617
],
[
0,
0,
-0.04200065
],
[
0,
0,
-0.0349564
],
[
0,
0,
-0.01421965
]
] | pbe | true | 156 | agm005266091-pbe-91 | 91 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68967368,
-2.92660066,
0
],
[
1.68967368,
2.92660066,
0
],
[
0,
0,
36.88024696
]
] | agm005266091 | [
[
1.6896736800000003,
0.9755335728440045,
26.480205775341965
],
[
1.6896736800000003,
0.9755335728440045,
22.69255388661163
],
[
1.6896736800000003,
0.9755335728440045,
3.29094429704342
],
[
1.6896736800000003,
0.9755335728440045,
17.237263530127983
],
[
1.6896736800000003,
-0.9755335728440045,
10.309315777136433
],
[
1.6896736800000003,
-0.9755335728440045,
24.58986925554292
],
[
1.6896736800000003,
0.9755335728440045,
11.974513141343467
],
[
1.6896736800000003,
-0.9755335728440045,
1.6363182868250032
],
[
1.6896736800000003,
-0.9755335728440045,
15.582991201477912
],
[
1.6896736800000003,
-0.9755335728440045,
4.946463178040739
],
[
1.6896736800000003,
-0.9755335728440045,
18.893238250977728
],
[
1.6896736800000003,
0.9755335728440045,
8.650026259689927
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.752985,
0,
0
],
[
0,
-0.752985,
0
],
[
0,
0,
-1.21769416
]
] | -80.489803 | -84.165803 | [
[
0,
0,
0.02335262
],
[
0,
0,
0.05792875
],
[
0,
0,
-0.00071176
],
[
0,
0,
0.0111851
],
[
0,
0,
0.07375946
],
[
0,
0,
-0.06520703
],
[
0,
0,
-0.06029006
],
[
0,
0,
0.00768436
],
[
0,
0,
0.0176262
],
[
0,
0,
-0.02385542
],
[
0,
0,
-0.01814997
],
[
0,
0,
-0.02332225
]
] | pbe | true | 156 | agm005266091-pbe-92 | 92 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69005645,
-2.92726363,
0
],
[
1.69005645,
2.92726363,
0
],
[
0,
0,
36.84904975
]
] | agm005266091 | [
[
1.69005645,
0.9757545628484244,
26.466863515572772
],
[
1.69005645,
0.9757545628484244,
22.681628527346955
],
[
1.69005645,
0.9757545628484244,
3.28111161387751
],
[
1.69005645,
0.9757545628484244,
17.227525133297465
],
[
1.69005645,
-0.9757545628484244,
10.294294249454024
],
[
1.69005645,
-0.9757545628484244,
24.577552670939177
],
[
1.69005645,
0.9757545628484244,
11.958506040860787
],
[
1.69005645,
-0.9757545628484244,
1.628196635652605
],
[
1.69005645,
-0.9757545628484244,
15.575365929082933
],
[
1.69005645,
-0.9757545628484244,
4.934398399014392
],
[
1.69005645,
-0.9757545628484244,
18.881416611340747
],
[
1.69005645,
0.9757545628484244,
8.63618355521437
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.63578717,
0,
0
],
[
0,
-0.63578717,
0
],
[
0,
0,
-0.00400946
]
] | -80.490234 | -84.166234 | [
[
0,
0,
0.03293899
],
[
0,
0,
0.04315113
],
[
0,
0,
-0.00859843
],
[
0,
0,
0.01411053
],
[
0,
0,
0.07791831
],
[
0,
0,
-0.06295917
],
[
0,
0,
-0.04704589
],
[
0,
0,
-0.01716668
],
[
0,
0,
-0.01137567
],
[
0,
0,
0.00525166
],
[
0,
0,
0.01116856
],
[
0,
0,
-0.03739334
]
] | pbe | true | 156 | agm005266091-pbe-93 | 93 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69082198,
-2.92858958,
0
],
[
1.69082198,
2.92858958,
0
],
[
0,
0,
36.78665533
]
] | agm005266091 | [
[
1.69082198,
0.9761965461905974,
26.440148068917765
],
[
1.69082198,
0.9761965461905974,
22.65975051206886
],
[
1.69082198,
0.9761965461905974,
3.261469914235237
],
[
1.69082198,
0.9761965461905974,
17.208031833076586
],
[
1.69082198,
-0.9761965461905974,
10.264273268157895
],
[
1.69082198,
-0.9761965461905974,
24.5528907514535
],
[
1.69082198,
0.9761965461905974,
11.926511765100296
],
[
1.69082198,
-0.9761965461905974,
1.6119757861653614
],
[
1.69082198,
-0.9761965461905974,
15.560095987726486
],
[
1.69082198,
-0.9761965461905974,
4.910294893044659
],
[
1.69082198,
-0.9761965461905974,
18.85775918854125
],
[
1.69082198,
0.9761965461905974,
8.60851989068362
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.39948353,
0,
0
],
[
0,
-0.39948353,
0
],
[
0,
0,
2.42265571
]
] | -80.490212 | -84.166212 | [
[
0,
0,
0.05278833
],
[
0,
0,
0.01364407
],
[
0,
0,
-0.01947019
],
[
0,
0,
0.01462165
],
[
0,
0,
0.08461114
],
[
0,
0,
-0.05589253
],
[
0,
0,
-0.02168284
],
[
0,
0,
-0.06515054
],
[
0,
0,
-0.07225205
],
[
0,
0,
0.06683434
],
[
0,
0,
0.0693661
],
[
0,
0,
-0.06741748
]
] | pbe | true | 156 | agm005266091-pbe-94 | 94 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.6903926,
-2.92784587,
0
],
[
1.6903926,
2.92784587,
0
],
[
0,
0,
36.82165163
]
] | agm005266091 | [
[
1.6903926,
0.9759486428523059,
26.455122802608876
],
[
1.6903926,
0.9759486428523059,
22.67201292274781
],
[
1.6903926,
0.9759486428523059,
3.27249446307843
],
[
1.6903926,
0.9759486428523059,
17.218960502049182
],
[
1.6903926,
-0.9759486428523059,
10.281118428919722
],
[
1.6903926,
-0.9759486428523059,
24.56671408870187
],
[
1.6903926,
0.9759486428523059,
11.944463266218229
],
[
1.6903926,
-0.9759486428523059,
1.6210809455575923
],
[
1.6903926,
-0.9759486428523059,
15.568654579809374
],
[
1.6903926,
-0.9759486428523059,
4.923822554367486
],
[
1.6903926,
-0.9759486428523059,
18.87102392172129
],
[
1.6903926,
0.9759486428523059,
8.624043214244256
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.53470713,
0,
0
],
[
0,
-0.53470713,
0
],
[
0,
0,
1.0632662
]
] | -80.490369 | -84.166369 | [
[
0,
0,
0.04186791
],
[
0,
0,
0.03047262
],
[
0,
0,
-0.0138112
],
[
0,
0,
0.01421648
],
[
0,
0,
0.08095867
],
[
0,
0,
-0.05894793
],
[
0,
0,
-0.03603527
],
[
0,
0,
-0.03875695
],
[
0,
0,
-0.03786836
],
[
0,
0,
0.03178221
],
[
0,
0,
0.03676466
],
[
0,
0,
-0.05064283
]
] | pbe | true | 156 | agm005266091-pbe-95 | 95 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69032746,
-2.92773305,
0
],
[
1.69032746,
2.92773305,
0
],
[
0,
0,
36.81727508
]
] | agm005266091 | [
[
1.69032746,
0.9759110361848871,
26.45708679500942
],
[
1.69032746,
0.9759110361848871,
22.67386768200564
],
[
1.69032746,
0.9759110361848871,
3.2684086781514026
],
[
1.69032746,
0.9759110361848871,
17.219523498303182
],
[
1.69032746,
-0.9759110361848871,
10.27797899146445
],
[
1.69032746,
-0.9759110361848871,
24.567120577580724
],
[
1.69032746,
0.9759110361848871,
11.939596737219217
],
[
1.69032746,
-0.9759110361848871,
1.6169749588565137
],
[
1.69032746,
-0.9759110361848871,
15.568993274938757
],
[
1.69032746,
-0.9759110361848871,
4.919806316516714
],
[
1.69032746,
-0.9759110361848871,
18.87138797971651
],
[
1.69032746,
0.9759110361848871,
8.619033075362237
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.48460587,
0,
0
],
[
0,
-0.48460587,
0
],
[
0,
0,
1.05022339
]
] | -80.490746 | -84.166746 | [
[
0,
0,
0.02503597
],
[
0,
0,
0.01356405
],
[
0,
0,
-0.01146762
],
[
0,
0,
0.00733822
],
[
0,
0,
0.03213946
],
[
0,
0,
-0.02292776
],
[
0,
0,
-0.01283495
],
[
0,
0,
-0.03859618
],
[
0,
0,
-0.03705038
],
[
0,
0,
0.03199287
],
[
0,
0,
0.03932156
],
[
0,
0,
-0.02651524
]
] | pbe | true | 156 | agm005266091-pbe-96 | 96 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69014337,
-2.92741418,
0
],
[
1.69014337,
2.92741418,
0
],
[
0,
0,
36.80490609
]
] | agm005266091 | [
[
1.69014337,
0.9758047461827614,
26.462632890101354
],
[
1.69014337,
0.9758047461827614,
22.67910510625709
],
[
1.69014337,
0.9758047461827614,
3.2568654038059783
],
[
1.69014337,
0.9758047461827614,
17.221113092512137
],
[
1.69014337,
-0.9758047461827614,
10.26910799098422
],
[
1.69014337,
-0.9758047461827614,
24.568265603146944
],
[
1.69014337,
0.9758047461827614,
11.925845873964784
],
[
1.69014337,
-0.9758047461827614,
1.6053744282376043
],
[
1.69014337,
-0.9758047461827614,
15.569948576460785
],
[
1.69014337,
-0.9758047461827614,
4.908458697013282
],
[
1.69014337,
-0.9758047461827614,
18.87241452281415
],
[
1.69014337,
0.9758047461827614,
8.604877733270913
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.33642566,
0,
0
],
[
0,
-0.33642566,
0
],
[
0,
0,
1.02554396
]
] | -80.491028 | -84.167028 | [
[
0,
0,
-0.02408763
],
[
0,
0,
-0.03597837
],
[
0,
0,
-0.0091949
],
[
0,
0,
-0.00710222
],
[
0,
0,
-0.10282251
],
[
0,
0,
0.07531286
],
[
0,
0,
0.05479277
],
[
0,
0,
-0.03957221
],
[
0,
0,
-0.03230006
],
[
0,
0,
0.03071392
],
[
0,
0,
0.04810339
],
[
0,
0,
0.04213496
]
] | pbe | true | 156 | agm005266091-pbe-97 | 97 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.69018804,
-2.92749155,
0
],
[
1.69018804,
2.92749155,
0
],
[
0,
0,
36.80790744
]
] | agm005266091 | [
[
1.69018804,
0.9758305361832771,
26.461287108328666
],
[
1.69018804,
0.9758305361832771,
22.677833957371462
],
[
1.69018804,
0.9758305361832771,
3.2596663218719186
],
[
1.69018804,
0.9758305361832771,
17.22072746359191
],
[
1.69018804,
-0.9758305361832771,
10.271260558136827
],
[
1.69018804,
-0.9758305361832771,
24.56798736288608
],
[
1.69018804,
0.9758305361832771,
11.9291825693984
],
[
1.69018804,
-0.9758305361832771,
1.6081893752030905
],
[
1.69018804,
-0.9758305361832771,
15.569716873110346
],
[
1.69018804,
-0.9758305361832771,
4.911212467406734
],
[
1.69018804,
-0.9758305361832771,
18.872165393878852
],
[
1.69018804,
0.9758305361832771,
8.608312795193399
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.37269828,
0,
0
],
[
0,
-0.37269828,
0
],
[
0,
0,
1.0314577
]
] | -80.491065 | -84.167065 | [
[
0,
0,
-0.01247729
],
[
0,
0,
-0.02393924
],
[
0,
0,
-0.00979816
],
[
0,
0,
-0.00316009
],
[
0,
0,
-0.07042479
],
[
0,
0,
0.05214265
],
[
0,
0,
0.03824779
],
[
0,
0,
-0.03964198
],
[
0,
0,
-0.03324665
],
[
0,
0,
0.03079204
],
[
0,
0,
0.04603442
],
[
0,
0,
0.0254713
]
] | pbe | true | 156 | agm005266091-pbe-98 | 98 | 0 |
[
"Mo",
"Se",
"Te",
"W"
] | 12 | A3BCD | MoSe3TeW | Te2 Mo2 W2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
1.68986294,
-2.92692846,
0
],
[
1.68986294,
2.92692846,
0
],
[
0,
0,
36.81835573
]
] | agm005266091 | [
[
1.68986294,
0.9756428395128566,
26.474164314577926
],
[
1.68986294,
0.9756428395128566,
22.688777484270858
],
[
1.68986294,
0.9756428395128566,
3.2563088993847544
],
[
1.68986294,
0.9756428395128566,
17.228425346796293
],
[
1.68986294,
-0.9756428395128566,
10.270567222203024
],
[
1.68986294,
-0.9756428395128566,
24.579734729859947
],
[
1.68986294,
0.9756428395128566,
11.929581713117615
],
[
1.68986294,
-0.9756428395128566,
1.603490937739522
],
[
1.68986294,
-0.9756428395128566,
15.575843390811288
],
[
1.68986294,
-0.9756428395128566,
4.909478476327208
],
[
1.68986294,
-0.9756428395128566,
18.88137327723725
],
[
1.68986294,
0.9756428395128566,
8.606904782061077
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"W",
"W",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2024-05-07 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.4394467,
0,
0
],
[
0,
-0.4394467,
0
],
[
0,
0,
0.08764509
]
] | -80.491439 | -84.167439 | [
[
0,
0,
-0.02431801
],
[
0,
0,
-0.01691572
],
[
0,
0,
-0.00540809
],
[
0,
0,
-0.00406491
],
[
0,
0,
-0.06404096
],
[
0,
0,
0.05381004
],
[
0,
0,
0.02473621
],
[
0,
0,
-0.0209413
],
[
0,
0,
-0.01221356
],
[
0,
0,
0.00943208
],
[
0,
0,
0.02548528
],
[
0,
0,
0.03443893
]
] | pbe | true | 156 | agm005266091-pbe-99 | 99 | 0 |
[
"Fe",
"La",
"Na",
"O",
"Sr"
] | 10 | A6BCDE | FeLaNaO6Sr | Na Sr La Fe O6 | 5 | [
1,
1,
1
] | 3 | [
[
0,
4.17387842,
4.17387842
],
[
4.17387842,
0,
4.17387842
],
[
4.17387842,
4.17387842,
0
]
] | agm005266092 | [
[
6.26081763,
6.26081763,
6.26081763
],
[
2.08693921,
2.08693921,
2.08693921
],
[
4.17387842,
4.17387842,
4.17387842
],
[
0,
0,
0
],
[
4.17387842,
1.868328738217059,
4.17387842
],
[
4.17387842,
6.479428101782942,
4.17387842
],
[
6.479428101782942,
4.17387842,
4.17387842
],
[
1.868328738217059,
4.17387842,
4.17387842
],
[
4.17387842,
4.17387842,
1.868328738217059
],
[
4.17387842,
4.17387842,
6.479428101782942
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Na",
"Sr",
"La",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.1,
0.1,
0.1,
0.6,
0.1
] | [
[
-1.2493955,
0,
0
],
[
0,
-1.2493955,
0
],
[
0,
0,
-1.2493955
]
] | -61.572259 | -67.950259 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.01486856,
0
],
[
0,
0.01486856,
0
],
[
0.01486856,
0,
0
],
[
-0.01486856,
0,
0
],
[
0,
0,
-0.01486856
],
[
0,
0,
0.01486856
]
] | pbe | true | 216 | agm005266092-pbe-0 | 0 | 0 |
[
"Fe",
"La",
"Na",
"O",
"Sr"
] | 10 | A6BCDE | FeLaNaO6Sr | Na Sr La Fe O6 | 5 | [
1,
1,
1
] | 3 | [
[
0,
4.17159487,
4.17159487
],
[
4.17159487,
0,
4.17159487
],
[
4.17159487,
4.17159487,
0
]
] | agm005266092 | [
[
6.257392305,
6.257392305,
6.257392305
],
[
2.085797435,
2.085797435,
2.085797435
],
[
4.17159487,
4.17159487,
4.17159487
],
[
0,
0,
0
],
[
4.17159487,
1.8665896358178033,
4.17159487
],
[
4.17159487,
6.476600104182196,
4.17159487
],
[
6.476600104182196,
4.17159487,
4.17159487
],
[
1.8665896358178033,
4.17159487,
4.17159487
],
[
4.17159487,
4.17159487,
1.8665896358178033
],
[
4.17159487,
4.17159487,
6.476600104182196
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Na",
"Sr",
"La",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.1,
0.1,
0.1,
0.6,
0.1
] | [
[
0.67535888,
0,
0
],
[
0,
0.67535888,
0
],
[
0,
0,
0.67535888
]
] | -61.57232 | -67.95032 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00643981,
0
],
[
0,
-0.00643981,
0
],
[
-0.00643981,
0,
0
],
[
0.00643981,
0,
0
],
[
0,
0,
0.00643981
],
[
0,
0,
-0.00643981
]
] | pbe | true | 216 | agm005266092-pbe-1 | 1 | 0 |
[
"Fe",
"La",
"Na",
"O",
"Sr"
] | 10 | A6BCDE | FeLaNaO6Sr | Na Sr La Fe O6 | 5 | [
1,
1,
1
] | 3 | [
[
0,
4.17236854,
4.17236854
],
[
4.17236854,
0,
4.17236854
],
[
4.17236854,
4.17236854,
0
]
] | agm005266092 | [
[
6.258552809999999,
6.258552809999999,
6.258552809999999
],
[
2.08618427,
2.08618427,
2.08618427
],
[
4.17236854,
4.17236854,
4.17236854
],
[
0,
0,
0
],
[
4.17236854,
1.8671788984144115,
4.17236854
],
[
4.17236854,
6.4775581815855885,
4.17236854
],
[
6.4775581815855885,
4.17236854,
4.17236854
],
[
1.8671788984144115,
4.17236854,
4.17236854
],
[
4.17236854,
4.17236854,
1.8671788984144115
],
[
4.17236854,
4.17236854,
6.4775581815855885
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Na",
"Sr",
"La",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.1,
0.1,
0.1,
0.6,
0.1
] | [
[
0.01541327,
0,
0
],
[
0,
0.01541327,
0
],
[
0,
0,
0.01541327
]
] | -61.572341 | -67.950341 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00057931,
0
],
[
0,
0.00057931,
0
],
[
0.00057931,
0,
0
],
[
-0.00057931,
0,
0
],
[
0,
0,
-0.00057931
],
[
0,
0,
0.00057931
]
] | pbe | true | 216 | agm005266092-pbe-2 | 2 | 0 |
[
"Fe",
"La",
"Na",
"O",
"Sr"
] | 10 | A6BCDE | FeLaNaO6Sr | Na Sr La Fe O6 | 5 | [
1,
1,
1
] | 3 | [
[
0,
4.17236854,
4.17236854
],
[
4.17236854,
0,
4.17236854
],
[
4.17236854,
4.17236854,
0
]
] | agm005266092 | [
[
6.258552809999999,
6.258552809999999,
6.258552809999999
],
[
2.08618427,
2.08618427,
2.08618427
],
[
4.17236854,
4.17236854,
4.17236854
],
[
0,
0,
0
],
[
4.17236854,
1.8671788984144115,
4.17236854
],
[
4.17236854,
6.4775581815855885,
4.17236854
],
[
6.4775581815855885,
4.17236854,
4.17236854
],
[
1.8671788984144115,
4.17236854,
4.17236854
],
[
4.17236854,
4.17236854,
1.8671788984144115
],
[
4.17236854,
4.17236854,
6.4775581815855885
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Na",
"Sr",
"La",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.1,
0.1,
0.1,
0.6,
0.1
] | [
[
0.01678464,
0,
0
],
[
0,
0.01678464,
0
],
[
0,
0,
0.01678464
]
] | -61.572151 | -67.950151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00118251,
0
],
[
0,
0.00118251,
0
],
[
0.00118251,
0,
0
],
[
-0.00118251,
0,
0
],
[
0,
0,
-0.00118251
],
[
0,
0,
0.00118251
]
] | pbe | true | 216 | agm005266092-pbe-3 | 3 | 1 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.671013,
0,
0
],
[
0,
8.981075,
0
],
[
0,
0.0582,
10.454036
]
] | agm005266099 | [
[
5.005187672757,
8.34334030185,
6.416154140964
],
[
5.0587625781600005,
8.18900626585,
1.292035217312
],
[
6.639479121549,
6.651651991325001,
9.186912750476
],
[
3.354839095674,
6.656156102925,
9.208709415536001
],
[
3.410935643991,
6.664724077075001,
3.852876783944
],
[
0.075429143991,
2.3745509229250006,
6.601159216056
],
[
3.303972621549,
2.3876230086750003,
1.267123249524
],
[
0.019332595674,
2.383118897075,
1.245326584464
],
[
1.7232560781600001,
0.85026873415,
9.162000782688
],
[
1.669681172757,
0.69593469815,
4.037881859036
],
[
1.613104311504,
5.8491173604,
6.284088304176
],
[
1.637166655395,
5.86050096025,
1.221062766908
],
[
4.972673155395,
3.1787740397500004,
9.232973233092
],
[
4.948610811504,
3.1901576396,
4.169947695824001
],
[
4.995981674817001,
5.29399700285,
6.735765383592
],
[
4.99318652037,
5.19154263565,
1.548012742808
],
[
1.65768002037,
3.84773236435,
8.906023257192
],
[
1.660475174817,
3.7452779971500005,
3.718270616408
],
[
1.6642776522270002,
8.370262550725,
6.65598018084
],
[
1.702816094328,
8.502709138925,
1.395801978648
],
[
5.038322594328,
0.536565861075,
9.058234021352
],
[
4.999784152227,
0.6690124492750001,
3.7980558191600005
],
[
5.001331827243001,
8.225476489175001,
8.96731527026
],
[
4.887110742657001,
8.38865900615,
3.6705165799599997
],
[
1.7541161842980002,
7.79850927565,
5.486393087196
],
[
1.649768198952,
7.927160645375001,
0.21721396000800003
],
[
1.682756358237,
7.5438753137750005,
7.681510658404001
],
[
1.7757102533790001,
7.769017928675001,
2.455632148328
],
[
6.259991876031,
6.163880907075,
6.436414062732
],
[
3.747294790464,
6.1196902170500005,
6.29860896018
],
[
6.204682507248,
6.087272708125,
1.209699229776
],
[
3.755666911779,
6.0815836772,
1.244469353512
],
[
1.6588140925800001,
5.1761881932,
9.692041315960001
],
[
1.7341164873240003,
5.101857465875001,
4.469497643368
],
[
4.938010571847,
5.033292161675,
8.259848837996
],
[
4.9500183952470005,
4.810674837275001,
3.0792363037999997
],
[
1.6145118952470001,
4.228600162725,
7.3747996962
],
[
1.602504071847,
4.005982838325,
2.194187162004
],
[
5.069622987324,
3.9374175341250006,
5.984538356632
],
[
4.99432059258,
3.8630868068,
0.76199468404
],
[
2.869176007248,
2.952002291875,
9.244336770224
],
[
0.420160411779,
2.9576913228000006,
9.209566646488
],
[
2.9244853760310003,
2.875394092925,
4.017621937268
],
[
0.411788290464,
2.9195847829500003,
4.15542703982
],
[
5.111216753379,
1.270257071325,
7.998403851671999
],
[
5.018262858237,
1.4953996862249999,
2.772525341596
],
[
4.985274698952,
1.112114354625,
10.236822039992001
],
[
5.089622684298,
1.24076572435,
4.967642912804
],
[
1.551604242657,
0.65061599385,
6.78351942004
],
[
1.665825327243,
0.8137985108250001,
1.48672072974
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-5.23646337,
0,
0
],
[
0,
2.78989557,
2.09696886
],
[
0,
2.09696901,
5.14610805
]
] | -328.584991 | -356.844991 | [
[
0.00368079,
0.0055171,
0.01843313
],
[
0.02147549,
0.00626608,
-0.02440955
],
[
-0.0232637,
-0.03291847,
0.00266089
],
[
0.02482156,
-0.00825311,
0.01454806
],
[
-0.01042555,
-0.06849897,
-0.04552226
],
[
-0.01042555,
0.06849897,
0.04552226
],
[
-0.0232637,
0.03291847,
-0.00266089
],
[
0.02482156,
0.00825311,
-0.01454806
],
[
0.02147549,
-0.00626608,
0.02440955
],
[
0.00368079,
-0.0055171,
-0.01843313
],
[
0.02425563,
-0.01048209,
-0.07526621
],
[
-0.19751022,
0.20664514,
0.2580363
],
[
-0.19751022,
-0.20664514,
-0.2580363
],
[
0.02425563,
0.01048209,
0.07526621
],
[
-0.02756877,
-0.08415069,
0.03219076
],
[
-0.0775686,
-0.06705967,
0.00196467
],
[
-0.0775686,
0.06705967,
-0.00196467
],
[
-0.02756877,
0.08415069,
-0.03219076
],
[
-0.05614233,
0.33037738,
0.14491468
],
[
-0.0566716,
0.07634984,
-0.15060447
],
[
-0.0566716,
-0.07634984,
0.15060447
],
[
-0.05614233,
-0.33037738,
-0.14491468
],
[
-0.00853299,
-0.13303641,
0.00451728
],
[
0.02465612,
0.36184924,
-0.05374019
],
[
-0.02605325,
-0.08537246,
-0.24607499
],
[
0.02963526,
-0.07558577,
0.06233707
],
[
0.01039178,
-0.07603276,
0.04071973
],
[
0.06272506,
-0.09920668,
0.05983994
],
[
0.00541087,
0.03109771,
-0.07546526
],
[
0.08093167,
0.03799327,
-0.07193568
],
[
0.33159464,
-0.0744032,
-0.02626205
],
[
-0.152181,
-0.01681451,
-0.05259672
],
[
0.02476115,
-0.24707102,
-0.06230765
],
[
0.00478813,
0.07222823,
0.2047682
],
[
-0.04380049,
0.10714216,
0.11554248
],
[
0.03059035,
0.01343888,
-0.0266066
],
[
0.03059035,
-0.01343888,
0.0266066
],
[
-0.04380049,
-0.10714216,
-0.11554248
],
[
0.00478813,
-0.07222823,
-0.2047682
],
[
0.02476115,
0.24707102,
0.06230765
],
[
0.33159464,
0.0744032,
0.02626205
],
[
-0.152181,
0.01681451,
0.05259672
],
[
0.00541087,
-0.03109771,
0.07546526
],
[
0.08093167,
-0.03799327,
0.07193568
],
[
0.06272506,
0.09920668,
-0.05983994
],
[
0.01039178,
0.07603276,
-0.04071973
],
[
0.02963526,
0.07558577,
-0.06233707
],
[
-0.02605325,
0.08537246,
0.24607499
],
[
0.02465612,
-0.36184924,
0.05374019
],
[
-0.00853299,
0.13303641,
-0.00451728
]
] | pbe | true | 4 | agm005266099-pbe-0 | 0 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.65783697,
0,
0
],
[
0,
8.99052585,
0.00710354
],
[
0,
0.06652982,
10.4743737
]
] | agm005266099 | [
[
4.995479074004471,
8.357461992625288,
6.436098414748725
],
[
5.0498048931718404,
8.198947236283598,
1.2998405727288125
],
[
6.625245260150978,
6.664328315580693,
9.21013334705941
],
[
3.349407978275175,
6.67004597487668,
9.23255144548335
],
[
3.4036967132906213,
6.67147501815709,
3.863423836087292
],
[
0.0747782282906217,
2.3855806518429086,
6.6180534039127075
],
[
3.296326775150977,
2.392727354419305,
1.2713438929405898
],
[
0.020489493275175,
2.3870096951233193,
1.2489257945166476
],
[
1.7208864081718411,
0.8581084337164031,
9.181636667271187
],
[
1.6665605890044715,
0.6995936773747128,
4.045378825251275
],
[
1.6110860932246678,
5.859733756224147,
6.297273834196682
],
[
1.6244234717131898,
5.8776232804883755,
1.2405486309922709
],
[
4.9533419567131896,
3.1794323895116237,
9.240928609007728
],
[
4.940004578224667,
3.197321913775853,
4.184203405803317
],
[
4.984786654409021,
5.3008328040251085,
6.75457976402439
],
[
4.9795896800269785,
5.194991624338089,
1.5552161623674277
],
[
1.6506711950269786,
3.86206404566191,
8.92626107763257
],
[
1.655868169409021,
3.75622286597489,
3.7268974759756093
],
[
1.65828742762881,
8.40029575672895,
6.68253731119509
],
[
1.6967242522889048,
8.516442018375137,
1.3979597157081949
],
[
5.025642737288905,
0.540613651624863,
9.083517524291805
],
[
4.98720591262881,
0.6567599132710512,
3.7989399288049093
],
[
4.991042757496252,
8.23480028643181,
8.99144037408479
],
[
4.87864528692545,
8.417862492593802,
3.6816923323542774
],
[
1.749397196850102,
7.806922798454126,
5.491312982435877
],
[
1.6479365550699205,
7.932026341114031,
0.2269157972391638
],
[
1.6799330542938256,
7.554219159178571,
7.704352875342196
],
[
1.7752230796134716,
7.7743468221192655,
2.4694321894523923
],
[
6.247888181928026,
6.17695698500758,
6.450136173564857
],
[
3.7437900777275916,
6.132943990231255,
6.312199523787897
],
[
6.20839296092481,
6.091040991909336,
1.2155897778785218
],
[
3.7409219481392855,
6.088153622071741,
1.2491521443711207
],
[
1.656729893248048,
5.177366739377649,
9.711926894604915
],
[
1.730921965571831,
5.1142573071651,
4.492108864787579
],
[
4.926148554236183,
5.050300507774103,
8.285451566367687
],
[
4.941714377336933,
4.818820614127683,
3.087732670277443
],
[
1.6127958923369334,
4.238235055872316,
7.393744569722556
],
[
1.5972300692361825,
4.006755162225896,
2.1960256736323123
],
[
5.059840450571831,
3.9427983628348997,
5.98936837521242
],
[
4.985648378248048,
3.879688930622349,
0.769550345395083
],
[
2.8794744759248103,
2.9660146780906635,
9.265887462121478
],
[
0.4120034631392856,
2.9689020479282573,
9.23232509562888
],
[
2.918969696928026,
2.88009868499242,
4.031341066435143
],
[
0.4148715927275919,
2.9241116797687425,
4.169277716212102
],
[
5.104141564613472,
1.2827088478807334,
8.012045050547608
],
[
5.0088515392938255,
1.5028365108214292,
2.7771243646578028
],
[
4.976855040069921,
1.1250293288859687,
10.254561442760835
],
[
5.0783156818501025,
1.2501328715458728,
4.990164257564123
],
[
1.5497268019254506,
0.6391931774061965,
6.799784907645723
],
[
1.6621242724962513,
0.8222553835681905,
1.4900368659152097
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-6.66995753,
0,
0
],
[
0,
4.0260824,
3.49040159
],
[
0,
3.49040166,
-6.49788229
]
] | -328.554755 | -356.814755 | [
[
0.00007521,
0.00853537,
0.03413582
],
[
0.02395616,
-0.01216496,
-0.03563886
],
[
0.00081444,
-0.06355326,
-0.00775422
],
[
-0.00818954,
-0.04432838,
0.01470985
],
[
-0.00863417,
-0.05839973,
-0.02001463
],
[
-0.00863417,
0.05839973,
0.02001463
],
[
0.00081444,
0.06355326,
0.00775422
],
[
-0.00818954,
0.04432838,
-0.01470985
],
[
0.02395616,
0.01216496,
0.03563886
],
[
0.00007521,
-0.00853537,
-0.03413582
],
[
0.01596152,
0.18097685,
-0.01599691
],
[
-0.10127608,
0.10711399,
0.16935304
],
[
-0.10127608,
-0.10711399,
-0.16935304
],
[
0.01596152,
-0.18097685,
0.01599691
],
[
0.10174049,
-0.10619513,
-0.02792888
],
[
0.21993046,
0.39949106,
0.09133115
],
[
0.21993046,
-0.39949106,
-0.09133115
],
[
0.10174049,
0.10619513,
0.02792888
],
[
0.19166319,
-2.00839117,
-0.60958727
],
[
0.07197655,
-0.0799465,
0.45166292
],
[
0.07197655,
0.0799465,
-0.45166292
],
[
0.19166319,
2.00839117,
0.60958727
],
[
-0.02535599,
0.25223804,
0.10110097
],
[
-0.13788905,
-1.28968855,
-0.20911649
],
[
-0.09479862,
0.34956148,
0.64274919
],
[
-0.00964256,
0.09042848,
0.02768388
],
[
0.00627614,
0.13189634,
-0.20119602
],
[
-0.01274344,
0.32218798,
-0.42978343
],
[
-0.06873613,
-0.09430645,
-0.01845679
],
[
0.01855426,
-0.00913817,
-0.055864
],
[
-0.21914326,
-0.19407368,
0.06866417
],
[
0.04096457,
-0.0246821,
-0.00709721
],
[
0.00394856,
0.13264088,
0.19537817
],
[
-0.00555406,
-0.22739896,
-0.13597614
],
[
-0.01221985,
0.04298478,
-0.15457722
],
[
0.00832119,
0.05801615,
-0.06246464
],
[
0.00832119,
-0.05801615,
0.06246464
],
[
-0.01221985,
-0.04298478,
0.15457722
],
[
-0.00555406,
0.22739896,
0.13597614
],
[
0.00394856,
-0.13264088,
-0.19537817
],
[
-0.21914326,
0.19407368,
-0.06866417
],
[
0.04096457,
0.0246821,
0.00709721
],
[
-0.06873613,
0.09430645,
0.01845679
],
[
0.01855426,
0.00913817,
0.055864
],
[
-0.01274344,
-0.32218798,
0.42978343
],
[
0.00627614,
-0.13189634,
0.20119602
],
[
-0.00964256,
-0.09042848,
-0.02768388
],
[
-0.09479862,
-0.34956148,
-0.64274919
],
[
-0.13788905,
1.28968855,
0.20911649
],
[
-0.02535599,
-0.25223804,
-0.10110097
]
] | pbe | true | 4 | agm005266099-pbe-1 | 1 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60824795,
0,
0
],
[
0,
9.03088151,
0.03186011
],
[
0,
0.09566367,
10.49004502
]
] | agm005266099 | [
[
4.9590814985042515,
8.412696066533178,
6.473862039566128
],
[
5.017464708317706,
8.239191101305204,
1.3193690990572715
],
[
6.57557815986727,
6.704646565652624,
9.242115864123507
],
[
3.3228867734044347,
6.7154690469595355,
9.271887330611717
],
[
3.382213178447793,
6.700464593913115,
3.8791893599571523
],
[
0.07808920344779349,
2.426080586086886,
6.642715770042848
],
[
3.2714541848672694,
2.4218986143473766,
1.2797892658764929
],
[
0.018762798404435,
2.4110761330404644,
1.250017799388283
],
[
1.7133407333177064,
0.8873540786947964,
9.20253603094273
],
[
1.6549575235042515,
0.7138491134668237,
4.048043090433872
],
[
1.6058403989662866,
5.905018510314052,
6.322469396929645
],
[
1.5964726788373256,
5.930188103977447,
1.2905822390513155
],
[
4.900596653837326,
3.1963570760225535,
9.231322890948684
],
[
4.909964373966286,
3.2215266696859484,
4.199435733070356
],
[
4.94931470628159,
5.342911913188462,
6.772669411332813
],
[
4.942399967791669,
5.222290669613303,
1.5709258549120266
],
[
1.638275992791669,
3.9042545103866986,
8.950979275087974
],
[
1.6451907312815899,
3.7836332668115396,
3.749235718667188
],
[
1.644807056405613,
8.429802549537417,
6.71035609653617
],
[
1.688683708154269,
8.561503059344382,
1.427312492608595
],
[
4.992807683154269,
0.5650421206556185,
9.094592637391404
],
[
4.948931031405613,
0.6967426304625839,
3.81154903346383
],
[
4.94975349394547,
8.301511504919885,
9.039300714442026
],
[
4.839191954813692,
8.473114143648708,
3.699100896160346
],
[
1.724856728772733,
7.867038220458108,
5.52897073038849
],
[
1.6342470100990336,
7.978065508968693,
0.2523801550030742
],
[
1.671750997937107,
7.587290352548638,
7.726954726636251
],
[
1.7666819821102706,
7.829529399597897,
2.491180329606605
],
[
6.20972956139523,
6.215215577332015,
6.464894300172044
],
[
3.7132384248626766,
6.179244872016519,
6.321133092460602
],
[
6.1655809141609526,
6.115203408850456,
1.2385134760113172
],
[
3.7097207883964125,
6.12238480945103,
1.2655973265830247
],
[
1.6457757594726035,
5.213400423691415,
9.758711122515109
],
[
1.7180743534892504,
5.136920694817637,
4.509107076633871
],
[
4.885448302731622,
5.09919652136317,
8.300525244467039
],
[
4.908850025114479,
4.852677327098143,
3.103688541389969
],
[
1.604726050114478,
4.273867852901858,
7.418216588610032
],
[
1.5813243277316225,
4.027348658636832,
2.2213798855329627
],
[
5.02219832848925,
3.9896244851823637,
6.012798053366129
],
[
4.949899734472604,
3.913144756308584,
0.7631940074848909
],
[
2.8614569391609526,
3.0113417711495445,
9.283391653988684
],
[
0.405596813396412,
3.0041603705489703,
9.256307803416975
],
[
2.90560558639523,
2.911329602667987,
4.057010829827957
],
[
0.4091144498626765,
2.9473003079834816,
4.200772037539398
],
[
5.07080595711027,
1.2970157804021034,
8.030724800393395
],
[
4.975874972937107,
1.5392548274513627,
2.79495040336375
],
[
4.938370985099033,
1.1484796710313079,
10.269524974996926
],
[
5.028980703772733,
1.2595069595418926,
4.992934399611509
],
[
1.535067979813692,
0.6534310363512928,
6.822804233839655
],
[
1.64562951894547,
0.8250336750801152,
1.4826044155579747
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
1.62681462,
0,
0
],
[
0,
-1.01907768,
0.03245971
],
[
0,
0.03245962,
-2.06187434
]
] | -328.660661 | -356.920661 | [
[
0.00464871,
0.00468313,
0.01078665
],
[
0.01901735,
-0.01707914,
-0.01175292
],
[
-0.00826004,
-0.03935356,
0.00832897
],
[
-0.00888033,
-0.03308834,
0.04881255
],
[
0.04261281,
-0.00003988,
-0.01642385
],
[
0.04261281,
0.00003988,
0.01642385
],
[
-0.00826004,
0.03935356,
-0.00832897
],
[
-0.00888033,
0.03308834,
-0.04881255
],
[
0.01901735,
0.01707914,
0.01175292
],
[
0.00464871,
-0.00468313,
-0.01078665
],
[
0.03946813,
-0.02298724,
-0.08474266
],
[
0.0917585,
-0.05380909,
-0.02422252
],
[
0.0917585,
0.05380909,
0.02422252
],
[
0.03946813,
0.02298724,
0.08474266
],
[
0.02297522,
-0.0429322,
-0.05124256
],
[
0.0274858,
0.04636675,
-0.08347494
],
[
0.0274858,
-0.04636675,
0.08347494
],
[
0.02297522,
0.0429322,
0.05124256
],
[
-0.01353894,
-0.07919225,
0.01132786
],
[
-0.0612026,
0.12973928,
-0.14363147
],
[
-0.0612026,
-0.12973928,
0.14363147
],
[
-0.01353894,
0.07919225,
-0.01132786
],
[
0.02887045,
0.02312358,
-0.00515772
],
[
-0.01239097,
0.09322442,
-0.07958678
],
[
-0.02578113,
0.01566477,
-0.01829937
],
[
0.01105464,
0.00559933,
0.09402445
],
[
0.01595383,
0.00237008,
-0.02738699
],
[
0.02109141,
0.004521,
0.03251549
],
[
-0.02916833,
0.01704222,
-0.02359512
],
[
0.00341873,
0.01232533,
-0.04848304
],
[
-0.06278671,
0.03361289,
0.00537827
],
[
-0.04649811,
-0.02274657,
0.03382551
],
[
-0.03307079,
-0.06010128,
-0.01874212
],
[
-0.00971326,
0.03985191,
0.05605382
],
[
-0.0074602,
-0.01020456,
-0.03149144
],
[
-0.00960416,
-0.08032229,
-0.05507094
],
[
-0.00960416,
0.08032229,
0.05507094
],
[
-0.0074602,
0.01020456,
0.03149144
],
[
-0.00971326,
-0.03985191,
-0.05605382
],
[
-0.03307079,
0.06010128,
0.01874212
],
[
-0.06278671,
-0.03361289,
-0.00537827
],
[
-0.04649811,
0.02274657,
-0.03382551
],
[
-0.02916833,
-0.01704222,
0.02359512
],
[
0.00341873,
-0.01232533,
0.04848304
],
[
0.02109141,
-0.004521,
-0.03251549
],
[
0.01595383,
-0.00237008,
0.02738699
],
[
0.01105464,
-0.00559933,
-0.09402445
],
[
-0.02578113,
-0.01566477,
0.01829937
],
[
-0.01239097,
-0.09322442,
0.07958678
],
[
0.02887045,
-0.02312358,
0.00515772
]
] | pbe | true | 4 | agm005266099-pbe-10 | 10 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.606051,
0,
0
],
[
0,
9.03675782,
0.03519252
],
[
0,
0.09960142,
10.48872388
]
] | agm005266099 | [
[
4.95766304424402,
8.420658581047752,
6.477063031288821
],
[
5.01698947797564,
8.244483395556708,
1.321456605039768
],
[
6.57320994230064,
6.709185670914248,
9.243594502117132
],
[
3.32117555906199,
6.720824001345468,
9.275592436860075
],
[
3.38300443097292,
6.704917009876936,
3.879687518375131
],
[
0.07997893097292,
2.4314422301230647,
6.644228881624869
],
[
3.27018444230064,
2.427173569085751,
1.2803218978828683
],
[
0.01815005906199,
2.4155352386545315,
1.2483239631399259
],
[
1.71396397797564,
0.891875844443292,
9.202459794960232
],
[
1.65463754424402,
0.7157006589522491,
4.0468533687111785
],
[
1.60753019092608,
5.910077657806461,
6.321493508431942
],
[
1.5976876373596498,
5.9350122591381815,
1.2953829285868084
],
[
4.90071313735965,
3.201346980861819,
9.228533471413192
],
[
4.91055569092608,
3.226281582193539,
4.202422891568058
],
[
4.94770191206214,
5.348734572526378,
6.771209655873629
],
[
4.9404626710737904,
5.226356220136318,
1.5710040460739882
],
[
1.6374371710737898,
3.910003019863682,
8.952912353926012
],
[
1.64467641206214,
3.7876246674736223,
3.752706744126372
],
[
1.64346869381832,
8.43505855653659,
6.712572289350607
],
[
1.6872631786202699,
8.570470886216114,
1.42911560743542
],
[
4.99028867862027,
0.5658883537838859,
9.094800792564579
],
[
4.94649419381832,
0.7013006834634088,
3.8113441106493937
],
[
4.94840618315925,
8.309853575075843,
9.042722693004867
],
[
4.8368996756073,
8.484317698133673,
3.698257459715126
],
[
1.72214193881109,
7.875286990919798,
5.530715374696693
],
[
1.63359707362749,
7.984307647615023,
0.25595793505446124
],
[
1.672275568293,
7.591043417427893,
7.727834851483588
],
[
1.76712293643315,
7.837764580095576,
2.4943438634277206
],
[
6.20933636596578,
6.221720663949266,
6.464135871156211
],
[
3.7107419174301297,
6.186262532632682,
6.318939062701898
],
[
6.16166333650071,
6.121217616936365,
1.2411702829429183
],
[
3.70729355880813,
6.127073359299906,
1.268524432399193
],
[
1.64437411916838,
5.218019962070919,
9.761880264198654
],
[
1.7172835186031399,
5.142493956497077,
4.5114235318235325
],
[
4.88325929001255,
5.1049689584614395,
8.299167524256475
],
[
4.90742673486993,
4.855185903027428,
3.1029030531283834
],
[
1.60440123486993,
4.281173336972572,
7.421013346871617
],
[
1.58023379001255,
4.0313902815385605,
2.2247488757435248
],
[
5.02030901860314,
3.9938652835029225,
6.012492868176468
],
[
4.9473996191683804,
3.9183392779290807,
0.7620361358013457
],
[
2.85863783650071,
3.015141623063635,
9.282746117057084
],
[
0.40426805880813,
3.0092858807000944,
9.255391967600806
],
[
2.90631086596578,
2.9146385760507347,
4.059780528843788
],
[
0.40771641743013,
2.9500967073673166,
4.204977337298103
],
[
5.07014843643315,
1.2985946599044238,
8.02957253657228
],
[
4.975301068293,
1.5453158225721062,
2.7960815485164114
],
[
4.93662257362749,
1.1520515923849761,
10.267958464945538
],
[
5.025167438811089,
1.2610722490802027,
4.993201025303306
],
[
1.5338741756073,
0.6520415418663277,
6.825658940284875
],
[
1.6453806831592501,
0.8265056649241566,
1.4811937069951333
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
1.43729866,
0,
0
],
[
0,
-1.49327811,
0.12758706
],
[
0,
0.12758705,
-1.4727446
]
] | -328.666717 | -356.926717 | [
[
0.0058832,
0.00802722,
0.00930909
],
[
0.0172586,
-0.0147407,
-0.00806205
],
[
-0.00723572,
-0.03207113,
0.00488229
],
[
-0.00811665,
-0.0269337,
0.04315343
],
[
0.04568936,
0.01293631,
-0.01903387
],
[
0.04568936,
-0.01293631,
0.01903387
],
[
-0.00723572,
0.03207113,
-0.00488229
],
[
-0.00811665,
0.0269337,
-0.04315343
],
[
0.0172586,
0.0147407,
0.00806205
],
[
0.0058832,
-0.00802722,
-0.00930909
],
[
0.02386377,
0.00414526,
-0.0442277
],
[
0.06369746,
-0.0328459,
-0.02364529
],
[
0.06369746,
0.0328459,
0.02364529
],
[
0.02386377,
-0.00414526,
0.0442277
],
[
0.03488012,
-0.0096707,
-0.06285764
],
[
0.0054481,
0.04586098,
-0.05777602
],
[
0.0054481,
-0.04586098,
0.05777602
],
[
0.03488012,
0.0096707,
0.06285764
],
[
-0.00964647,
-0.07863295,
0.04774909
],
[
-0.0256275,
0.01036996,
-0.07347034
],
[
-0.0256275,
-0.01036996,
0.07347034
],
[
-0.00964647,
0.07863295,
-0.04774909
],
[
0.01600501,
-0.04469266,
0.00271762
],
[
-0.01939494,
0.05583615,
-0.07076535
],
[
-0.02128224,
-0.00346395,
-0.04970145
],
[
0.00019037,
0.0123026,
0.06792833
],
[
0.01658355,
-0.01664213,
-0.01991953
],
[
0.00680181,
0.03179908,
-0.00800639
],
[
-0.09281169,
-0.01923088,
-0.01920198
],
[
0.06721364,
-0.02448811,
-0.03576628
],
[
-0.00974056,
0.0387845,
-0.01334651
],
[
-0.04707474,
-0.02673257,
0.02413583
],
[
-0.02974632,
-0.05623173,
-0.0024152
],
[
-0.01062654,
-0.00747441,
0.01880931
],
[
-0.01261466,
-0.00561447,
-0.03770304
],
[
-0.00959697,
-0.08438928,
-0.03474298
],
[
-0.00959697,
0.08438928,
0.03474298
],
[
-0.01261466,
0.00561447,
0.03770304
],
[
-0.01062654,
0.00747441,
-0.01880931
],
[
-0.02974632,
0.05623173,
0.0024152
],
[
-0.00974056,
-0.0387845,
0.01334651
],
[
-0.04707474,
0.02673257,
-0.02413583
],
[
-0.09281169,
0.01923088,
0.01920198
],
[
0.06721364,
0.02448811,
0.03576628
],
[
0.00680181,
-0.03179908,
0.00800639
],
[
0.01658355,
0.01664213,
0.01991953
],
[
0.00019037,
-0.0123026,
-0.06792833
],
[
-0.02128224,
0.00346395,
0.04970145
],
[
-0.01939494,
-0.05583615,
0.07076535
],
[
0.01600501,
0.04469266,
-0.00271762
]
] | pbe | true | 4 | agm005266099-pbe-11 | 11 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60209158,
0,
0
],
[
0,
9.04734834,
0.04119832
],
[
0,
0.10669819,
10.48634286
]
] | agm005266099 | [
[
4.955106481794059,
8.43501013979351,
6.4828317506146025
],
[
5.016131726937304,
8.25401924426112,
1.3252185142363215
],
[
6.568941950009493,
6.717359696408273,
9.246255266872579
],
[
3.318092258417728,
6.73047259485031,
9.28226605350737
],
[
3.384428490111589,
6.7129368138427274,
3.880584353043304
],
[
0.0833827001115892,
2.441109716157272,
6.646956826956696
],
[
3.2678961600094936,
2.4366868335917267,
1.2812859131274223
],
[
0.0170464684177284,
2.4235739351496894,
1.245275126492629
],
[
1.7150859369373044,
0.9000272857388799,
9.20232266576368
],
[
1.6540606917940588,
0.7190363902064885,
4.0447094293853985
],
[
1.6105731106820935,
5.919190201748279,
6.319734404524206
],
[
1.5998754115904406,
5.9437108699713805,
1.3040345165578895
],
[
4.90092120159044,
3.210335660028619,
9.22350666344211
],
[
4.911618900682093,
3.23485632825172,
4.2078067754757935
],
[
4.944795269143499,
5.359225100669561,
6.768579804765604
],
[
4.93697146051662,
5.233681603011616,
1.5711456753412438
],
[
1.63592567051662,
3.920364926988384,
8.956395504658758
],
[
1.643749479143499,
3.7948214293304376,
3.7589613752343967
],
[
1.6410574763017538,
8.444525380421759,
6.7165630982620845
],
[
1.6847039697580497,
8.586637656810558,
1.4323693381145806
],
[
4.98574975975805,
0.5674088731894403,
9.09517184188542
],
[
4.942103266301754,
0.709521149578242,
3.8109780817379164
],
[
4.945977703745477,
8.324889127252089,
9.048888923630578
],
[
4.832769130628416,
8.504514191413131,
3.6967441936129144
],
[
1.7172516210382915,
7.8901549848693335,
5.5338611554812225
],
[
1.632425901770062,
7.995560322609332,
0.2624068672828678
],
[
1.6732196974755553,
7.597797710734637,
7.7294166282705365
],
[
1.7679165339696223,
7.852611662611996,
2.5000477764163334
],
[
6.208625935855751,
6.233441801069691,
6.462769864733043
],
[
3.7062439450701516,
6.19890687601062,
6.314987362728952
],
[
6.154604981711558,
6.132060557612563,
1.245960207910729
],
[
3.7029203861478637,
6.135524813007664,
1.2737995752504627
],
[
1.6418489350403644,
5.226343593506658,
9.767588008845356
],
[
1.7158583816521642,
5.152540679871264,
4.515598472595414
],
[
4.879314800560238,
5.11536829930342,
8.296720777227767
],
[
4.904861329845384,
4.859700501737338,
3.101486178408767
],
[
1.6038155398453846,
4.294346028262661,
7.426055001591234
],
[
1.5782690105602377,
4.038678230696579,
2.2308204027722325
],
[
5.016904171652165,
4.001505850128734,
6.011942707404585
],
[
4.942894725040364,
3.9277029364933416,
0.7599531711546447
],
[
2.8535591917115584,
3.0219859723874354,
9.281580972089271
],
[
0.401874596147864,
3.018521716992334,
9.253741604749537
],
[
2.9075801458557504,
2.9206047289303085,
4.064771315266959
],
[
0.4051981550701518,
2.95513965398938,
4.212553817271049
],
[
5.068962323969623,
1.3014348673880032,
8.027493403583668
],
[
4.974265487475556,
1.5562488192653623,
2.7981245517294635
],
[
4.933471691770062,
1.1584862073906659,
10.265134312717134
],
[
5.018297411038292,
1.2638915451306663,
4.9936800245187785
],
[
1.5317233406284165,
0.6495323385868684,
6.830796986387085
],
[
1.6449319137454768,
0.8291574027479103,
1.4786522563694233
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
1.10719149,
0,
0
],
[
0,
-2.32275589,
0.30795914
],
[
0,
0.30795926,
-0.38896196
]
] | -328.670972 | -356.930972 | [
[
0.00811031,
0.01410538,
0.00662156
],
[
0.01414685,
-0.01043883,
-0.00154066
],
[
-0.00555645,
-0.01919936,
-0.00172605
],
[
-0.00705546,
-0.01630501,
0.03319603
],
[
0.05156245,
0.03609748,
-0.02369438
],
[
0.05156245,
-0.03609748,
0.02369438
],
[
-0.00555645,
0.01919936,
0.00172605
],
[
-0.00705546,
0.01630501,
-0.03319603
],
[
0.01414685,
0.01043883,
0.00154066
],
[
0.00811031,
-0.01410538,
-0.00662156
],
[
-0.00649383,
0.05413521,
0.03081511
],
[
0.01452048,
0.0041467,
-0.02810648
],
[
0.01452048,
-0.0041467,
0.02810648
],
[
-0.00649383,
-0.05413521,
-0.03081511
],
[
0.05646699,
0.04932922,
-0.08236554
],
[
-0.03409715,
0.04390586,
-0.01089598
],
[
-0.03409715,
-0.04390586,
0.01089598
],
[
0.05646699,
-0.04932922,
0.08236554
],
[
-0.00279259,
-0.07765231,
0.11335864
],
[
0.03818935,
-0.20559175,
0.05034005
],
[
0.03818935,
0.20559175,
-0.05034005
],
[
-0.00279259,
0.07765231,
-0.11335864
],
[
-0.00701078,
-0.16939054,
0.01651514
],
[
-0.03131783,
-0.00955393,
-0.05405806
],
[
-0.01290593,
-0.03774476,
-0.10545969
],
[
-0.01951828,
0.02435027,
0.02081043
],
[
0.01740761,
-0.05024227,
-0.00706238
],
[
-0.01917167,
0.07996889,
-0.07831588
],
[
-0.20668427,
-0.08381666,
-0.01111035
],
[
0.18129637,
-0.09001272,
-0.01234706
],
[
0.08592255,
0.0479805,
-0.04795936
],
[
-0.04837291,
-0.03441539,
0.00672815
],
[
-0.02411378,
-0.04936472,
0.02622227
],
[
-0.01213754,
-0.09314021,
-0.04912992
],
[
-0.02088956,
0.00312831,
-0.04940352
],
[
-0.00950492,
-0.09116019,
0.0017667
],
[
-0.00950492,
0.09116019,
-0.0017667
],
[
-0.02088956,
-0.00312831,
0.04940352
],
[
-0.01213754,
0.09314021,
0.04912992
],
[
-0.02411378,
0.04936472,
-0.02622227
],
[
0.08592255,
-0.0479805,
0.04795936
],
[
-0.04837291,
0.03441539,
-0.00672815
],
[
-0.20668427,
0.08381666,
0.01111035
],
[
0.18129637,
0.09001272,
0.01234706
],
[
-0.01917167,
-0.07996889,
0.07831588
],
[
0.01740761,
0.05024227,
0.00706238
],
[
-0.01951828,
-0.02435027,
-0.02081043
],
[
-0.01290593,
0.03774476,
0.10545969
],
[
-0.03131783,
0.00955393,
0.05405806
],
[
-0.00701078,
0.16939054,
-0.01651514
]
] | pbe | true | 4 | agm005266099-pbe-12 | 12 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60114244,
0,
0
],
[
0,
9.049811,
0.04348925
],
[
0,
0.10938748,
10.48525875
]
] | agm005266099 | [
[
4.954603902494641,
8.43911952933374,
6.484927795183568
],
[
5.016279564517201,
8.256164419256825,
1.3266605018405475
],
[
6.567838356161713,
6.719323788892204,
9.247091343115944
],
[
3.3171744794765123,
6.732978911394669,
9.284789815843196
],
[
3.385562711223459,
6.7151763463397875,
3.880753097803815
],
[
0.0849914912234588,
2.444022133660213,
6.647994902196184
],
[
3.267267136161712,
2.439874691107795,
1.281656656884055
],
[
0.0166032594765124,
2.4262195686053314,
1.2439581841568048
],
[
1.7157083445172008,
0.9030340607431748,
9.202087498159452
],
[
1.6540326824946416,
0.7200789506662604,
4.0438202048164325
],
[
1.611704902952298,
5.922114633799825,
6.319319477884895
],
[
1.6008689296027647,
5.946000299932987,
1.3069501056943174
],
[
4.901440149602766,
3.213198180067013,
9.221797894305682
],
[
4.912276122952298,
3.2370838462001745,
4.209428522115105
],
[
4.944546005804511,
5.362685371196816,
6.76695281431208
],
[
4.935808403613806,
5.235901478876172,
1.5711741378564474
],
[
1.635237183613805,
3.9232970011238293,
8.957573862143553
],
[
1.6439747858045113,
3.7965131088031843,
3.7617951856879204
],
[
1.6402963651912457,
8.446197456231507,
6.71885953283571
],
[
1.684213633821717,
8.589553359267978,
1.4340412013408874
],
[
4.984784853821717,
0.5696451207320212,
9.094706798659113
],
[
4.9408675851912465,
0.7130010237684936,
3.80988846716429
],
[
4.945401579876159,
8.327871011472158,
9.05113951281207
],
[
4.831395163126228,
8.510437373890369,
3.6958651548787125
],
[
1.7155422597734107,
7.894099838870906,
5.534168710301158
],
[
1.631971070357342,
7.998599446780711,
0.26499151114531
],
[
1.6738021139310755,
7.598865071905936,
7.729882801791053
],
[
1.7681665673050904,
7.85741629043652,
2.501540571959673
],
[
6.207182232483912,
6.236167448868339,
6.46216885025507
],
[
3.7063243024737242,
6.201911653362568,
6.313467438369777
],
[
6.153203370523544,
6.135421051926036,
1.24736388463518
],
[
3.701251126474311,
6.137397911515055,
1.2758005364805152
],
[
1.6408812264114296,
5.2283452483438175,
9.769676328836123
],
[
1.7153772312124107,
5.154718250627325,
4.516680196910912
],
[
4.8780910506439685,
5.118499262997942,
8.295375164136571
],
[
4.904214609770297,
4.8599552903055745,
3.1010199942766903
],
[
1.6036433897702969,
4.299243189694426,
7.427728005723311
],
[
1.5775198306439677,
4.040699217002057,
2.233372835863427
],
[
5.01594845121241,
4.004480229372676,
6.012067803089087
],
[
4.94145244641143,
3.930853231656182,
0.7590716711638775
],
[
2.8526321505235437,
3.023777428073964,
9.281384115364819
],
[
0.40067990647431084,
3.0218005684849447,
9.252947463519485
],
[
2.9066110124839115,
2.9230310311316607,
4.06657914974493
],
[
0.405753082473724,
2.9572868266374317,
4.215280561630222
],
[
5.068737787305091,
1.3017821895634802,
8.027207428040327
],
[
4.974373333931076,
1.5603334080940636,
2.798865198208947
],
[
4.932542290357342,
1.1605990332192895,
10.26375648885469
],
[
5.016113479773411,
1.2650986411290948,
4.994579289698843
],
[
1.5308239431262274,
0.6487611061096309,
6.832882845121288
],
[
1.6448303598761598,
0.83132746852784,
1.47760848718793
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
1.437448,
0,
0
],
[
0,
-2.40932641,
0.04378896
],
[
0,
0.04378865,
0.17452932
]
] | -328.675059 | -356.935059 | [
[
0.00817801,
0.01339271,
0.00705936
],
[
0.01379034,
-0.00827614,
-0.00438589
],
[
-0.00837547,
-0.01459352,
-0.00324308
],
[
-0.00289811,
-0.01308524,
0.02772459
],
[
0.05078269,
0.04022876,
-0.02181946
],
[
0.05078269,
-0.04022876,
0.02181946
],
[
-0.00837547,
0.01459352,
0.00324308
],
[
-0.00289811,
0.01308524,
-0.02772459
],
[
0.01379034,
0.00827614,
0.00438589
],
[
0.00817801,
-0.01339271,
-0.00705936
],
[
-0.01573718,
0.0618565,
0.03832898
],
[
-0.00707494,
0.00015617,
-0.02760058
],
[
-0.00707494,
-0.00015617,
0.02760058
],
[
-0.01573718,
-0.0618565,
-0.03832898
],
[
0.03657868,
0.03397402,
-0.03488391
],
[
-0.01753368,
0.04198036,
0.00620964
],
[
-0.01753368,
-0.04198036,
-0.00620964
],
[
0.03657868,
-0.03397402,
0.03488391
],
[
-0.00132877,
-0.04402533,
0.0697697
],
[
0.04476827,
-0.10457588,
0.04772721
],
[
0.04476827,
0.10457588,
-0.04772721
],
[
-0.00132877,
0.04402533,
-0.0697697
],
[
-0.0095287,
-0.10884337,
0.02414131
],
[
-0.03214633,
-0.00179191,
-0.04860811
],
[
-0.01294214,
-0.03458779,
-0.06976514
],
[
-0.02281424,
0.00991009,
-0.00935022
],
[
0.01755869,
-0.07696771,
0.01086178
],
[
-0.01874509,
0.04668013,
-0.03878947
],
[
-0.16540473,
-0.06311962,
-0.02434565
],
[
0.16261098,
-0.07922971,
-0.02297921
],
[
0.08504419,
0.0385449,
-0.0490385
],
[
-0.04533102,
-0.0262453,
0.00298682
],
[
-0.02080672,
-0.04315031,
0.03882408
],
[
-0.00782884,
-0.07813124,
-0.0406922
],
[
-0.02136816,
0.00252921,
-0.04972211
],
[
-0.00944773,
-0.08365,
0.00440908
],
[
-0.00944773,
0.08365,
-0.00440908
],
[
-0.02136816,
-0.00252921,
0.04972211
],
[
-0.00782884,
0.07813124,
0.0406922
],
[
-0.02080672,
0.04315031,
-0.03882408
],
[
0.08504419,
-0.0385449,
0.0490385
],
[
-0.04533102,
0.0262453,
-0.00298682
],
[
-0.16540473,
0.06311962,
0.02434565
],
[
0.16261098,
0.07922971,
0.02297921
],
[
-0.01874509,
-0.04668013,
0.03878947
],
[
0.01755869,
0.07696771,
-0.01086178
],
[
-0.02281424,
-0.00991009,
0.00935022
],
[
-0.01294214,
0.03458779,
0.06976514
],
[
-0.03214633,
0.00179191,
0.04860811
],
[
-0.0095287,
0.10884337,
-0.02414131
]
] | pbe | true | 4 | agm005266099-pbe-13 | 13 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.59886158,
0,
0
],
[
0,
9.05572897,
0.04899455
],
[
0,
0.11585006,
10.48265355
]
] | agm005266099 | [
[
4.953395917846136,
8.448995995202921,
6.489964595132389
],
[
5.016634128139592,
8.261317943905627,
1.330125279517219
],
[
6.565186467550792,
6.7240402982220715,
9.249097322644213
],
[
3.3149693933168893,
6.739001636356693,
9.29085124304983
],
[
3.388287166707948,
6.72055554058797,
3.881158456140753
],
[
0.08885637670794781,
2.4510234894120306,
6.650489643859247
],
[
3.2657556775507914,
2.447538731777929,
1.2825507773557876
],
[
0.015538603316889202,
2.4325773936433084,
1.2407968569501704
],
[
1.7172033381395917,
0.9102610860943725,
9.201522820482781
],
[
1.6539651278461358,
0.7225830347970795,
4.041683504867612
],
[
1.6144234954750756,
5.929139932562451,
6.3183227362942
],
[
1.6032553181826206,
5.951504742777599,
1.3139561372905755
],
[
4.90268610818262,
3.220074287222402,
9.217691962709424
],
[
4.913854285475075,
3.24243909743755,
4.2133253637058
],
[
4.943946743995271,
5.3709979196521695,
6.763044764360839
],
[
4.933013816118143,
5.241234960369787,
1.5712436851567406
],
[
1.6335830261181423,
3.930344069630213,
8.96040441484326
],
[
1.6445159539952707,
3.800581110347831,
3.76860333563916
],
[
1.6384678334027374,
8.450213376969364,
6.724374247202331
],
[
1.6830355546848204,
8.596559822280007,
1.438059194981547
],
[
4.982466344684821,
0.5750192077199924,
9.093588905018454
],
[
4.937898623402738,
0.7213656530306373,
3.8072738527976697
],
[
4.9440170218710975,
8.335035898723298,
9.056545126541637
],
[
4.828094028631848,
8.524671830284491,
3.69375828069037
],
[
1.7114358011414403,
7.903578525536083,
5.534908885028868
],
[
1.6308781527565004,
8.005904845303787,
0.2712033428055795
],
[
1.675200858308118,
7.601424531947714,
7.7309990675061195
],
[
1.7687670404915594,
7.868965096601234,
2.5051308741486773
],
[
6.203713368035394,
6.242714260265246,
6.460724555837351
],
[
3.7065167384945217,
6.209128575105438,
6.309816122839254
],
[
6.1498356428931675,
6.143498582261809,
1.2507391213254007
],
[
3.6972406527829,
6.141899660488854,
1.2806085445218696
],
[
1.638556390125141,
5.23315521977524,
9.774691134330494
],
[
1.7142211806143581,
5.15995099994084,
4.5192787542053665
],
[
4.875150774513291,
5.126020045958429,
8.292141798847092
],
[
4.902660570588306,
4.860562745454877,
3.099898072624942
],
[
1.603229780588306,
4.311016284545124,
7.431750027375058
],
[
1.5757199845132912,
4.045558984041572,
2.239506301152908
],
[
5.013651970614358,
4.0116280300591605,
6.0123693457946334
],
[
4.937987180125141,
3.9384238102247617,
0.756956965669506
],
[
2.8504048528931674,
3.028080447738191,
9.2809089786746
],
[
0.3978098627828996,
3.0296793695111455,
9.251039555478132
],
[
2.9042825780353936,
2.9288647697347545,
4.070923544162649
],
[
0.40708594849452145,
2.9624504548945625,
4.221831977160746
],
[
5.06819783049156,
1.3026139333987672,
8.026517225851324
],
[
4.974631648308118,
1.5701544980522868,
2.800649032493881
],
[
4.930308942756501,
1.1656741846962138,
10.26044475719442
],
[
5.010866591141441,
1.268000504463918,
4.996739214971131
],
[
1.528663238631848,
0.6469071997155086,
6.83788981930963
],
[
1.6445862318710978,
0.8365431312767032,
1.4751029734583616
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
2.23601173,
0,
0
],
[
0,
-2.58334726,
-0.57967126
],
[
0,
-0.57967127,
1.56338113
]
] | -328.680213 | -356.940213 | [
[
0.00822492,
0.01197956,
0.00893799
],
[
0.01346279,
-0.00333623,
-0.01188474
],
[
-0.01593698,
-0.00568575,
-0.00721958
],
[
0.00613816,
-0.00722552,
0.01658191
],
[
0.05035867,
0.04973606,
-0.01815426
],
[
0.05035867,
-0.04973606,
0.01815426
],
[
-0.01593698,
0.00568575,
0.00721958
],
[
0.00613816,
0.00722552,
-0.01658191
],
[
0.01346279,
0.00333623,
0.01188474
],
[
0.00822492,
-0.01197956,
-0.00893799
],
[
-0.03482046,
0.08060753,
0.05403253
],
[
-0.05654998,
-0.00705289,
-0.02716236
],
[
-0.05654998,
0.00705289,
0.02716236
],
[
-0.03482046,
-0.08060753,
-0.05403253
],
[
-0.01353174,
-0.0045279,
0.07970377
],
[
0.02216256,
0.03644752,
0.04820833
],
[
0.02216256,
-0.03644752,
-0.04820833
],
[
-0.01353174,
0.0045279,
-0.07970377
],
[
0.00160569,
0.03710842,
-0.03541985
],
[
0.0599801,
0.135964,
0.04020034
],
[
0.0599801,
-0.135964,
-0.04020034
],
[
0.00160569,
-0.03710842,
0.03541985
],
[
-0.01623364,
0.03386009,
0.04229675
],
[
-0.03424088,
0.01700096,
-0.03445254
],
[
-0.01256963,
-0.02823968,
0.01774731
],
[
-0.03149244,
-0.02542688,
-0.08333239
],
[
0.01744883,
-0.14037616,
0.05329654
],
[
-0.01801322,
-0.03477548,
0.05856874
],
[
-0.06425266,
-0.01167663,
-0.05642855
],
[
0.11576743,
-0.05290194,
-0.0480148
],
[
0.08307437,
0.01513278,
-0.05242631
],
[
-0.03823473,
-0.00673342,
-0.00534602
],
[
-0.01329961,
-0.02882291,
0.06737713
],
[
0.00221677,
-0.04137677,
-0.01974425
],
[
-0.02172946,
0.00123273,
-0.05022912
],
[
-0.00953487,
-0.06461318,
0.01055711
],
[
-0.00953487,
0.06461318,
-0.01055711
],
[
-0.02172946,
-0.00123273,
0.05022912
],
[
0.00221677,
0.04137677,
0.01974425
],
[
-0.01329961,
0.02882291,
-0.06737713
],
[
0.08307437,
-0.01513278,
0.05242631
],
[
-0.03823473,
0.00673342,
0.00534602
],
[
-0.06425266,
0.01167663,
0.05642855
],
[
0.11576743,
0.05290194,
0.0480148
],
[
-0.01801322,
0.03477548,
-0.05856874
],
[
0.01744883,
0.14037616,
-0.05329654
],
[
-0.03149244,
0.02542688,
0.08333239
],
[
-0.01256963,
0.02823968,
-0.01774731
],
[
-0.03424088,
-0.01700096,
0.03445254
],
[
-0.01623364,
-0.03386009,
-0.04229675
]
] | pbe | true | 4 | agm005266099-pbe-14 | 14 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.59821683,
0,
0
],
[
0,
9.05740184,
0.05055076
],
[
0,
0.11767687,
10.48191713
]
] | agm005266099 | [
[
4.953054395622049,
8.451787925298593,
6.491388357048553
],
[
5.016734314105724,
8.262774639266933,
1.3311046120794077
],
[
6.564436863045805,
6.725373340176137,
9.249664119857215
],
[
3.314346073018529,
6.7407041898296525,
9.292564374507277
],
[
3.389057154327273,
6.722075828192065,
3.8812730804801565
],
[
0.0899487393272724,
2.4530028818079352,
6.651194809519843
],
[
3.265328448045805,
2.449705369823864,
1.2828037701427841
],
[
0.0152376580185288,
2.434374520170348,
1.2399035154927243
],
[
1.7176258991057245,
0.9123040707330677,
9.201363277920592
],
[
1.653945980622048,
0.7232907847014073,
4.041079532951446
],
[
1.6151918819283895,
5.9311256822161225,
6.318040944653427
],
[
1.6039298474964405,
5.953060972713871,
1.3159365843849955
],
[
4.90303826249644,
3.22201773728613,
9.216531305615003
],
[
4.914300296928389,
3.2439530277838777,
4.214426945346572
],
[
4.9437773687412365,
5.37334747975772,
6.7619402364906165
],
[
4.9322238910719065,
5.242742583005277,
1.571263475854456
],
[
1.6331154760719062,
3.9323361269947243,
8.961204414145545
],
[
1.6446689537412362,
3.801731230242281,
3.770527653509383
],
[
1.6379509792757718,
8.451348361800441,
6.725932718109722
],
[
1.682702527157059,
8.598540439405816,
1.4391951413182709
],
[
4.981810942157058,
0.5765382705941848,
9.093272748681729
],
[
4.937059394275772,
0.723730348199559,
3.8065351718902773
],
[
4.943625609754146,
8.33706116918595,
9.058072925783478
],
[
4.827160946362994,
8.528695489697078,
3.693163122091217
],
[
1.7102751556462628,
7.906257917129794,
5.5351182144758715
],
[
1.6305692241972094,
8.007970079618053,
0.2729593237227485
],
[
1.6755961816489808,
7.602147506882576,
7.731314287323573
],
[
1.7689367343377145,
7.872229867317783,
2.5061460205504718
],
[
6.202732843661292,
6.244564617866104,
6.46031632667555
],
[
3.7065711340827323,
6.211168209791425,
6.308783995416815
],
[
6.1488836744148,
6.14578212499515,
1.2516933956361478
],
[
3.6961070879942026,
6.143172282408807,
1.2819675758813975
],
[
1.6378992492558246,
5.23451487995849,
9.776108317042162
],
[
1.7138944095418545,
5.161430109412339,
4.520013281662174
],
[
4.874319589726034,
5.12814575282661,
8.291227948655921
],
[
4.90222127128855,
4.86073399598308,
3.0995807477029467
],
[
1.60311285628855,
4.31434471401692,
7.432887142297053
],
[
1.5752111747260338,
4.046932957173391,
2.2412399413440767
],
[
5.0130028245418545,
4.013648600587661,
6.012454608337825
],
[
4.937007664255825,
3.9405638300415102,
0.7563595729578377
],
[
2.849775259414801,
3.02929658500485,
9.280774494363852
],
[
0.3969986729942031,
3.0319064275911933,
9.250500314118602
],
[
2.903624428661292,
2.930514092133897,
4.072151563324448
],
[
0.40746271908273185,
2.9639105002085753,
4.223683894583185
],
[
5.068045149337714,
1.3028488426822176,
8.026321869449527
],
[
4.974704596648981,
1.5729312031174238,
2.8011536026764263
],
[
4.929677639197209,
1.1671086303819487,
10.259508566277251
],
[
5.009383570646263,
1.2688207928702055,
4.997349675524128
],
[
1.5280525313629945,
0.6463832203029231,
6.839304767908783
],
[
1.6445171947541464,
0.8380175408140501,
1.474394964216522
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
2.46543862,
0,
0
],
[
0,
-2.64434988,
-0.75623313
],
[
0,
-0.75623313,
1.9369502
]
] | -328.680475 | -356.940475 | [
[
0.0082768,
0.01153716,
0.00925666
],
[
0.01318802,
-0.00181673,
-0.01386407
],
[
-0.01786158,
-0.00241298,
-0.00823149
],
[
0.00898599,
-0.00495533,
0.01279914
],
[
0.04988567,
0.05260482,
-0.01689173
],
[
0.04988567,
-0.05260482,
0.01689173
],
[
-0.01786158,
0.00241298,
0.00823149
],
[
0.00898599,
0.00495533,
-0.01279914
],
[
0.01318802,
0.00181673,
0.01386407
],
[
0.0082768,
-0.01153716,
-0.00925666
],
[
-0.04098229,
0.08602263,
0.05929869
],
[
-0.07163309,
-0.00991747,
-0.02649167
],
[
-0.07163309,
0.00991747,
0.02649167
],
[
-0.04098229,
-0.08602263,
-0.05929869
],
[
-0.02787948,
-0.01567909,
0.11229173
],
[
0.03355878,
0.03526883,
0.0600479
],
[
0.03355878,
-0.03526883,
-0.0600479
],
[
-0.02787948,
0.01567909,
-0.11229173
],
[
0.00241981,
0.06102568,
-0.06535009
],
[
0.0644245,
0.20346623,
0.03783536
],
[
0.0644245,
-0.20346623,
-0.03783536
],
[
0.00241981,
-0.06102568,
0.06535009
],
[
-0.01804318,
0.07310589,
0.04731253
],
[
-0.0348053,
0.02284113,
-0.03088991
],
[
-0.01247676,
-0.02629762,
0.04237751
],
[
-0.03380615,
-0.03534495,
-0.10428539
],
[
0.01769939,
-0.15864433,
0.06533636
],
[
-0.01756275,
-0.05780545,
0.08631722
],
[
-0.03538063,
0.00301853,
-0.06571339
],
[
0.10287355,
-0.04551719,
-0.05542159
],
[
0.08213214,
0.00855511,
-0.05301161
],
[
-0.03551144,
-0.00135356,
-0.00771117
],
[
-0.01109083,
-0.02479302,
0.07582219
],
[
0.00507061,
-0.03122295,
-0.01406344
],
[
-0.022056,
0.00084853,
-0.05050238
],
[
-0.00942579,
-0.05955658,
0.01219654
],
[
-0.00942579,
0.05955658,
-0.01219654
],
[
-0.022056,
-0.00084853,
0.05050238
],
[
0.00507061,
0.03122295,
0.01406344
],
[
-0.01109083,
0.02479302,
-0.07582219
],
[
0.08213214,
-0.00855511,
0.05301161
],
[
-0.03551144,
0.00135356,
0.00771117
],
[
-0.03538063,
-0.00301853,
0.06571339
],
[
0.10287355,
0.04551719,
0.05542159
],
[
-0.01756275,
0.05780545,
-0.08631722
],
[
0.01769939,
0.15864433,
-0.06533636
],
[
-0.03380615,
0.03534495,
0.10428539
],
[
-0.01247676,
0.02629762,
-0.04237751
],
[
-0.0348053,
-0.02284113,
0.03088991
],
[
-0.01804318,
-0.07310589,
-0.04731253
]
] | pbe | true | 4 | agm005266099-pbe-15 | 15 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.5986004,
0,
0
],
[
0,
9.05821344,
0.05283807
],
[
0,
0.1203311,
10.48251983
]
] | agm005266099 | [
[
4.95371712892896,
8.454546285785291,
6.494820571127618
],
[
5.018312345922651,
8.263264466269442,
1.332427147147349
],
[
6.564387778688068,
6.725431917412225,
9.251906197826566
],
[
3.314084166238188,
6.741425036226799,
9.297253584220107
],
[
3.391972791625712,
6.7235846875148155,
3.881520289293978
],
[
0.092672591625712,
2.4549598524851852,
6.65383761070602
],
[
3.265087578688068,
2.453112622587775,
1.2834517021734337
],
[
0.014783966238188,
2.4371195037732005,
1.2381043157798932
],
[
1.719012145922652,
0.9152800737305586,
9.20293075285265
],
[
1.65441692892896,
0.7239982542147088,
4.040537328872381
],
[
1.616525323950012,
5.933963768893181,
6.319024419983068
],
[
1.6046954191388958,
5.954240399958451,
1.3191676513212733
],
[
4.903995619138896,
3.224304140041548,
9.216190248678725
],
[
4.915825523950012,
3.244580771106819,
4.216333480016932
],
[
4.944307722716572,
5.375703679571061,
6.762158328458739
],
[
4.932350134987716,
5.244565583857641,
1.571970060195108
],
[
1.633049934987716,
3.933978956142358,
8.963387839804891
],
[
1.645007522716572,
3.8028408604289377,
3.7731995715412596
],
[
1.637399996315412,
8.451570931926224,
6.72872301097309
],
[
1.6832939219574519,
8.60252055800999,
1.4414637041064517
],
[
4.982594121957452,
0.5760239819900099,
9.093894195893547
],
[
4.936700196315412,
0.726973608073776,
3.8066348890269093
],
[
4.943859083875376,
8.33898169580807,
9.062682822010409
],
[
4.8261268555385755,
8.534120354703369,
3.691718037342565
],
[
1.708332377161256,
7.90853775324277,
5.5365224058055915
],
[
1.629953409778008,
8.009336273733966,
0.27442995153502187
],
[
1.67697754369656,
7.59896147372233,
7.733651056875298
],
[
1.7694676180352078,
7.87545730234431,
2.5090560079408344
],
[
6.201936490630663,
6.246005424110135,
6.459484996164876
],
[
3.7088754588000072,
6.212375127421997,
6.3068728154979175
],
[
6.149612030940811,
6.148528392701378,
1.2526170372008312
],
[
3.6944084233390315,
6.1438747118559975,
1.2842363865277202
],
[
1.6369115679138038,
5.234691211798005,
9.78123651220077
],
[
1.7137558328160198,
5.162161579272733,
4.521710555174518
],
[
4.873651427311464,
5.130235559562366,
8.290063432384834
],
[
4.902462566307964,
4.85881055136947,
3.0993640692425837
],
[
1.603162366307964,
4.319733988630529,
7.435993830757416
],
[
1.574351227311464,
4.048308980437633,
2.2452944676151665
],
[
5.013056032816019,
4.016382960727267,
6.013647344825483
],
[
4.936211767913804,
3.9438533282019943,
0.754121387799229
],
[
2.8503118309408118,
3.0300161472986216,
9.28274086279917
],
[
0.39510822333903195,
3.0346698281440014,
9.25112151347228
],
[
2.9026362906306638,
2.932539115889865,
4.0758729038351245
],
[
0.40957525880000795,
2.9661694125780027,
4.228485084502083
],
[
5.068767818035208,
1.303087237655689,
8.026301892059164
],
[
4.976277743696559,
1.5795830662776698,
2.8017068431247
],
[
4.929253609778008,
1.169208266266033,
10.260927948464976
],
[
5.007632577161256,
1.2700067867572282,
4.998835494194409
],
[
1.5268266555385759,
0.6444241852966314,
6.843639862657435
],
[
1.644558883875376,
0.8395628441919303,
1.4726750779895912
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
2.538328,
0,
0
],
[
0,
-2.21792319,
-0.62967856
],
[
0,
-0.62967882,
1.38191325
]
] | -328.685414 | -356.945414 | [
[
0.00814157,
0.00839568,
0.00913382
],
[
0.01307357,
0.00269813,
-0.01701992
],
[
-0.01595347,
-0.00157571,
-0.0086278
],
[
0.00756894,
-0.00514695,
0.01071479
],
[
0.04484911,
0.0486571,
-0.01310289
],
[
0.04484911,
-0.0486571,
0.01310289
],
[
-0.01595347,
0.00157571,
0.0086278
],
[
0.00756894,
0.00514695,
-0.01071479
],
[
0.01307357,
-0.00269813,
0.01701992
],
[
0.00814157,
-0.00839568,
-0.00913382
],
[
-0.04824624,
0.07764195,
0.0497647
],
[
-0.08408952,
0.00020797,
-0.02867193
],
[
-0.08408952,
-0.00020797,
0.02867193
],
[
-0.04824624,
-0.07764195,
-0.0497647
],
[
-0.02469695,
-0.03098372,
0.08332071
],
[
0.04095434,
0.02060694,
0.04430751
],
[
0.04095434,
-0.02060694,
-0.04430751
],
[
-0.02469695,
0.03098372,
-0.08332071
],
[
0.00568298,
-0.00380383,
-0.02837291
],
[
0.0519633,
0.07698932,
-0.00403741
],
[
0.0519633,
-0.07698932,
0.00403741
],
[
0.00568298,
0.00380383,
0.02837291
],
[
-0.01557785,
0.0176764,
0.03812861
],
[
-0.03616797,
-0.00460088,
-0.02798067
],
[
-0.00861604,
-0.01429849,
0.07137118
],
[
-0.02468929,
-0.00286949,
-0.03809286
],
[
0.01623788,
-0.11682485,
0.00457562
],
[
-0.01635792,
-0.0303796,
0.05243274
],
[
0.01761994,
0.03028075,
-0.0652633
],
[
0.04396029,
-0.00962258,
-0.06399483
],
[
0.03983568,
-0.01414159,
-0.03810728
],
[
0.00267015,
0.00195256,
0.00096952
],
[
-0.00338259,
-0.03558992,
0.0684417
],
[
0.01304191,
0.01418858,
0.0070746
],
[
-0.02335408,
-0.00038894,
0.00633477
],
[
-0.00446773,
-0.03443242,
-0.00171072
],
[
-0.00446773,
0.03443242,
0.00171072
],
[
-0.02335408,
0.00038894,
-0.00633477
],
[
0.01304191,
-0.01418858,
-0.0070746
],
[
-0.00338259,
0.03558992,
-0.0684417
],
[
0.03983568,
0.01414159,
0.03810728
],
[
0.00267015,
-0.00195256,
-0.00096952
],
[
0.01761994,
-0.03028075,
0.0652633
],
[
0.04396029,
0.00962258,
0.06399483
],
[
-0.01635792,
0.0303796,
-0.05243274
],
[
0.01623788,
0.11682485,
-0.00457562
],
[
-0.02468929,
0.00286949,
0.03809286
],
[
-0.00861604,
0.01429849,
-0.07137118
],
[
-0.03616797,
0.00460088,
0.02798067
],
[
-0.01557785,
-0.0176764,
-0.03812861
]
] | pbe | true | 4 | agm005266099-pbe-16 | 16 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.59922662,
0,
0
],
[
0,
9.05953848,
0.05657239
],
[
0,
0.12466446,
10.48350382
]
] | agm005266099 | [
[
4.95479919259476,
8.459050403049869,
6.500424445617831
],
[
5.020888863379672,
8.264063589756029,
1.3345856890228196
],
[
6.564307538255198,
6.725526889868299,
9.255564640799598
],
[
3.3136565962318922,
6.742603060015206,
9.304908319629922
],
[
3.396733270267079,
6.726046796231152,
3.881923700463473
],
[
0.09711996026707939,
2.4581561437688477,
6.658152509536527
],
[
3.264694228255198,
2.4586760501317015,
1.2845115692004017
],
[
0.0140432862318924,
2.4415998799847953,
1.2351678903700785
],
[
1.7212755533796718,
0.9201393502439719,
9.20549052097718
],
[
1.6551858825947605,
0.7251525369501318,
4.039651764382167
],
[
1.6187024541796877,
5.938596895118237,
6.320630374262756
],
[
1.6059454892005658,
5.9561671294356975,
1.3244434079829661
],
[
4.905558799200565,
3.2280358105643026,
9.215632802017033
],
[
4.918315764179687,
3.245606044881764,
4.219445835737243
],
[
4.945173692631361,
5.379549531146336,
6.762514336311348
],
[
4.932556103318453,
5.24754162245265,
1.5731242109473005
],
[
1.6329427933184533,
3.9366613175473497,
8.966951999052698
],
[
1.645560382631361,
3.8046534088536657,
3.777561873688652
],
[
1.6365002384124967,
8.45193406060834,
6.733277022868472
],
[
1.684259567376365,
8.60901923746831,
1.4451693057008146
],
[
4.983872877376364,
0.575183702531691,
9.094906904299183
],
[
4.9361135484124965,
0.732268879391661,
3.8067991871315274
],
[
4.944240298018228,
8.342118125219432,
9.070208629477435
],
[
4.824438399904611,
8.54297547445636,
3.689360501953794
],
[
1.7051602419736318,
7.912259385245846,
5.538814688141933
],
[
1.6289480174763025,
8.011566417840942,
0.27683109478415535
],
[
1.679232936459911,
7.593758306370199,
7.737462136212427
],
[
1.7703344020495502,
7.8807274894233466,
2.513808308163767
],
[
6.200636235811713,
6.248355573669118,
6.458126955579423
],
[
3.7126379845974142,
6.214342635731584,
6.303751304470932
],
[
6.150801252099056,
6.153012071240998,
1.2541261210237762
],
[
3.691634890003005,
6.145021859647097,
1.287940460650666
],
[
1.6352988492063256,
5.234980605751402,
9.789607696409037
],
[
1.7135296451421804,
5.163355575470036,
4.524481031414028
],
[
4.872560422363515,
5.133645469033124,
8.288161651869194
],
[
4.902856547884208,
4.85566825410648,
3.0990078779555215
],
[
1.603243237884208,
4.32853468589352,
7.441068332044479
],
[
1.5729471123635148,
4.050557470966876,
2.251914558130806
],
[
5.01314295514218,
4.020847364529964,
6.015595178585971
],
[
4.934912159206325,
3.9492223342485984,
0.7504685135909612
],
[
2.851187942099056,
3.031190868759002,
9.285950088976223
],
[
0.39202158000300535,
3.0391810803529027,
9.252135749349332
],
[
2.9010229258117124,
2.9358473663308824,
4.081949254420576
],
[
0.41302467459741454,
2.969860304268416,
4.236324905529067
],
[
5.06994771204955,
1.303475450576654,
8.026267901836231
],
[
4.978846246459911,
1.590444633629802,
2.802614073787573
],
[
4.928561327476302,
1.172636522159058,
10.263245115215845
],
[
5.004773551973631,
1.2719435547541544,
5.001261521858067
],
[
1.5248250899046116,
0.6412274655436392,
6.850715708046206
],
[
1.644626988018228,
0.842084814780567,
1.4698675805225638
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
2.70488386,
0,
0
],
[
0,
-1.50610912,
-0.42687613
],
[
0,
-0.42687609,
0.49595918
]
] | -328.688456 | -356.948456 | [
[
0.00799368,
0.00320491,
0.00854729
],
[
0.0124613,
0.01031625,
-0.02176362
],
[
-0.01233545,
0.00144365,
-0.00910402
],
[
0.00584222,
-0.00409942,
0.00569453
],
[
0.03553541,
0.04247467,
-0.00626941
],
[
0.03553541,
-0.04247467,
0.00626941
],
[
-0.01233545,
-0.00144365,
0.00910402
],
[
0.00584222,
0.00409942,
-0.00569453
],
[
0.0124613,
-0.01031625,
0.02176362
],
[
0.00799368,
-0.00320491,
-0.00854729
],
[
-0.06170101,
0.06271555,
0.03562218
],
[
-0.10667538,
0.01541194,
-0.03158716
],
[
-0.10667538,
-0.01541194,
0.03158716
],
[
-0.06170101,
-0.06271555,
-0.03562218
],
[
-0.01919374,
-0.05642671,
0.0360634
],
[
0.05283279,
-0.00312004,
0.01870316
],
[
0.05283279,
0.00312004,
-0.01870316
],
[
-0.01919374,
0.05642671,
-0.0360634
],
[
0.0113683,
-0.10761043,
0.03003355
],
[
0.03190788,
-0.13021615,
-0.07072697
],
[
0.03190788,
0.13021615,
0.07072697
],
[
0.0113683,
0.10761043,
-0.03003355
],
[
-0.01140478,
-0.07465491,
0.02307449
],
[
-0.03804154,
-0.04822425,
-0.02344531
],
[
-0.00202245,
0.00504537,
0.11941774
],
[
-0.00922698,
0.04923681,
0.06820423
],
[
0.01368375,
-0.04845895,
-0.09329948
],
[
-0.01417617,
0.01362467,
-0.00303154
],
[
0.1055363,
0.07527932,
-0.06464453
],
[
-0.05338917,
0.04937625,
-0.07863858
],
[
-0.02902167,
-0.05131635,
-0.01319271
],
[
0.06642447,
0.00705106,
0.01475703
],
[
0.00960955,
-0.05327381,
0.05602185
],
[
0.02605529,
0.08905317,
0.04221408
],
[
-0.02593556,
-0.00282606,
0.10025155
],
[
0.00387297,
0.00618942,
-0.02441421
],
[
0.00387297,
-0.00618942,
0.02441421
],
[
-0.02593556,
0.00282606,
-0.10025155
],
[
0.02605529,
-0.08905317,
-0.04221408
],
[
0.00960955,
0.05327381,
-0.05602185
],
[
-0.02902167,
0.05131635,
0.01319271
],
[
0.06642447,
-0.00705106,
-0.01475703
],
[
0.1055363,
-0.07527932,
0.06464453
],
[
-0.05338917,
-0.04937625,
0.07863858
],
[
-0.01417617,
-0.01362467,
0.00303154
],
[
0.01368375,
0.04845895,
0.09329948
],
[
-0.00922698,
-0.04923681,
-0.06820423
],
[
-0.00202245,
-0.00504537,
-0.11941774
],
[
-0.03804154,
0.04822425,
0.02344531
],
[
-0.01140478,
0.07465491,
-0.02307449
]
] | pbe | true | 4 | agm005266099-pbe-17 | 17 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60198327,
0,
0
],
[
0,
9.0586341,
0.05856317
],
[
0,
0.12694738,
10.48483689
]
] | agm005266099 | [
[
4.957411478108003,
8.460080716739665,
6.5042600958304435
],
[
5.024597419112983,
8.263066083350575,
1.335287560867889
],
[
6.566373360598608,
6.723772481661719,
9.258081392169576
],
[
3.31464308396604,
6.741473191481337,
9.310343217178929
],
[
3.401711359727454,
6.726858660533656,
3.8819654648135775
],
[
0.10071972472745461,
2.4587228194663453,
6.661434595186423
],
[
3.2653817255986084,
2.461808998338282,
1.2853186678304263
],
[
0.0136514489660406,
2.4441082885186645,
1.2330568428210722
],
[
1.7236057841129837,
0.9225153966494263,
9.208112499132111
],
[
1.6564198431080035,
0.7255007632603361,
4.039139964169558
],
[
1.6196963111686287,
5.941216244765166,
6.322379593355918
],
[
1.605562257225551,
5.956463720132531,
1.327190320980755
],
[
4.906553892225551,
3.2291177598674694,
9.216209739019245
],
[
4.920687946168629,
3.244365235234835,
4.221020466644083
],
[
4.947182761348461,
5.379733854700176,
6.763495995243634
],
[
4.935326655712865,
5.248353669371136,
1.5740175953936157
],
[
1.634335020712865,
3.937227810628865,
8.969382464606385
],
[
1.6461911263484619,
3.8058476252998252,
3.779904064756367
],
[
1.6366697460764679,
8.44833310491384,
6.736786096394326
],
[
1.686035811898562,
8.609398887057788,
1.446072200614873
],
[
4.987027446898562,
0.5761825929422141,
9.097327859385128
],
[
4.937661381076468,
0.7372483750861628,
3.8066139636056744
],
[
4.946055802804273,
8.340811826756207,
9.075743978576735
],
[
4.824383099693488,
8.546187840159499,
3.6871578456812384
],
[
1.7036121399186175,
7.912959597927202,
5.54226418757887
],
[
1.6286991716745969,
8.01228501481041,
0.2791474536159346
],
[
1.6815634303719658,
7.58754525600813,
7.7385224233796075
],
[
1.77130306662392,
7.882779976506229,
2.516654277426264
],
[
6.203733087580612,
6.249592036201295,
6.456209506109255
],
[
3.715571757017901,
6.214904877892796,
6.300413884425765
],
[
6.1532887198310275,
6.15386259799978,
1.2546509384713642
],
[
3.69220364111474,
6.144622766030331,
1.2904012482874516
],
[
1.6349622751433477,
5.232704738876609,
9.796479370379368
],
[
1.7144222933447482,
5.164373797995425,
4.527044190268141
],
[
4.873123957699914,
5.134399622971992,
8.288824172659782
],
[
4.904921881961207,
4.852544118892649,
3.0982912943290457
],
[
1.6039302469612071,
4.333037361107352,
7.445108765670955
],
[
1.5721323226999138,
4.051181857028008,
2.254575887340219
],
[
5.015413928344748,
4.021207682004575,
6.016355869731859
],
[
4.935953910143348,
3.952876741123392,
0.7469206896206317
],
[
2.852297084831028,
3.031718882000221,
9.288749121528635
],
[
0.39121200611473983,
3.0409587139696703,
9.25299881171255
],
[
2.902741452580611,
2.9359894437987055,
4.087190553890745
],
[
0.414580122017901,
2.9706766021072046,
4.242986175574234
],
[
5.07229470162392,
1.3028015034937723,
8.026745782573736
],
[
4.982555065371966,
1.598036223991871,
2.804877636620394
],
[
4.929690806674597,
1.1732964651895919,
10.264252606384066
],
[
5.004603774918618,
1.2726218820727988,
5.0011358724211314
],
[
1.5233914646934885,
0.6393936398405012,
6.856242214318761
],
[
1.645064167804273,
0.844769653243794,
1.4676560814232649
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
1.74817478,
0,
0
],
[
0,
-1.88640762,
0.08585674
],
[
0,
0.08585689,
0.81607363
]
] | -328.693647 | -356.953647 | [
[
0.00799668,
0.00034382,
0.00788394
],
[
0.01070909,
0.01086234,
-0.02187801
],
[
-0.01134416,
0.00121918,
-0.01067537
],
[
0.0063467,
-0.00416623,
0.00428383
],
[
0.03023364,
0.03717492,
-0.00271629
],
[
0.03023364,
-0.03717492,
0.00271629
],
[
-0.01134416,
-0.00121918,
0.01067537
],
[
0.0063467,
0.00416623,
-0.00428383
],
[
0.01070909,
-0.01086234,
0.02187801
],
[
0.00799668,
-0.00034382,
-0.00788394
],
[
-0.06129671,
0.02632645,
0.02271406
],
[
-0.09620625,
0.01841849,
-0.03004326
],
[
-0.09620625,
-0.01841849,
0.03004326
],
[
-0.06129671,
-0.02632645,
-0.02271406
],
[
0.00800813,
-0.00526379,
-0.03921137
],
[
0.00528,
-0.01347258,
-0.00643824
],
[
0.00528,
0.01347258,
0.00643824
],
[
0.00800813,
0.00526379,
0.03921137
],
[
-0.00564879,
0.01875162,
0.08122708
],
[
0.00205403,
-0.06056519,
-0.00866494
],
[
0.00205403,
0.06056519,
0.00866494
],
[
-0.00564879,
-0.01875162,
-0.08122708
],
[
0.00124488,
-0.02359392,
0.02098263
],
[
-0.02612752,
0.03285065,
-0.02020333
],
[
0.00795714,
-0.00768666,
0.0593473
],
[
0.00127614,
0.01491881,
0.03760142
],
[
0.01473527,
-0.03824104,
-0.06867038
],
[
-0.00868126,
0.01973716,
-0.03853683
],
[
0.05073597,
0.03554605,
-0.0274564
],
[
-0.03943839,
0.03950927,
-0.05097766
],
[
-0.03183471,
-0.04641944,
-0.00113931
],
[
0.09043071,
0.01205556,
0.02484861
],
[
0.01955016,
-0.03495837,
0.05044543
],
[
0.03134351,
0.09219723,
0.02453763
],
[
-0.02216273,
0.0072165,
0.10028496
],
[
0.01483848,
0.02086577,
-0.02533198
],
[
0.01483848,
-0.02086577,
0.02533198
],
[
-0.02216273,
-0.0072165,
-0.10028496
],
[
0.03134351,
-0.09219723,
-0.02453763
],
[
0.01955016,
0.03495837,
-0.05044543
],
[
-0.03183471,
0.04641944,
0.00113931
],
[
0.09043071,
-0.01205556,
-0.02484861
],
[
0.05073597,
-0.03554605,
0.0274564
],
[
-0.03943839,
-0.03950927,
0.05097766
],
[
-0.00868126,
-0.01973716,
0.03853683
],
[
0.01473527,
0.03824104,
0.06867038
],
[
0.00127614,
-0.01491881,
-0.03760142
],
[
0.00795714,
0.00768666,
-0.0593473
],
[
-0.02612752,
-0.03285065,
0.02020333
],
[
0.00124488,
0.02359392,
-0.02098263
]
] | pbe | true | 4 | agm005266099-pbe-18 | 18 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60552568,
0,
0
],
[
0,
9.05747194,
0.06112139
],
[
0,
0.12988101,
10.48654993
]
] | agm005266099 | [
[
4.960768743538702,
8.46140504022879,
6.5091894495069935
],
[
5.029364155238946,
8.26178379272029,
1.33618909786937
],
[
6.569027640518242,
6.721518366945568,
9.261314424765677
],
[
3.315910478313472,
6.740022683057902,
9.317326990983803
],
[
3.408110934196967,
6.727901262127696,
3.8820188943302147
],
[
0.10534809419696642,
2.459451687872304,
6.665652425669785
],
[
3.2662648005182415,
2.465834583054432,
1.2863568952343232
],
[
0.013147638313472,
2.4473302669420964,
1.2303443290161984
],
[
1.7266013152389457,
0.9255691572797076,
9.21148222213063
],
[
1.6580059035387016,
0.7259479097712093,
4.0384818704930066
],
[
1.6209736751952017,
5.944581854397789,
6.324628175718449
],
[
1.6050690225734114,
5.956845150044463,
1.330720617569415
],
[
4.907831862573412,
3.2305077999555363,
9.216950702430585
],
[
4.923736515195202,
3.242771095602209,
4.223043144281552
],
[
4.949764466197876,
5.379970459338165,
6.764756958459353
],
[
4.938887411281647,
5.249396804522344,
1.5751659263333693
],
[
1.6361245712816475,
3.9379561454776555,
8.972505393666632
],
[
1.6470016261978762,
3.807382490661834,
3.782914361540648
],
[
1.63688724527666,
8.443706807446311,
6.741294131980835
],
[
1.6883190572157627,
8.609886121997944,
1.4472325390393692
],
[
4.9910818972157625,
0.577466828002056,
9.100438780960632
],
[
4.939650085276661,
0.7436461425536871,
3.806377188019165
],
[
4.948388601253989,
8.339134512998006,
9.082856809072252
],
[
4.824310538991383,
8.550313615525338,
3.6843276060313417
],
[
1.7016212648301463,
7.91385975235552,
5.546697224561438
],
[
1.6283787997587658,
8.013208367992673,
0.28212459965785014
],
[
1.6845593241092203,
7.579561765743187,
7.73988193297402
],
[
1.7725480307638897,
7.885417375244188,
2.5203125592956885
],
[
6.207713114287287,
6.251179304317224,
6.453744713903215
],
[
3.7193428271089584,
6.2156255049848514,
6.296123954449674
],
[
6.156485214925927,
6.1549549366495775,
1.2553256451265289
],
[
3.692933803329805,
6.1441103563159665,
1.2935636546081892
],
[
1.6345290726089001,
5.229782401659312,
9.805309240475632
],
[
1.7155694928560348,
5.165682399608789,
4.530338401018511
],
[
4.873847027447123,
5.135368219874399,
8.289675066028135
],
[
4.907575898453311,
4.848529250975788,
3.0973687026663224
],
[
1.6048130584533113,
4.3388236990242115,
7.450302617333678
],
[
1.5710841874471226,
4.051984730125599,
2.257996253971867
],
[
5.018332332856034,
4.021670550391209,
6.01733291898149
],
[
4.9372919126089005,
3.957570548340688,
0.7423620795243696
],
[
2.8537223749259266,
3.0323980133504223,
9.292345674873474
],
[
0.39017096332980483,
3.043242593684033,
9.25410766539181
],
[
2.9049502742872875,
2.936173645682775,
4.093926606096786
],
[
0.41657998710895844,
2.9717274450151483,
4.251547365550327
],
[
5.075310870763889,
1.3019355747558106,
8.027358760704312
],
[
4.98732216410922,
1.6077911842568124,
2.807789387025981
],
[
4.931141639758766,
1.1741445820073275,
10.265546720342149
],
[
5.004384104830146,
1.2734931976444792,
5.000974095438561
],
[
1.5215476989913825,
0.6370393344746618,
6.863343713968659
],
[
1.6456257612539889,
0.8482184370019926,
1.4648145109277482
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.53088385,
0,
0
],
[
0,
-2.36670613,
0.75018733
],
[
0,
0.75018735,
1.21988941
]
] | -328.696274 | -356.956274 | [
[
0.00800088,
-0.00325897,
0.00715481
],
[
0.00845763,
0.01157078,
-0.02215832
],
[
-0.01008589,
0.00101843,
-0.01264826
],
[
0.00696964,
-0.00408657,
0.00237719
],
[
0.02339494,
0.03038171,
0.00172137
],
[
0.02339494,
-0.03038171,
-0.00172137
],
[
-0.01008589,
-0.00101843,
0.01264826
],
[
0.00696964,
0.00408657,
-0.00237719
],
[
0.00845763,
-0.01157078,
0.02215832
],
[
0.00800088,
0.00325897,
-0.00715481
],
[
-0.06126549,
-0.02382688,
0.00514277
],
[
-0.08207556,
0.0215723,
-0.02904782
],
[
-0.08207556,
-0.0215723,
0.02904782
],
[
-0.06126549,
0.02382688,
-0.00514277
],
[
0.04183195,
0.05989646,
-0.13615233
],
[
-0.05594335,
-0.02724872,
-0.0390389
],
[
-0.05594335,
0.02724872,
0.0390389
],
[
0.04183195,
-0.05989646,
0.13615233
],
[
-0.02767576,
0.18047908,
0.14872487
],
[
-0.03626504,
0.02875524,
0.07161783
],
[
-0.03626504,
-0.02875524,
-0.07161783
],
[
-0.02767576,
-0.18047908,
-0.14872487
],
[
0.01754352,
0.0413378,
0.01805636
],
[
-0.01046859,
0.1367279,
-0.01526763
],
[
0.0206748,
-0.02373005,
-0.01804242
],
[
0.01468733,
-0.02965703,
-0.00215791
],
[
0.01617465,
-0.02352093,
-0.03713516
],
[
-0.00161609,
0.02723761,
-0.08432475
],
[
-0.01840343,
-0.01478478,
0.02060771
],
[
-0.02169795,
0.02682738,
-0.01503676
],
[
-0.0355166,
-0.04052552,
0.01474577
],
[
0.12161995,
0.01846319,
0.03772748
],
[
0.03223614,
-0.01191811,
0.04203261
],
[
0.03796435,
0.0962781,
0.00194676
],
[
-0.01746632,
0.01998677,
0.10043733
],
[
0.02892426,
0.03980763,
-0.02664683
],
[
0.02892426,
-0.03980763,
0.02664683
],
[
-0.01746632,
-0.01998677,
-0.10043733
],
[
0.03796435,
-0.0962781,
-0.00194676
],
[
0.03223614,
0.01191811,
-0.04203261
],
[
-0.0355166,
0.04052552,
-0.01474577
],
[
0.12161995,
-0.01846319,
-0.03772748
],
[
-0.01840343,
0.01478478,
-0.02060771
],
[
-0.02169795,
-0.02682738,
0.01503676
],
[
-0.00161609,
-0.02723761,
0.08432475
],
[
0.01617465,
0.02352093,
0.03713516
],
[
0.01468733,
0.02965703,
0.00215791
],
[
0.0206748,
0.02373005,
0.01804242
],
[
-0.01046859,
-0.1367279,
0.01526763
],
[
0.01754352,
-0.0413378,
-0.01805636
]
] | pbe | true | 4 | agm005266099-pbe-19 | 19 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.66594573,
0,
0
],
[
0,
8.98470963,
0.0027319
],
[
0,
0.0614035,
10.46185753
]
] | agm005266099 | [
[
5.001453748462416,
8.348771624266561,
6.4238251364431544
],
[
5.055316856382364,
8.192829113664663,
1.2950362460544989
],
[
6.634005851034705,
6.656526483118672,
9.195842575677153
],
[
3.3527494594512213,
6.661497941959337,
9.217879021546858
],
[
3.4081520675375128,
6.66731838051184,
3.856930434006313
],
[
0.07517920253751299,
2.378794749488159,
6.6076589959936864
],
[
3.3010329860347047,
2.389586646881328,
1.2687468543228462
],
[
0.019776594451221298,
2.384615188040662,
1.2467104084531424
],
[
1.7223439913823644,
0.8532840163353366,
9.169553183945501
],
[
1.6684808834624159,
0.6973415057334375,
4.040764293556845
],
[
1.6123272899301826,
5.853198919843387,
6.289156361927171
],
[
1.632272999424574,
5.867093557248204,
1.2285687861474799
],
[
4.965245864424574,
3.179019572751796,
9.23602064385252
],
[
4.945300154930182,
3.192914210156612,
4.175433068072828
],
[
4.9916772724764265,
5.296624780745435,
6.743001015072175
],
[
4.987960207818463,
5.192867834387494,
1.5507821705155833
],
[
1.6549873428184634,
3.8532452956125063,
8.913807259484416
],
[
1.6587044074764261,
3.7494883492545643,
3.7215884149278238
],
[
1.6619759203217954,
8.38182122876524,
6.666203455597526
],
[
1.7004753565232398,
8.507989836282288,
1.3966276038424787
],
[
5.03344822152324,
0.5381232937177121,
9.067961826157521
],
[
4.994948785321796,
0.6642919012347593,
3.798385974402473
],
[
4.997375122908058,
8.229059754983831,
8.976591557131407
],
[
4.8838542004450725,
8.399896366107326,
3.674817913036879
],
[
1.752302284660502,
7.801739809921885,
5.488275208609282
],
[
1.6490627169130967,
7.9290313945600195,
0.2209462735845153
],
[
1.6816701903432512,
7.547852452555158,
7.69029572172181
],
[
1.775520640211037,
7.771066298620267,
2.460940100896196
],
[
6.255336804923459,
6.168909214390932,
6.441689091067221
],
[
3.74594400126488,
6.124787051500063,
6.3038336249749545
],
[
6.206097463599669,
6.0887200901279295,
1.2119626184552852
],
[
3.750001762409103,
6.0841093269245725,
1.2462682015822169
],
[
1.6580116823961644,
5.176635813950458,
9.699683152497926
],
[
1.732887717721877,
5.106630535832236,
4.478201822287028
],
[
4.933450236524876,
5.039837030096593,
8.269700787667375
],
[
4.946823723486231,
4.813807478975741,
3.082503063866125
],
[
1.6138508584862312,
4.232305651024258,
7.3820863661338745
],
[
1.6004773715248761,
4.006276099903406,
2.194888642332625
],
[
5.065860582721877,
3.9394825941677625,
5.986387607712972
],
[
4.990984547396164,
3.8694773160495406,
0.7649062775020743
],
[
2.8731245985996687,
2.95739303987207,
9.252626811544715
],
[
0.4170288974091029,
2.9620038030754263,
9.218321228417782
],
[
2.92236393992346,
2.877203915609067,
4.02290033893278
],
[
0.4129711362648801,
2.921326078499936,
4.160755805025046
],
[
5.108493505211037,
1.2750468313797316,
8.003649329103803
],
[
5.014643055343251,
1.4982606774448408,
2.7742937082781904
],
[
4.982035581913097,
1.1170817354399798,
10.243643156415486
],
[
5.085275149660502,
1.2443733200781146,
4.976314221390717
],
[
1.5508813354450728,
0.6462167638926725,
6.78977151696312
],
[
1.6644022579080582,
0.8170533750161678,
1.4879978728685948
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-5.85875005,
0,
0
],
[
0,
2.93510618,
2.56746364
],
[
0,
2.56746377,
0.43920924
]
] | -328.603896 | -356.863896 | [
[
0.00228091,
0.0067949,
0.02441435
],
[
0.02244024,
-0.00078988,
-0.02862254
],
[
-0.01415601,
-0.04475252,
-0.00145976
],
[
0.01219473,
-0.02221241,
0.01460965
],
[
-0.00951377,
-0.06417439,
-0.03562061
],
[
-0.00951377,
0.06417439,
0.03562061
],
[
-0.01415601,
0.04475252,
0.00145976
],
[
0.01219473,
0.02221241,
-0.01460965
],
[
0.02244024,
0.00078988,
0.02862254
],
[
0.00228091,
-0.0067949,
-0.02441435
],
[
0.02119214,
0.06365815,
-0.05297685
],
[
-0.16290885,
0.16885369,
0.2207717
],
[
-0.16290885,
-0.16885369,
-0.2207717
],
[
0.02119214,
-0.06365815,
0.05297685
],
[
0.02232002,
-0.09446481,
0.00933456
],
[
0.04053593,
0.11226658,
0.0335312
],
[
0.04053593,
-0.11226658,
-0.0335312
],
[
0.02232002,
0.09446481,
-0.00933456
],
[
0.03702466,
-0.534961,
-0.16366184
],
[
-0.00713455,
0.01236087,
0.08748983
],
[
-0.00713455,
-0.01236087,
-0.08748983
],
[
0.03702466,
0.534961,
0.16366184
],
[
-0.01498777,
0.01668676,
0.04156661
],
[
-0.03409993,
-0.22596112,
-0.10913093
],
[
-0.05469859,
0.09296162,
0.12189578
],
[
0.01430216,
-0.01147762,
0.04913571
],
[
0.00893954,
0.00563183,
-0.05560649
],
[
0.0335007,
0.06748003,
-0.13501344
],
[
-0.02344998,
-0.01727181,
-0.05360845
],
[
0.0570909,
0.01981927,
-0.06581437
],
[
0.11939069,
-0.1233005,
0.01155095
],
[
-0.07799853,
-0.01970953,
-0.03505076
],
[
0.01655891,
-0.10271811,
0.03730234
],
[
0.00074634,
-0.04467026,
0.07295589
],
[
-0.0315727,
0.08307901,
0.01015378
],
[
0.0220028,
0.03067903,
-0.0405169
],
[
0.0220028,
-0.03067903,
0.0405169
],
[
-0.0315727,
-0.08307901,
-0.01015378
],
[
0.00074634,
0.04467026,
-0.07295589
],
[
0.01655891,
0.10271811,
-0.03730234
],
[
0.11939069,
0.1233005,
-0.01155095
],
[
-0.07799853,
0.01970953,
0.03505076
],
[
-0.02344998,
0.01727181,
0.05360845
],
[
0.0570909,
-0.01981927,
0.06581437
],
[
0.0335007,
-0.06748003,
0.13501344
],
[
0.00893954,
-0.00563183,
0.05560649
],
[
0.01430216,
0.01147762,
-0.04913571
],
[
-0.05469859,
-0.09296162,
-0.12189578
],
[
-0.03409993,
0.22596112,
0.10913093
],
[
-0.01498777,
-0.01668676,
-0.04156661
]
] | pbe | true | 4 | agm005266099-pbe-2 | 2 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60902545,
0,
0
],
[
0,
9.05334552,
0.06428553
],
[
0,
0.13346267,
10.48989104
]
] | agm005266099 | [
[
4.964134317641989,
8.460229726982918,
6.5155772242502445
],
[
5.033930252711804,
8.258191516661489,
1.3376834355454401
],
[
6.571587105262621,
6.718323978453077,
9.266203225921632
],
[
3.317368403034577,
6.737409196031623,
9.325667670220506
],
[
3.414205496184339,
6.72743353733986,
3.883537379986294
],
[
0.10969277118433901,
2.4593746526601405,
6.670639190013706
],
[
3.2670743802626214,
2.4684842115469228,
1.2879733440783683
],
[
0.0128556780345765,
2.449398993968378,
1.228508899779494
],
[
1.7294175277118038,
0.9286166733385129,
9.21649313445456
],
[
1.659621592641989,
0.7265784630170816,
4.0385993457497555
],
[
1.6210233639381355,
5.945592672016188,
6.328411097888334
],
[
1.6032354363004784,
5.955643306507635,
1.334042757694775
],
[
4.9077481613004785,
3.231164883492365,
9.220133812305225
],
[
4.925536088938135,
3.241215517983812,
4.225765472111666
],
[
4.953112710260042,
5.380167575431293,
6.765067399411721
],
[
4.941219570692003,
5.2481067869476465,
1.5762610497590057
],
[
1.6367068456920035,
3.9387014030523533,
8.977915520240995
],
[
1.648599985260042,
3.8066406145687077,
3.789109170588279
],
[
1.6366778981605326,
8.441013052553371,
6.750029346076904
],
[
1.68969120445389,
8.607996532624657,
1.4507676615424518
],
[
4.99420392945389,
0.5788116573753429,
9.103408908457547
],
[
4.941190623160532,
0.7457951374466285,
3.8041472239230965
],
[
4.951070257034974,
8.336600820315429,
9.091735621214074
],
[
4.824430622791745,
8.553779873361707,
3.6832667414424742
],
[
1.700467616991642,
7.912027145081899,
5.551959684418302
],
[
1.628513042029348,
8.01066691829075,
0.2855254876134956
],
[
1.6875176942541485,
7.5706197992649535,
7.742553014675892
],
[
1.773704607252254,
7.885678464551927,
2.5231301581407823
],
[
6.2112038208605895,
6.250770590523812,
6.453908239301693
],
[
3.7224006111204457,
6.215264254446875,
6.294048593827667
],
[
6.1589904049174455,
6.1531060597082545,
1.2570762263265332
],
[
3.6961260339024435,
6.1420292985895335,
1.2978459238122977
],
[
1.6348990128704106,
5.22636482057939,
9.815869919945117
],
[
1.717383946352953,
5.167294035377306,
4.534532968996251
],
[
4.874509125243775,
5.135686053516326,
8.294337322813114
],
[
4.910738943587367,
4.844553127210219,
3.0971821119772294
],
[
1.606226218587367,
4.342255062789781,
7.45699445802277
],
[
1.5699964002437754,
4.0511221364836745,
2.259839247186887
],
[
5.021896671352953,
4.019514154622695,
6.019643601003749
],
[
4.93941173787041,
3.9604433694206107,
0.7383066500548828
],
[
2.8544776799174456,
3.0337021302917453,
9.297100343673467
],
[
0.391613308902444,
3.0447788914104676,
9.2563306461877
],
[
2.906691095860589,
2.936037599476188,
4.100268330698306
],
[
0.41788788612044603,
2.9715439355531257,
4.260127976172333
],
[
5.078217332252254,
1.3011297254480736,
8.031046411859217
],
[
4.9920304192541485,
1.6161883907350467,
2.811623555324109
],
[
4.933025767029348,
1.1761412717092492,
10.268651082386505
],
[
5.004980341991642,
1.2747810449181018,
5.0022168855816975
],
[
1.519917897791745,
0.6330283166382948,
6.870909828557526
],
[
1.646557532034974,
0.8502073696845714,
1.4624409487859265
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.5124905,
0,
0
],
[
0,
-0.06269788,
0.7695604
],
[
0,
0.76956061,
0.41573037
]
] | -328.700808 | -356.960808 | [
[
0.00521505,
-0.00286917,
0.00638133
],
[
0.00767642,
0.00909353,
-0.03100807
],
[
-0.00906837,
-0.00342592,
-0.00942595
],
[
0.00850931,
-0.00685895,
0.00159899
],
[
0.01279663,
0.02018273,
0.00447428
],
[
0.01279663,
-0.02018273,
-0.00447428
],
[
-0.00906837,
0.00342592,
0.00942595
],
[
0.00850931,
0.00685895,
-0.00159899
],
[
0.00767642,
-0.00909353,
0.03100807
],
[
0.00521505,
0.00286917,
-0.00638133
],
[
-0.0401211,
-0.03894672,
-0.0112918
],
[
-0.06016695,
0.01548736,
-0.02543726
],
[
-0.06016695,
-0.01548736,
0.02543726
],
[
-0.0401211,
0.03894672,
0.0112918
],
[
-0.00580529,
0.00908306,
-0.0256589
],
[
-0.03342684,
-0.04100186,
-0.04189388
],
[
-0.03342684,
0.04100186,
0.04189388
],
[
-0.00580529,
-0.00908306,
0.0256589
],
[
0.00112088,
-0.08212901,
-0.01119415
],
[
-0.05323916,
0.05628773,
-0.00891926
],
[
-0.05323916,
-0.05628773,
0.00891926
],
[
0.00112088,
0.08212901,
0.01119415
],
[
0.02135631,
0.01136966,
0.00485579
],
[
-0.02894778,
-0.09546448,
-0.07012136
],
[
0.01788796,
0.03026412,
0.03217708
],
[
0.020539,
-0.04621077,
0.00150927
],
[
0.01111248,
-0.0097755,
0.03287857
],
[
0.00884931,
-0.02294438,
-0.01948806
],
[
-0.03689756,
-0.02063437,
0.0353159
],
[
0.01508441,
0.0110446,
0.00387657
],
[
-0.01841842,
-0.01934097,
0.02086687
],
[
0.05391194,
0.06262778,
0.03001975
],
[
0.03146288,
0.03254259,
0.03769518
],
[
0.03871147,
0.04754183,
-0.03497813
],
[
-0.00010357,
0.05329814,
-0.06201688
],
[
0.03196097,
0.03431371,
-0.01353205
],
[
0.03196097,
-0.03431371,
0.01353205
],
[
-0.00010357,
-0.05329814,
0.06201688
],
[
0.03871147,
-0.04754183,
0.03497813
],
[
0.03146288,
-0.03254259,
-0.03769518
],
[
-0.01841842,
0.01934097,
-0.02086687
],
[
0.05391194,
-0.06262778,
-0.03001975
],
[
-0.03689756,
0.02063437,
-0.0353159
],
[
0.01508441,
-0.0110446,
-0.00387657
],
[
0.00884931,
0.02294438,
0.01948806
],
[
0.01111248,
0.0097755,
-0.03287857
],
[
0.020539,
0.04621077,
-0.00150927
],
[
0.01788796,
-0.03026412,
-0.03217708
],
[
-0.02894778,
0.09546448,
0.07012136
],
[
0.02135631,
-0.01136966,
-0.00485579
]
] | pbe | true | 4 | agm005266099-pbe-20 | 20 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.60960944,
0,
0
],
[
0,
9.05265696,
0.06481352
],
[
0,
0.13406032,
10.49044855
]
] | agm005266099 | [
[
4.964695899687709,
8.460033677288296,
6.516643083212147
],
[
5.034692192426064,
8.257592085005143,
1.337932706248259
],
[
6.572014179793563,
6.717791016732869,
9.267019023356976
],
[
3.317611697539227,
6.736973148652801,
9.327059417551677
],
[
3.4152225419413362,
6.727355416291194,
3.883790730864445
],
[
0.110417821941336,
2.4593618637088066,
6.671471339135556
],
[
3.267209459793563,
2.4689262632671314,
1.2882430466430232
],
[
0.0128069775392272,
2.4497441313472,
1.2282026524483223
],
[
1.7298874724260638,
0.9291251949948577,
9.217329363751741
],
[
1.6598911796877087,
0.7266836027117041,
4.038618986787854
],
[
1.621031699483683,
5.945761327628446,
6.3290423580177215
],
[
1.6029294333416,
5.955442766048936,
1.3345972088718607
],
[
4.9077341533416,
3.231274513951064,
9.220664861128139
],
[
4.925836419483683,
3.2409559523715536,
4.226219711982277
],
[
4.9536714677183555,
5.380200341505538,
6.765119100402276
],
[
4.941608666105977,
5.247891426194677,
1.5764437001416345
],
[
1.6368039461059776,
3.9388258538053234,
8.978818369858365
],
[
1.6488667477183552,
3.806516938494463,
3.790142969597724
],
[
1.6366430021161136,
8.4405635569945,
6.751487008423516
],
[
1.6899202216798943,
8.607681261974639,
1.4513574756666343
],
[
4.994724941679894,
0.5790360180253616,
9.103904594333367
],
[
4.941447722116114,
0.7461537230055009,
3.803775061576484
],
[
4.951517726482331,
8.336178135922951,
9.0932172375016
],
[
4.824450628842107,
8.554358167498805,
3.683089813884988
],
[
1.7002750341168815,
7.911721327427482,
5.55283779677005
],
[
1.6285354568887263,
8.010242846961145,
0.2860930506239578
],
[
1.6880113664736225,
7.569127764444275,
7.742998592895789
],
[
1.7738976229783983,
7.885721896699776,
2.5236003120297292
],
[
6.2117863012596155,
6.250702345424215,
6.453935537951962
],
[
3.7229108994211004,
6.215203918325002,
6.293702204326707
],
[
6.159408385156242,
6.152797515400218,
1.2573682926895808
],
[
3.69665872045512,
6.141682002231549,
1.298560442484827
],
[
1.6349607243214448,
5.225794656069333,
9.817632176101469
],
[
1.7176867282646735,
5.167562935781077,
4.535232999743102
],
[
4.874619547374539,
5.135739072335199,
8.295115325211333
],
[
4.9112667252029025,
4.84388964756442,
3.0971509103361217
],
[
1.6064620052029024,
4.342827632435579,
7.458111159663878
],
[
1.5698148273745391,
4.0509782076648015,
2.260146744788666
],
[
5.022491448264673,
4.019154344218924,
6.020029070256896
],
[
4.939765444321445,
3.9609226239306676,
0.7376298938985307
],
[
2.8546036651562416,
3.033919764599782,
9.297893777310419
],
[
0.39185400045512,
3.045035277768451,
9.256701627515174
],
[
2.906981581259616,
2.9360149345757858,
4.101326532048039
],
[
0.41810617942110084,
2.9715133616749987,
4.261559865673292
],
[
5.078702342978398,
1.3009953833002241,
8.031661757970271
],
[
4.992816086473622,
1.6175895155557247,
2.8122634771042105
],
[
4.933340176888726,
1.1764744330388546,
10.269169019376044
],
[
5.005079754116881,
1.2749959525725183,
5.00242427322995
],
[
1.5196459088421073,
0.6323591125011951,
6.872172256115012
],
[
1.646713006482331,
0.8505391440770497,
1.462044832498401
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.50693171,
0,
0
],
[
0,
0.32718728,
0.77457262
],
[
0,
0.77457281,
0.2819323
]
] | -328.700898 | -356.960898 | [
[
0.00481087,
-0.00279734,
0.00641048
],
[
0.00765597,
0.00865654,
-0.03263053
],
[
-0.00895308,
-0.00418766,
-0.00890945
],
[
0.00876658,
-0.00740653,
0.00154764
],
[
0.0110782,
0.01847233,
0.00497674
],
[
0.0110782,
-0.01847233,
-0.00497674
],
[
-0.00895308,
0.00418766,
0.00890945
],
[
0.00876658,
0.00740653,
-0.00154764
],
[
0.00765597,
-0.00865654,
0.03263053
],
[
0.00481087,
0.00279734,
-0.00641048
],
[
-0.03661182,
-0.04173622,
-0.01416883
],
[
-0.05642824,
0.01447382,
-0.02503015
],
[
-0.05642824,
-0.01447382,
0.02503015
],
[
-0.03661182,
0.04173622,
0.01416883
],
[
-0.0137989,
0.00067611,
-0.00755106
],
[
-0.02957654,
-0.04343738,
-0.04233015
],
[
-0.02957654,
0.04343738,
0.04233015
],
[
-0.0137989,
-0.00067611,
0.00755106
],
[
0.00604462,
-0.12692466,
-0.03774645
],
[
-0.05611412,
0.06099481,
-0.02252943
],
[
-0.05611412,
-0.06099481,
0.02252943
],
[
0.00604462,
0.12692466,
0.03774645
],
[
0.02196715,
0.00652536,
0.0023607
],
[
-0.03206518,
-0.13530825,
-0.07920236
],
[
0.01750719,
0.03923007,
0.04051507
],
[
0.02146546,
-0.04888501,
0.0022664
],
[
0.01015776,
-0.00688123,
0.04447614
],
[
0.01047492,
-0.03150568,
-0.00843699
],
[
-0.03989718,
-0.02153771,
0.03789009
],
[
0.02109871,
0.00843257,
0.00742111
],
[
-0.01556577,
-0.01582118,
0.02186375
],
[
0.04258306,
0.06986846,
0.02868259
],
[
0.03130337,
0.04018436,
0.0365983
],
[
0.03874001,
0.03934286,
-0.04095971
],
[
0.00289899,
0.05893583,
-0.08863952
],
[
0.03245797,
0.03362084,
-0.01129521
],
[
0.03245797,
-0.03362084,
0.01129521
],
[
0.00289899,
-0.05893583,
0.08863952
],
[
0.03874001,
-0.03934286,
0.04095971
],
[
0.03130337,
-0.04018436,
-0.0365983
],
[
-0.01556577,
0.01582118,
-0.02186375
],
[
0.04258306,
-0.06986846,
-0.02868259
],
[
-0.03989718,
0.02153771,
-0.03789009
],
[
0.02109871,
-0.00843257,
-0.00742111
],
[
0.01047492,
0.03150568,
0.00843699
],
[
0.01015776,
0.00688123,
-0.04447614
],
[
0.02146546,
0.04888501,
-0.0022664
],
[
0.01750719,
-0.03923007,
-0.04051507
],
[
-0.03206518,
0.13530825,
0.07920236
],
[
0.02196715,
-0.00652536,
-0.0023607
]
] | pbe | true | 4 | agm005266099-pbe-21 | 21 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61236003,
0,
0
],
[
0,
9.05047773,
0.06790784
],
[
0,
0.13759518,
10.49305392
]
] | agm005266099 | [
[
4.967327050949354,
8.460419408608367,
6.522132971962748
],
[
5.038152568219487,
8.25603241388292,
1.33928518567884
],
[
6.5739859259254985,
6.71709519152308,
9.271163941579713
],
[
3.318971493230834,
6.736595260843476,
9.33362163645093
],
[
3.419602752324994,
6.728208907535729,
3.885819327298723
],
[
0.1134227373249942,
2.4598640024642715,
6.675142432701278
],
[
3.2678059109254978,
2.470977718476921,
1.2897978184202863
],
[
0.012791478230834399,
2.4514776491565247,
1.2273401235490689
],
[
1.7319725532194867,
0.9320404961170814,
9.22167657432116
],
[
1.6611470359493545,
0.7276535013916348,
4.038828788037253
],
[
1.620476988225236,
5.9466404253294884,
6.332160901720123
],
[
1.6007826028646834,
5.955410354128396,
1.3369962470240975
],
[
4.906962617864684,
3.232662555871605,
9.223965512975902
],
[
4.926657003225236,
3.241432484670512,
4.228800858279876
],
[
4.955928929224041,
5.38140536040053,
6.766096112420684
],
[
4.942908134347367,
5.246670119075671,
1.5770077823807902
],
[
1.6367281193473668,
3.941402790924329,
8.983953977619208
],
[
1.6497489142240416,
3.806667549599471,
3.794865647579315
],
[
1.636752849573879,
8.437593767746913,
6.757627407684517
],
[
1.6898381983667248,
8.608258812945515,
1.4542593817246958
],
[
4.996018213366725,
0.5798140970544858,
9.106702378275303
],
[
4.942932864573878,
0.7504791422530889,
3.803334352315483
],
[
4.9540436792558875,
8.336174333953062,
9.100318298878914
],
[
4.82427664265594,
8.554806455311482,
3.682038432594206
],
[
1.700008206463666,
7.912362070956873,
5.558164372579484
],
[
1.6291644390798505,
8.008101892299187,
0.2892695431453024
],
[
1.6902328901369155,
7.564566220101209,
7.746795215924517
],
[
1.7749784832478026,
7.885968263598156,
2.5262777274379826
],
[
6.2137248466582085,
6.251095338678555,
6.455790667635693
],
[
3.725565842093536,
6.216188000565793,
6.293521445599846
],
[
6.161184951444237,
6.151763284399583,
1.2596925983883456
],
[
3.699815328428707,
6.1421689956795875,
1.302638527925808
],
[
1.6359322556941558,
5.225810331845248,
9.826139283434443
],
[
1.7197338682871603,
5.1701511702266325,
4.537926218609847
],
[
4.87547608024463,
5.138321787048286,
8.29733857919837
],
[
4.91430154401478,
4.842606289290688,
3.0975154114696974
],
[
1.6081215290147797,
4.3454666207093124,
7.463446348530303
],
[
1.5692960652446304,
4.049751122951715,
2.2636231808016305
],
[
5.02591388328716,
4.017921739773368,
6.0230355413901515
],
[
4.942112270694156,
3.962262578154753,
0.7348224765655569
],
[
2.855004936444238,
3.0363096256004183,
9.301269161611653
],
[
0.3936353134287069,
3.045903914320414,
9.258323232074192
],
[
2.907544831658209,
2.9369775713214454,
4.105171092364307
],
[
0.41938582709353595,
2.9718849094342086,
4.267440314400154
],
[
5.081158498247802,
1.3021046464018449,
8.034684032562017
],
[
4.996412905136916,
1.623506689898792,
2.8141665440754817
],
[
4.93534445407985,
1.1799710177008147,
10.271692216854698
],
[
5.006188221463665,
1.2757108390431282,
5.002797387420515
],
[
1.5180966276559407,
0.6332664546885195,
6.8789233274057935
],
[
1.6478636642558881,
0.8518985760469381,
1.4606434611210848
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.60913405,
0,
0
],
[
0,
-0.05383882,
0.29603668
],
[
0,
0.29603663,
0.0383829
]
] | -328.704034 | -356.964034 | [
[
0.00355927,
-0.00084122,
0.00369505
],
[
0.00576653,
0.00495948,
-0.02969528
],
[
-0.00789899,
-0.00567541,
-0.00607108
],
[
0.01091244,
-0.0072818,
0.00084564
],
[
0.00588445,
0.01336066,
0.00234514
],
[
0.00588445,
-0.01336066,
-0.00234514
],
[
-0.00789899,
0.00567541,
0.00607108
],
[
0.01091244,
0.0072818,
-0.00084564
],
[
0.00576653,
-0.00495948,
0.02969528
],
[
0.00355927,
0.00084122,
-0.00369505
],
[
-0.0200238,
-0.06497513,
-0.02248395
],
[
-0.03306429,
0.01428399,
-0.00996042
],
[
-0.03306429,
-0.01428399,
0.00996042
],
[
-0.0200238,
0.06497513,
0.02248395
],
[
-0.0463538,
-0.04667699,
0.02762852
],
[
0.00672048,
-0.01496297,
-0.0285084
],
[
0.00672048,
0.01496297,
0.0285084
],
[
-0.0463538,
0.04667699,
-0.02762852
],
[
-0.00359346,
0.02848735,
-0.01798139
],
[
-0.02925725,
-0.02964441,
-0.04154573
],
[
-0.02925725,
0.02964441,
0.04154573
],
[
-0.00359346,
-0.02848735,
0.01798139
],
[
0.01157352,
-0.04757472,
0.00262415
],
[
-0.01561902,
-0.0010412,
-0.05899169
],
[
0.01499009,
0.04236759,
0.02526705
],
[
0.01350234,
-0.02676791,
0.0138815
],
[
0.00517815,
-0.01099017,
0.06560663
],
[
0.00081955,
-0.02642127,
0.0002701
],
[
-0.01180067,
-0.0073152,
0.02979947
],
[
0.02105779,
0.00165149,
0.00557833
],
[
-0.00608687,
-0.01470992,
0.01418686
],
[
-0.0143557,
0.07351594,
0.01172205
],
[
0.02015565,
0.05436454,
0.0231054
],
[
0.03201345,
-0.00367366,
-0.05650147
],
[
0.00809888,
0.05335596,
-0.11786213
],
[
0.02782124,
0.00839616,
-0.00232017
],
[
0.02782124,
-0.00839616,
0.00232017
],
[
0.00809888,
-0.05335596,
0.11786213
],
[
0.03201345,
0.00367366,
0.05650147
],
[
0.02015565,
-0.05436454,
-0.0231054
],
[
-0.00608687,
0.01470992,
-0.01418686
],
[
-0.0143557,
-0.07351594,
-0.01172205
],
[
-0.01180067,
0.0073152,
-0.02979947
],
[
0.02105779,
-0.00165149,
-0.00557833
],
[
0.00081955,
0.02642127,
-0.0002701
],
[
0.00517815,
0.01099017,
-0.06560663
],
[
0.01350234,
0.02676791,
-0.0138815
],
[
0.01499009,
-0.04236759,
-0.02526705
],
[
-0.01561902,
0.0010412,
0.05899169
],
[
0.01157352,
0.04757472,
-0.00262415
]
] | pbe | true | 4 | agm005266099-pbe-22 | 22 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61444975,
0,
0
],
[
0,
9.0488221,
0.0702587
],
[
0,
0.14028072,
10.49503331
]
] | agm005266099 | [
[
4.969326165020155,
8.46071262238458,
6.526303871335175
],
[
5.040781867235913,
8.254847150773534,
1.3403125584648419
],
[
6.575483761944761,
6.716566774321118,
9.274312378925668
],
[
3.320004587217478,
6.736308821201553,
9.338606959222856
],
[
3.422931312187755,
6.728856911161795,
3.8873606925659936
],
[
0.11570643718775502,
2.4602459088382065,
6.677931317434007
],
[
3.26825888694476,
2.4725360456788827,
1.2909796310743327
],
[
0.012779712217477502,
2.4527939987984477,
1.2266850507771456
],
[
1.7335569922359126,
0.9342556692264666,
9.224979451535159
],
[
1.662101290020155,
0.7283901976154209,
4.038988138664825
],
[
1.62005521729433,
5.947308204172105,
6.334530064668022
],
[
1.5991508441599327,
5.955385537182303,
1.338819090816284
],
[
4.906375719159932,
3.2337172828176985,
9.226472919183715
],
[
4.92728009229433,
3.2417946158278963,
4.230761945331978
],
[
4.95764412073869,
5.3823203546347775,
6.766837946946068
],
[
4.943895127054848,
5.2457418660262025,
1.5774360497714761
],
[
1.6366702520548475,
3.943360953973798,
8.987855960228524
],
[
1.6504192457386901,
3.8067824653652225,
3.798454063053932
],
[
1.636836208599075,
8.435338325800243,
6.762292166338141
],
[
1.6897756847626726,
8.608697192012244,
1.4564643738888403
],
[
4.9970005597626725,
0.5804056279877576,
9.10882763611116
],
[
4.944061083599075,
0.7537644941997574,
3.80299984366186
],
[
4.955962793756738,
8.336172027356556,
9.105713374302471
],
[
4.824143953844968,
8.555146016557492,
3.6812392693065954
],
[
1.6998052410630953,
7.912848932156883,
5.5622114693115225
],
[
1.62964220076198,
8.006475386006386,
0.29168285444890407
],
[
1.69192094925009,
7.5611012049702255,
7.749678465231254
],
[
1.7757997786973028,
7.886155106702354,
2.528312002575901
],
[
6.215197462131155,
6.251393611763007,
6.457199768080171
],
[
3.7275831444316228,
6.216934888087368,
6.293383677894112
],
[
6.162534536111606,
6.150977565718134,
1.26145854603297
],
[
3.7022138854269797,
6.1425390825715125,
1.3057372858929146
],
[
1.63667045048834,
5.225823451916855,
9.832602677316919
],
[
1.7212894368625777,
5.172117163619714,
4.539972760842359
],
[
4.87612658370773,
5.140283567069669,
8.299027649345119
],
[
4.916607479189213,
4.841631053395868,
3.0977917571510485
],
[
1.6093826041892125,
4.347471766604133,
7.467500252848952
],
[
1.5689017087077302,
4.048819252930331,
2.26626436065488
],
[
5.028514311862578,
4.016985656380287,
6.025319249157643
],
[
4.943895325488341,
3.9632793680831453,
0.7326893326830809
],
[
2.855309661111605,
3.038125254281867,
9.303833463967031
],
[
0.39498901042698,
3.0465637374284884,
9.259554724107085
],
[
2.9079725871311553,
2.9377092082369947,
4.10809224191983
],
[
0.4203582694316226,
2.9721679319126317,
4.271908332105888
],
[
5.0830246536973025,
1.3029477132976468,
8.036980007424098
],
[
4.99914582425009,
1.6280016150297745,
2.815613544768746
],
[
4.93686707576198,
1.1826274339936138,
10.273609155551094
],
[
5.0070301160630954,
1.2762538878431189,
5.003080540688478
],
[
1.5169190788449676,
0.6339568034425083,
6.884052740693404
],
[
1.6487379187567377,
0.8529307926434456,
1.4595786356975293
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.67434957,
0,
0
],
[
0,
-0.32800571,
-0.06935368
],
[
0,
-0.06935381,
-0.14767324
]
] | -328.704786 | -356.964786 | [
[
0.00252647,
0.0006396,
0.00175049
],
[
0.00413727,
0.00232622,
-0.02740921
],
[
-0.00719587,
-0.00646043,
-0.00410996
],
[
0.01231748,
-0.00700544,
0.00018447
],
[
0.00154906,
0.00931497,
0.00066375
],
[
0.00154906,
-0.00931497,
-0.00066375
],
[
-0.00719587,
0.00646043,
0.00410996
],
[
0.01231748,
0.00700544,
-0.00018447
],
[
0.00413727,
-0.00232622,
0.02740921
],
[
0.00252647,
-0.0006396,
-0.00175049
],
[
-0.00670291,
-0.08273711,
-0.02892877
],
[
-0.01353169,
0.01483819,
-0.00007444
],
[
-0.01353169,
-0.01483819,
0.00007444
],
[
-0.00670291,
0.08273711,
0.02892877
],
[
-0.07127014,
-0.08272059,
0.05472649
],
[
0.03438216,
0.0057209,
-0.01743447
],
[
0.03438216,
-0.0057209,
0.01743447
],
[
-0.07127014,
0.08272059,
-0.05472649
],
[
-0.01107432,
0.1452656,
-0.00293891
],
[
-0.00889846,
-0.09922421,
-0.05619095
],
[
-0.00889846,
0.09922421,
0.05619095
],
[
-0.01107432,
-0.1452656,
0.00293891
],
[
0.00363932,
-0.08903195,
0.00267784
],
[
-0.003193,
0.09958105,
-0.04336856
],
[
0.01286302,
0.04497662,
0.01407391
],
[
0.00709808,
-0.00967075,
0.02274696
],
[
0.00134598,
-0.01381324,
0.08156216
],
[
-0.00704285,
-0.02246273,
0.00741712
],
[
0.00961674,
0.00357654,
0.02357927
],
[
0.02108893,
-0.00351164,
0.00429195
],
[
0.00158204,
-0.0134054,
0.00804412
],
[
-0.0579678,
0.0760591,
-0.00094906
],
[
0.01144097,
0.06459583,
0.01281653
],
[
0.02681954,
-0.03626208,
-0.06796539
],
[
0.01230887,
0.04969782,
-0.14038292
],
[
0.02416113,
-0.01042707,
0.00402057
],
[
0.02416113,
0.01042707,
-0.00402057
],
[
0.01230887,
-0.04969782,
0.14038292
],
[
0.02681954,
0.03626208,
0.06796539
],
[
0.01144097,
-0.06459583,
-0.01281653
],
[
0.00158204,
0.0134054,
-0.00804412
],
[
-0.0579678,
-0.0760591,
0.00094906
],
[
0.00961674,
-0.00357654,
-0.02357927
],
[
0.02108893,
0.00351164,
-0.00429195
],
[
-0.00704285,
0.02246273,
-0.00741712
],
[
0.00134598,
0.01381324,
-0.08156216
],
[
0.00709808,
0.00967075,
-0.02274696
],
[
0.01286302,
-0.04497662,
-0.01407391
],
[
-0.003193,
-0.09958105,
0.04336856
],
[
0.00363932,
0.08903195,
-0.00267784
]
] | pbe | true | 4 | agm005266099-pbe-23 | 23 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61729858,
0,
0
],
[
0,
9.04663207,
0.07282332
],
[
0,
0.14320539,
10.49708003
]
] | agm005266099 | [
[
4.971984379611457,
8.460688779540096,
6.530834014658116
],
[
5.0441757322969805,
8.253236816175948,
1.340983146588279
],
[
6.577561834373071,
6.715562042041007,
9.277579116302553
],
[
3.3215941818281673,
6.7355668940609625,
9.343994956897706
],
[
3.426949185115135,
6.729439366717175,
3.8889824791720877
],
[
0.1182998951151346,
2.4603980932828247,
6.680920870827912
],
[
3.2689125443730718,
2.4742754179589914,
1.2923242336974472
],
[
0.012944891828167599,
2.454270565939037,
1.2259083931022927
],
[
1.7355264422969812,
0.936600643824053,
9.228920203411722
],
[
1.663335089611457,
0.7291486804599046,
4.0390693353418845
],
[
1.619608973189604,
5.946598096033267,
6.336619972484963
],
[
1.5972470699252241,
5.955341722533269,
1.3407941871243856
],
[
4.905896359925224,
3.2344957374667302,
9.229109162875615
],
[
4.928258263189604,
3.243239363966732,
4.233283377515037
],
[
4.958920045543921,
5.381904796103924,
6.768304160002026
],
[
4.945874570777336,
5.244577699163584,
1.5775979969951834
],
[
1.6372252807773366,
3.9452597608364153,
8.992305353004816
],
[
1.6502707555439202,
3.8079326638960755,
3.8015991899979733
],
[
1.636895011405209,
8.434537286901833,
6.767304666593046
],
[
1.6897062155665015,
8.60743234442213,
1.4580371654297668
],
[
4.998355505566502,
0.5824051155778706,
9.111866184570232
],
[
4.945544301405209,
0.7553001730981677,
3.802598683406954
],
[
4.958546234347136,
8.334511233446774,
9.11158781876181
],
[
4.824316714879325,
8.556614954828515,
3.6795912324360747
],
[
1.6998922232706952,
7.913708232907993,
5.566800492257084
],
[
1.630404764957945,
8.004215779509236,
0.2946495657578422
],
[
1.6939633884349588,
7.556679013540925,
7.753898772465654
],
[
1.776755256407728,
7.885731387809218,
2.530597257338512
],
[
6.217461878765589,
6.251498954199034,
6.4589643986871055
],
[
3.7304344456835126,
6.217443261275839,
6.293138522279247
],
[
6.164541224485784,
6.149667417474387,
1.263485874519756
],
[
3.704352495676414,
6.143812807376148,
1.3091303515072017
],
[
1.6377882143675375,
5.226500128097123,
9.839834449883206
],
[
1.7235523081704995,
5.173573791830393,
4.54117495152982
],
[
4.87740531619709,
5.142943913759243,
8.298724768137356
],
[
4.919917489194443,
4.84018471655963,
3.098070283059533
],
[
1.6112681991944429,
4.349652743440368,
7.471833066940466
],
[
1.568756026197091,
4.0468935462407565,
2.271178581862643
],
[
5.0322015981704995,
4.016263668169607,
6.02872839847018
],
[
4.9464375043675375,
3.963337331902876,
0.7300689001167922
],
[
2.855891934485783,
3.040170042525612,
9.306417475480243
],
[
0.395703205676414,
3.0460246526238524,
9.260772998492799
],
[
2.9088125887655893,
2.9383385058009655,
4.110938951312894
],
[
0.4217851556835124,
2.9723941987241607,
4.2767648277207515
],
[
5.085404546407728,
1.3041060721907811,
8.039306092661487
],
[
5.002612678434959,
1.6331584464590752,
2.8160045775343465
],
[
4.939054054957945,
1.1856216804907624,
10.275253784242159
],
[
5.008541513270695,
1.2761292270920055,
5.003102857742915
],
[
1.515667424879325,
0.6332225051714837,
6.890312117563925
],
[
1.649896944347136,
0.8553262265532241,
1.4583155312381881
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.27984231,
0,
0
],
[
0,
-0.63783224,
-0.10923927
],
[
0,
-0.10923917,
0.30916232
]
] | -328.707645 | -356.967645 | [
[
0.00204062,
-0.00282918,
0.00519329
],
[
0.00207801,
0.0017865,
-0.02687487
],
[
-0.00563358,
-0.00599994,
-0.0098047
],
[
0.01359694,
-0.00426904,
-0.0047423
],
[
-0.00177337,
0.00469244,
0.00066291
],
[
-0.00177337,
-0.00469244,
-0.00066291
],
[
-0.00563358,
0.00599994,
0.0098047
],
[
0.01359694,
0.00426904,
0.0047423
],
[
0.00207801,
-0.0017865,
0.02687487
],
[
0.00204062,
0.00282918,
-0.00519329
],
[
-0.00270296,
-0.05891013,
-0.02572018
],
[
0.00974347,
0.00349073,
0.01603094
],
[
0.00974347,
-0.00349073,
-0.01603094
],
[
-0.00270296,
0.05891013,
0.02572018
],
[
-0.034319,
-0.0190357,
-0.00342636
],
[
0.00755678,
0.01844782,
-0.00378462
],
[
0.00755678,
-0.01844782,
0.00378462
],
[
-0.034319,
0.0190357,
0.00342636
],
[
0.00172832,
0.04051336,
0.04361583
],
[
0.01678088,
-0.03916041,
-0.01003462
],
[
0.01678088,
0.03916041,
0.01003462
],
[
0.00172832,
-0.04051336,
-0.04361583
],
[
-0.0026877,
-0.01832213,
0.01451856
],
[
-0.00673628,
0.03937137,
-0.04618508
],
[
0.01089738,
0.04965247,
0.00581696
],
[
-0.00456895,
-0.01002006,
-0.00318501
],
[
-0.00471683,
0.0240894,
0.03796188
],
[
-0.01861627,
-0.01543441,
0.00199603
],
[
0.00540705,
-0.01049492,
0.01956577
],
[
0.00629973,
-0.0125816,
-0.00399921
],
[
0.017696,
-0.00485805,
-0.00389806
],
[
-0.05311462,
0.04227282,
-0.0074461
],
[
-0.00066886,
0.04036083,
-0.01163122
],
[
0.01814297,
-0.02139296,
-0.05342835
],
[
0.0034171,
0.01117219,
-0.04701837
],
[
0.02015319,
-0.01473711,
-0.00999595
],
[
0.02015319,
0.01473711,
0.00999595
],
[
0.0034171,
-0.01117219,
0.04701837
],
[
0.01814297,
0.02139296,
0.05342835
],
[
-0.00066886,
-0.04036083,
0.01163122
],
[
0.017696,
0.00485805,
0.00389806
],
[
-0.05311462,
-0.04227282,
0.0074461
],
[
0.00540705,
0.01049492,
-0.01956577
],
[
0.00629973,
0.0125816,
0.00399921
],
[
-0.01861627,
0.01543441,
-0.00199603
],
[
-0.00471683,
-0.0240894,
-0.03796188
],
[
-0.00456895,
0.01002006,
0.00318501
],
[
0.01089738,
-0.04965247,
-0.00581696
],
[
-0.00673628,
-0.03937137,
0.04618508
],
[
-0.0026877,
0.01832213,
-0.01451856
]
] | pbe | true | 4 | agm005266099-pbe-24 | 24 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.6192928,
0,
0
],
[
0,
9.04509903,
0.07461858
],
[
0,
0.14525268,
10.49851275
]
] | agm005266099 | [
[
4.973845232514848,
8.460672287945105,
6.534005220963893
],
[
5.046551743208832,
8.252109329089748,
1.3414525078680855
],
[
6.57901638909984,
6.714858908896165,
9.27986547548183
],
[
3.3227069266236797,
6.735048019204923,
9.347766474351074
],
[
3.429762271515424,
6.729846852281923,
3.890117916321637
],
[
0.120115871515424,
2.460504857718077,
6.683013413678363
],
[
3.26936998909984,
2.475492801103834,
1.2932658545181686
],
[
0.013060526623680001,
2.455303690795077,
1.2253648556489267
],
[
1.7369053432088322,
0.9382423809102506,
9.231678822131915
],
[
1.664198832514848,
0.7296794220548948,
4.039126109036107
],
[
1.619296330262624,
5.946100959920156,
6.338082632792679
],
[
1.59591381083248,
5.955310978055351,
1.3421768792087347
],
[
4.90556021083248,
3.2350407319446477,
9.230954450791264
],
[
4.928942730262624,
3.2442507500798423,
4.235048697207321
],
[
4.959813059901056,
5.381613907130667,
6.769330174788866
],
[
4.94726010064928,
5.243762602241143,
1.5777112059351146
],
[
1.6376137006492801,
3.9465891077588555,
8.995420124064886
],
[
1.650166659901056,
3.808737802869332,
3.8038011552111337
],
[
1.6369360174524161,
8.433976804555849,
6.770813514496124
],
[
1.689657426938784,
8.60654670326756,
1.4591380551040638
],
[
4.999303826938784,
0.5838050067324407,
9.113993274895936
],
[
4.946582417452417,
0.7563749054441486,
3.8023178155038746
],
[
4.960354782823808,
8.333349084770383,
9.115699829814673
],
[
4.824437335536224,
8.557642253699065,
3.678437420541062
],
[
1.6999530087669759,
7.9143096574877525,
5.570013164941746
],
[
1.6309386072109762,
8.002634043394627,
0.2967262088134545
],
[
1.6953933751146242,
7.553584083557286,
7.756852382497014
],
[
1.7774240864184,
7.885434582339933,
2.532197090437693
],
[
6.2190469347512325,
6.2515725726047116,
6.460199504365053
],
[
3.7324306262681284,
6.217798665480888,
6.292966554587661
],
[
6.165945776436928,
6.148750360803643,
1.2649050962418698
],
[
3.7058496645570247,
6.1447043162241695,
1.3115061424461694
],
[
1.638570718002304,
5.226974477013826,
9.844897005286095
],
[
1.725136637768,
5.174593156264377,
4.542016570263914
],
[
4.8783002420659525,
5.144805533780352,
8.298512576388562
],
[
4.922234738939104,
4.839172231350039,
3.098264959100996
],
[
1.612588338939104,
4.351179478649961,
7.474866370899004
],
[
1.5686538420659522,
4.045546176219647,
2.2746187536114375
],
[
5.034783037768,
4.015758553735622,
6.031114759736086
],
[
4.948217118002304,
3.9633772329861734,
0.7282343247139049
],
[
2.856299376436928,
3.041601349196357,
9.30822623375813
],
[
0.396203264557024,
3.0456473937758304,
9.26162518755383
],
[
2.909400534751232,
2.9387791373952887,
4.112931825634946
],
[
0.42278422626812806,
2.972553044519111,
4.280164775412339
],
[
5.0870704864184,
1.3049171276600664,
8.040934239562306
],
[
5.005039775114624,
1.6367676264427136,
2.8162789475029855
],
[
4.940585007210976,
1.187717666605372,
10.276405121186546
],
[
5.009599408766976,
1.2760420525122471,
5.003118165058254
],
[
1.5147909355362241,
0.6327094563009354,
6.894693909458937
],
[
1.650708382823808,
0.8570026252296161,
1.457431500185326
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.00932064,
0,
0
],
[
0,
-0.84414729,
-0.1399498
],
[
0,
-0.13994992,
0.63340769
]
] | -328.708307 | -356.968307 | [
[
0.001577,
-0.00531362,
0.00739509
],
[
0.00039321,
0.00151001,
-0.02628996
],
[
-0.00443389,
-0.00527294,
-0.01382716
],
[
0.0144721,
-0.00202547,
-0.00851213
],
[
-0.00454458,
0.00123833,
0.00100999
],
[
-0.00454458,
-0.00123833,
-0.00100999
],
[
-0.00443389,
0.00527294,
0.01382716
],
[
0.0144721,
0.00202547,
0.00851213
],
[
0.00039321,
-0.00151001,
0.02628996
],
[
0.001577,
0.00531362,
-0.00739509
],
[
0.0001614,
-0.04254745,
-0.02358362
],
[
0.02632774,
-0.00300707,
0.02645057
],
[
0.02632774,
0.00300707,
-0.02645057
],
[
0.0001614,
0.04254745,
0.02358362
],
[
-0.00846786,
0.02523864,
-0.04427524
],
[
-0.01109577,
0.02691438,
0.00638599
],
[
-0.01109577,
-0.02691438,
-0.00638599
],
[
-0.00846786,
-0.02523864,
0.04427524
],
[
0.01082525,
-0.0326457,
0.07551358
],
[
0.03500333,
0.0024945,
0.0220151
],
[
0.03500333,
-0.0024945,
-0.0220151
],
[
0.01082525,
0.0326457,
-0.07551358
],
[
-0.00709064,
0.03092497,
0.02256366
],
[
-0.00935567,
-0.00270132,
-0.04865935
],
[
0.009494,
0.05290017,
0.0001895
],
[
-0.01284653,
-0.00986063,
-0.02141635
],
[
-0.00894117,
0.05062748,
0.00781086
],
[
-0.02707944,
-0.01051107,
-0.001521
],
[
0.00269844,
-0.02028444,
0.01659397
],
[
-0.00400842,
-0.01899967,
-0.00986462
],
[
0.02923612,
0.00173435,
-0.0124323
],
[
-0.05011899,
0.01848425,
-0.0119341
],
[
-0.0090725,
0.02283135,
-0.02864742
],
[
0.0121783,
-0.01101167,
-0.04312914
],
[
-0.00271026,
-0.01511195,
0.018818
],
[
0.01739883,
-0.01747722,
-0.02001053
],
[
0.01739883,
0.01747722,
0.02001053
],
[
-0.00271026,
0.01511195,
-0.018818
],
[
0.0121783,
0.01101167,
0.04312914
],
[
-0.0090725,
-0.02283135,
0.02864742
],
[
0.02923612,
-0.00173435,
0.0124323
],
[
-0.05011899,
-0.01848425,
0.0119341
],
[
0.00269844,
0.02028444,
-0.01659397
],
[
-0.00400842,
0.01899967,
0.00986462
],
[
-0.02707944,
0.01051107,
0.001521
],
[
-0.00894117,
-0.05062748,
-0.00781086
],
[
-0.01284653,
0.00986063,
0.02141635
],
[
0.009494,
-0.05290017,
-0.0001895
],
[
-0.00935567,
0.00270132,
0.04865935
],
[
-0.00709064,
-0.03092497,
-0.02256366
]
] | pbe | true | 4 | agm005266099-pbe-25 | 25 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62020927,
0,
0
],
[
0,
9.04340524,
0.0752932
],
[
0,
0.14599598,
10.50003059
]
] | agm005266099 | [
[
4.974727656637453,
8.45954083132749,
6.535976369956876
],
[
5.047653300074158,
8.250691342597467,
1.341198986285145
],
[
6.579610108428706,
6.713550297777791,
9.281333953571776
],
[
3.3234562730557364,
6.733874630806923,
9.350015286497863
],
[
3.4309871405906778,
6.729254884822034,
3.89085651118426
],
[
0.12088250559067741,
2.460146335177966,
6.684467278815739
],
[
3.2695054734287057,
2.4758509222222083,
1.2939898364282236
],
[
0.013351638055736,
2.4555265891930755,
1.2253085035021365
],
[
1.7375486650741585,
0.9387098774025336,
9.234124803714854
],
[
1.6646230216374536,
0.7298603886725105,
4.039347420043124
],
[
1.6191523790748295,
5.944412638935881,
6.3387830698625685
],
[
1.595726437562471,
5.954576407345542,
1.3432536853801451
],
[
4.905831072562471,
3.234824812654458,
9.232070104619854
],
[
4.92925701407483,
3.2449885810641192,
4.236540720137431
],
[
4.9600822310840815,
5.38118675762431,
6.769534242189985
],
[
4.947714356125868,
5.24322869973765,
1.5779025999625536
],
[
1.6376097211258676,
3.946172520262349,
8.997421190037445
],
[
1.6499775960840815,
3.8082144623756893,
3.8057895478100154
],
[
1.6371308151872757,
8.432143728509688,
6.774078719417021
],
[
1.690207416180203,
8.605216332197367,
1.4599731832362013
],
[
5.000312051180202,
0.5841848878026328,
9.115350606763798
],
[
4.947235450187276,
0.7572574914903121,
3.8012450705829792
],
[
4.9610707607322775,
8.332249063592073,
9.1185686035258
],
[
4.8243342441838974,
8.557077829616077,
3.6772501179902526
],
[
1.7001351482035876,
7.914496238729289,
5.5718164224713025
],
[
1.6309732261410632,
8.000865264101183,
0.2972166930609309
],
[
1.6959072177553949,
7.552021202131116,
7.758845590940786
],
[
1.7772875304508167,
7.884222601421252,
2.5329775782402857
],
[
6.219818616137844,
6.250478534026312,
6.461458427302647
],
[
3.733285425476224,
6.216862730619718,
6.293126327299747
],
[
6.167069384493318,
6.147663396990743,
1.2653508147143901
],
[
3.7057165570026993,
6.144729405402106,
1.312407168291324
],
[
1.6387825574001407,
5.22682381312414,
9.847481274593674
],
[
1.7260685601790513,
5.174240607047742,
4.54197595513979
],
[
4.8786649114188405,
5.1447114202593225,
8.299307562467156
],
[
4.923588327483207,
4.837835118448654,
3.0981921795280947
],
[
1.6134836924832066,
4.351566101551345,
7.477131610471904
],
[
1.5685602764188407,
4.044689799740677,
2.276016227532844
],
[
5.036173195179051,
4.015160612952257,
6.033347834860209
],
[
4.948887192400141,
3.9625774068758606,
0.7278425154063264
],
[
2.856964749493318,
3.0417378230092567,
9.30997297528561
],
[
0.3956119220026994,
3.044671814597894,
9.262916621708674
],
[
2.909713981137844,
2.9389226859736874,
4.113865362697353
],
[
0.4231807904762239,
2.9725384893802818,
4.282197462700252
],
[
5.087392165450817,
1.305178618578748,
8.042346211759716
],
[
5.006011852755395,
1.6373800178688835,
2.816478199059214
],
[
4.941077861141064,
1.188535955898818,
10.278107096939069
],
[
5.010239783203588,
1.2749049812707103,
5.003507367528697
],
[
1.5142296091838972,
0.6323233903839235,
6.898073672009747
],
[
1.6509661257322779,
0.8571521564079279,
1.456755186474201
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.17528267,
0,
0
],
[
0,
-0.47821526,
-0.25002386
],
[
0,
-0.25002403,
0.41007156
]
] | -328.70941 | -356.96941 | [
[
0.00137353,
-0.00357352,
0.00598991
],
[
0.00011977,
0.00193386,
-0.02565882
],
[
-0.00362819,
-0.00514123,
-0.01291106
],
[
0.01315815,
-0.00183933,
-0.00847217
],
[
-0.00642627,
0.002481,
0.00024364
],
[
-0.00642627,
-0.002481,
-0.00024364
],
[
-0.00362819,
0.00514123,
0.01291106
],
[
0.01315815,
0.00183933,
0.00847217
],
[
0.00011977,
-0.00193386,
0.02565882
],
[
0.00137353,
0.00357352,
-0.00598991
],
[
0.00124601,
-0.02044675,
-0.02447653
],
[
0.02854872,
-0.00778891,
0.02517136
],
[
0.02854872,
0.00778891,
-0.02517136
],
[
0.00124601,
0.02044675,
0.02447653
],
[
0.00717953,
0.02695071,
0.01038194
],
[
-0.01487415,
0.02108384,
-0.01272762
],
[
-0.01487415,
-0.02108384,
0.01272762
],
[
0.00717953,
-0.02695071,
-0.01038194
],
[
0.0076325,
-0.00723365,
0.03067816
],
[
0.02267402,
-0.01077445,
-0.00333339
],
[
0.02267402,
0.01077445,
0.00333339
],
[
0.0076325,
0.00723365,
-0.03067816
],
[
-0.00339315,
0.02215221,
0.01743148
],
[
-0.00921137,
-0.01483591,
-0.05237028
],
[
0.00969115,
0.03877274,
0.0239091
],
[
-0.00845885,
-0.00380447,
-0.00291213
],
[
-0.00589394,
0.01659583,
0.02337891
],
[
-0.0240621,
-0.01017541,
0.00340803
],
[
0.0120812,
-0.01236409,
0.00817341
],
[
-0.02086731,
-0.0101136,
-0.01980348
],
[
0.01226294,
0.00060478,
-0.01170858
],
[
-0.0213245,
-0.0006837,
-0.0070395
],
[
-0.014277,
-0.00024,
-0.04113736
],
[
0.00855518,
0.01315379,
-0.01695704
],
[
-0.00512691,
-0.01249065,
0.00765813
],
[
0.01302106,
-0.01208148,
-0.01557682
],
[
0.01302106,
0.01208148,
0.01557682
],
[
-0.00512691,
0.01249065,
-0.00765813
],
[
0.00855518,
-0.01315379,
0.01695704
],
[
-0.014277,
0.00024,
0.04113736
],
[
0.01226294,
-0.00060478,
0.01170858
],
[
-0.0213245,
0.0006837,
0.0070395
],
[
0.0120812,
0.01236409,
-0.00817341
],
[
-0.02086731,
0.0101136,
0.01980348
],
[
-0.0240621,
0.01017541,
-0.00340803
],
[
-0.00589394,
-0.01659583,
-0.02337891
],
[
-0.00845885,
0.00380447,
0.00291213
],
[
0.00969115,
-0.03877274,
-0.0239091
],
[
-0.00921137,
0.01483591,
0.05237028
],
[
-0.00339315,
-0.02215221,
-0.01743148
]
] | pbe | true | 4 | agm005266099-pbe-26 | 26 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62126544,
0,
0
],
[
0,
9.04145328,
0.07607065
],
[
0,
0.14685258,
10.50177977
]
] | agm005266099 | [
[
4.97574464630459,
8.458236914764576,
6.538247938852241
],
[
5.048922871947471,
8.249057139097951,
1.3409067106550598
],
[
6.580294307497714,
6.712042344118789,
9.283025984007892
],
[
3.324319868854296,
6.732522506731107,
9.352606892014752
],
[
3.432398784631416,
6.728572510161468,
3.8917076741441807
],
[
0.12176606463141601,
2.4597333498385323,
6.686142745855819
],
[
3.2696615874977137,
2.4762635158812123,
1.294824435992107
],
[
0.013687148854295998,
2.4557833532688935,
1.22524352798525
],
[
1.7382901519474705,
0.9392487209020488,
9.23694370934494
],
[
1.6651119263045906,
0.7300689452354244,
4.039602481147759
],
[
1.6189863372952271,
5.942467169371486,
6.339590074601349
],
[
1.5955105082523984,
5.953729808184793,
1.344494778819244
],
[
4.9061432282523985,
3.234576051815208,
9.233355641180756
],
[
4.929619057295227,
3.245838690628515,
4.238260345398651
],
[
4.960392381617443,
5.380694261898128,
6.769769129635209
],
[
4.9482378570745436,
5.242613256961254,
1.5781231631256276
],
[
1.637605137074544,
3.9456926030387462,
8.999727256874372
],
[
1.6497596616174433,
3.807611598101873,
3.8080812903647914
],
[
1.6373553829421472,
8.430031547620555,
6.777841906717322
],
[
1.690841303039923,
8.603683231861316,
1.4609357385001218
],
[
5.001474023039924,
0.5846226281386848,
9.116914681499878
],
[
4.947988102942147,
0.7582743123794466,
3.800008513282678
],
[
4.96189580614825,
8.330981498109999,
9.121874889082868
],
[
4.824215265181176,
8.556426832019767,
3.6758815360467163
],
[
1.700344937751264,
7.91471104483771,
5.573894767682214
],
[
1.6310131376277888,
7.998826788892471,
0.2977818433058842
],
[
1.6964994392090207,
7.550220388467813,
7.761142614188377
],
[
1.777130097742584,
7.882825765621542,
2.5338771911625857
],
[
6.220707882022627,
6.249217700459962,
6.462909130772285
],
[
3.7342706188354704,
6.21578413426658,
6.2933102356969135
],
[
6.168364328851214,
6.14641084288462,
1.265864449610379
],
[
3.7055630631178804,
6.14475815225878,
1.3134456263739076
],
[
1.6390265903392032,
5.226650121511,
9.85045966517395
],
[
1.7271427218779953,
5.17383421774718,
4.541928975150622
],
[
4.879085162181221,
5.144602794785679,
8.300223577042386
],
[
4.925148312657485,
4.836294200721613,
3.0981081001213915
],
[
1.614515592657485,
4.352011659278388,
7.479742319878608
],
[
1.568452442181221,
4.043703065214322,
2.277626842957614
],
[
5.037775441877995,
4.014471642252821,
6.035921444849378
],
[
4.949659310339203,
3.9616557384890014,
0.7273907548260491
],
[
2.8577316088512146,
3.041895017115381,
9.311985970389621
],
[
0.39493034311788,
3.043547707741221,
9.264404793626094
],
[
2.9100751620226273,
2.9390881595400384,
4.1149412892277155
],
[
0.42363789883547043,
2.9725217257334204,
4.284540184303087
],
[
5.087762817742584,
1.3054800943784586,
8.043973228837414
],
[
5.0071321592090205,
1.638085471532187,
2.816707805811624
],
[
4.941645857627789,
1.18947907110753,
10.280068576694116
],
[
5.010977657751265,
1.2735948151622905,
5.003955652317787
],
[
1.513582545181176,
0.6318790279802347,
6.901968883953285
],
[
1.6512630861482496,
0.8573243618900029,
1.455975530917133
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.34327862,
0,
0
],
[
0,
-0.05896047,
-0.37685601
],
[
0,
-0.37685591,
0.16337583
]
] | -328.709974 | -356.969974 | [
[
0.00149712,
-0.00160828,
0.00492525
],
[
0.00056346,
0.00237704,
-0.02672534
],
[
-0.00317027,
-0.0062443,
-0.01243895
],
[
0.01226228,
-0.00253279,
-0.00789877
],
[
-0.00747884,
0.00445769,
-0.00125393
],
[
-0.00747884,
-0.00445769,
0.00125393
],
[
-0.00317027,
0.0062443,
0.01243895
],
[
0.01226228,
0.00253279,
0.00789877
],
[
0.00056346,
-0.00237704,
0.02672534
],
[
0.00149712,
0.00160828,
-0.00492525
],
[
0.00080376,
-0.00008284,
-0.02817745
],
[
0.02930548,
-0.0121503,
0.02486866
],
[
0.02930548,
0.0121503,
-0.02486866
],
[
0.00080376,
0.00008284,
0.02817745
],
[
0.02517066,
0.02909027,
0.07271549
],
[
-0.01925193,
0.01492193,
-0.03520507
],
[
-0.01925193,
-0.01492193,
0.03520507
],
[
0.02517066,
-0.02909027,
-0.07271549
],
[
0.00395332,
0.02216635,
-0.02094204
],
[
0.00842034,
-0.02582205,
-0.03199087
],
[
0.00842034,
0.02582205,
0.03199087
],
[
0.00395332,
-0.02216635,
0.02094204
],
[
0.00103445,
0.01220935,
0.01079738
],
[
-0.00881354,
-0.02877492,
-0.0552135
],
[
0.00994962,
0.0218552,
0.05136487
],
[
-0.00301238,
0.00290762,
0.01822975
],
[
-0.00238492,
-0.02292861,
0.04119803
],
[
-0.01978829,
-0.00978876,
0.00861946
],
[
0.02289009,
-0.00310665,
-0.00140186
],
[
-0.04032519,
0.00010436,
-0.03074324
],
[
-0.007732,
-0.00129431,
-0.01050839
],
[
0.01258292,
-0.02297591,
-0.00143606
],
[
-0.02014057,
-0.02679088,
-0.05588125
],
[
0.00400376,
0.04097372,
0.01367014
],
[
-0.0080807,
-0.01018099,
-0.0048679
],
[
0.00774137,
-0.00562687,
-0.00959209
],
[
0.00774137,
0.00562687,
0.00959209
],
[
-0.0080807,
0.01018099,
0.0048679
],
[
0.00400376,
-0.04097372,
-0.01367014
],
[
-0.02014057,
0.02679088,
0.05588125
],
[
-0.007732,
0.00129431,
0.01050839
],
[
0.01258292,
0.02297591,
0.00143606
],
[
0.02289009,
0.00310665,
0.00140186
],
[
-0.04032519,
-0.00010436,
0.03074324
],
[
-0.01978829,
0.00978876,
-0.00861946
],
[
-0.00238492,
0.02292861,
-0.04119803
],
[
-0.00301238,
-0.00290762,
-0.01822975
],
[
0.00994962,
-0.0218552,
-0.05136487
],
[
-0.00881354,
0.02877492,
0.0552135
],
[
0.00103445,
-0.01220935,
-0.01079738
]
] | pbe | true | 4 | agm005266099-pbe-27 | 27 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.6218048,
0,
0
],
[
0,
9.03975317,
0.07621273
],
[
0,
0.14697573,
10.50347567
]
] | agm005266099 | [
[
4.976363252571776,
8.456688371958444,
6.539910359247317
],
[
5.0497294726353275,
8.247601426338951,
1.3397329985337605
],
[
6.580467653791616,
6.710099410941602,
9.284044336410082
],
[
3.325098092694144,
6.730774756375648,
9.354457079852546
],
[
3.4332536197256953,
6.727815741464072,
3.8921086344838174
],
[
0.122351219725696,
2.4589131585359283,
6.687579765516182
],
[
3.2695652537916158,
2.476629489058396,
1.2956440635899176
],
[
0.014195692694144,
2.4559541436243513,
1.2252313201474543
],
[
1.738827072635328,
0.9391274736610475,
9.23995540146624
],
[
1.6654608525717758,
0.7300405280415555,
4.039778040752683
],
[
1.618781763995136,
5.940448559848468,
6.33954971334878
],
[
1.595803041850368,
5.952672691696676,
1.3456928967186588
],
[
4.9067054418503675,
3.2340562083033224,
9.233995503281342
],
[
4.929684163995136,
3.2462803401515314,
4.24013868665122
],
[
4.960872202422656,
5.380410520862242,
6.771198569980418
],
[
4.948057619555647,
5.24225102414529,
1.577388065908458
],
[
1.637155219555648,
3.94447787585471,
9.002300334091542
],
[
1.649969802422656,
3.8063183791377577,
3.808489830019582
],
[
1.6375329273014398,
8.428248260471948,
6.780260335802691
],
[
1.691439583381184,
8.601770080165778,
1.4606859405476205
],
[
5.002341983381184,
0.5849588198342225,
9.119002459452378
],
[
4.94843532730144,
0.7584806395280501,
3.799428064197309
],
[
4.962347341877952,
8.329580536092909,
9.124575277829068
],
[
4.82370568772768,
8.555066014728535,
3.6733177986357424
],
[
1.7006201197739519,
7.914921555825934,
5.57627961817421
],
[
1.630906619674176,
7.997106540463091,
0.2981551125965428
],
[
1.6968591995197442,
7.547797937917834,
7.763590142559963
],
[
1.776536330647936,
7.881274208866951,
2.5344069853981215
],
[
6.221560801059968,
6.247700002544764,
6.463893160045105
],
[
3.734137437641728,
6.214487559539835,
6.292688726374026
],
[
6.168978837030464,
6.145224597974874,
1.2657799525478874
],
[
3.7054849544901756,
6.144222407046776,
1.3139684721902476
],
[
1.638766039791296,
5.225406924975463,
9.851821697434731
],
[
1.728020816946112,
5.173971655861415,
4.541969138764857
],
[
4.879033449335552,
5.143813664327421,
8.300804981806838
],
[
4.92633737141312,
4.83469665851551,
3.0976628316869896
],
[
1.61543497141312,
4.35203224148449,
7.482025568313011
],
[
1.568131049335552,
4.042915235672577,
2.2788834181931628
],
[
5.038923216946111,
4.0127572441385855,
6.037719261235143
],
[
4.949668439791296,
3.961321975024536,
0.7278667025652703
],
[
2.858076437030464,
3.041504302025125,
9.313908447452112
],
[
0.394582554490176,
3.0425064929532235,
9.265719927809752
],
[
2.9106584010599676,
2.939028897455235,
4.115795239954896
],
[
0.423235037641728,
2.972241340460164,
4.286999673625974
],
[
5.087438730647936,
1.3054546911330482,
8.04528141460188
],
[
5.0077615995197435,
1.638930962082165,
2.816098257440038
],
[
4.941809019674175,
1.1896223595369078,
10.281533287403459
],
[
5.011522519773951,
1.2718073441740652,
5.00340878182579
],
[
1.5128032877276798,
0.6316628852714635,
6.906370601364258
],
[
1.651444941877952,
0.8571483639070907,
1.4551131221709321
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.46143777,
0,
0
],
[
0,
0.01135185,
-0.07865377
],
[
0,
-0.078654,
0.22244888
]
] | -328.711169 | -356.971169 | [
[
0.00077238,
0.00078863,
0.0047224
],
[
0.0010071,
0.00364457,
-0.02392589
],
[
0.0003339,
-0.00395284,
-0.01161525
],
[
0.00724206,
-0.00158704,
-0.00962697
],
[
-0.00730954,
0.00366543,
-0.00109272
],
[
-0.00730954,
-0.00366543,
0.00109272
],
[
0.0003339,
0.00395284,
0.01161525
],
[
0.00724206,
0.00158704,
0.00962697
],
[
0.0010071,
-0.00364457,
0.02392589
],
[
0.00077238,
-0.00078863,
-0.0047224
],
[
0.00884344,
0.01005912,
-0.01182397
],
[
0.02259485,
-0.01133131,
0.01857398
],
[
0.02259485,
0.01133131,
-0.01857398
],
[
0.00884344,
-0.01005912,
0.01182397
],
[
0.00576766,
-0.00234528,
0.02087249
],
[
0.00539863,
0.00738396,
0.00983946
],
[
0.00539863,
-0.00738396,
-0.00983946
],
[
0.00576766,
0.00234528,
-0.02087249
],
[
-0.00221195,
0.04042468,
0.02292997
],
[
-0.00838709,
-0.01794655,
-0.00502771
],
[
-0.00838709,
0.01794655,
0.00502771
],
[
-0.00221195,
-0.04042468,
-0.02292997
],
[
0.00709922,
0.0079731,
0.00659925
],
[
-0.00557355,
-0.01991947,
-0.04760146
],
[
0.01068585,
0.00518038,
0.03301278
],
[
0.00328335,
-0.01232318,
0.00390862
],
[
-0.00143709,
-0.02195926,
0.01625357
],
[
-0.01468095,
-0.00387385,
-0.00372956
],
[
0.01762755,
0.00538797,
-0.00133806
],
[
-0.012045,
-0.0088505,
-0.01712174
],
[
-0.01474712,
0.00224538,
-0.01510115
],
[
0.00908358,
-0.01895609,
-0.00651112
],
[
-0.02359214,
-0.00863354,
-0.02543833
],
[
-0.00109645,
0.01059077,
-0.00208894
],
[
-0.00944396,
-0.00532231,
0.01896691
],
[
0.00078527,
0.00632264,
-0.01597194
],
[
0.00078527,
-0.00632264,
0.01597194
],
[
-0.00944396,
0.00532231,
-0.01896691
],
[
-0.00109645,
-0.01059077,
0.00208894
],
[
-0.02359214,
0.00863354,
0.02543833
],
[
-0.01474712,
-0.00224538,
0.01510115
],
[
0.00908358,
0.01895609,
0.00651112
],
[
0.01762755,
-0.00538797,
0.00133806
],
[
-0.012045,
0.0088505,
0.01712174
],
[
-0.01468095,
0.00387385,
0.00372956
],
[
-0.00143709,
0.02195926,
-0.01625357
],
[
0.00328335,
0.01232318,
-0.00390862
],
[
0.01068585,
-0.00518038,
-0.03301278
],
[
-0.00557355,
0.01991947,
0.04760146
],
[
0.00709922,
-0.0079731,
-0.00659925
]
] | pbe | true | 4 | agm005266099-pbe-28 | 28 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62241497,
0,
0
],
[
0,
9.03782986,
0.07637346
],
[
0,
0.14711504,
10.50539421
]
] | agm005266099 | [
[
4.977063056994309,
8.454936550667155,
6.541791039206029
],
[
5.050642060759991,
8.24595463019562,
1.3384047599896087
],
[
6.580663689925037,
6.707901618656743,
9.285196281794756
],
[
3.325978582918136,
6.7287976200941415,
9.356550249638309
],
[
3.4342207635680917,
6.726959572436996,
3.8925621169119284
],
[
0.12301327856809131,
2.457985327563004,
6.6892055530880725
],
[
3.2694562049250364,
2.4770432813432572,
1.2965713882052456
],
[
0.014771097918135901,
2.456147279905859,
1.225217420361691
],
[
1.7394345757599905,
0.9389902698043808,
9.24336291001039
],
[
1.6658555719943087,
0.7300083493328456,
4.039976630793972
],
[
1.618550271156455,
5.9381651498470145,
6.339503863153086
],
[
1.5961339262762024,
5.951476851189333,
1.3470485167131707
],
[
4.907341411276203,
3.2334680488106686,
9.23471915328683
],
[
4.929757756156455,
3.246779750152986,
4.242263806846913
],
[
4.961415085109995,
5.380089345050006,
6.77281581779752
],
[
4.947853703734429,
5.241841164559152,
1.5765562285179306
],
[
1.636646218734429,
3.9431037354408485,
9.005211441482068
],
[
1.650207600109995,
3.8048555549499956,
3.8089518522024806
],
[
1.6377337517208024,
8.426230944454588,
6.7829965651327555
],
[
1.6921165598853944,
8.599605753419517,
1.460403190879985
],
[
5.003324044885395,
0.5853391465804827,
9.121364479120015
],
[
4.9489412367208026,
0.758713955545412,
3.798771104867245
],
[
4.962858175556108,
8.327995647867066,
9.127630440101628
],
[
4.82312912691394,
8.55352635863161,
3.670416796781009
],
[
1.7009314577795123,
7.915159398411809,
5.57897780386638
],
[
1.630786043727476,
7.995160472482591,
0.2985774229434321
],
[
1.6972662822143658,
7.545057727983778,
7.766359263673214
],
[
1.7758645467341105,
7.879519028737417,
2.535006431426696
],
[
6.222525673744376,
6.245983090138751,
6.465006352177776
],
[
3.733986695030381,
6.213020864176018,
6.291985258187913
],
[
6.1696740341449985,
6.143882621932549,
1.265684280312712
],
[
3.7053966037943464,
6.143616128271659,
1.31456004892543
],
[
1.6384711576277118,
5.224000555869903,
9.853362612407695
],
[
1.7290142720288453,
5.174126864307856,
4.542014458922046
],
[
4.878974958993704,
5.142920821465274,
8.301462666158493
],
[
4.927682556201456,
4.832889558565581,
3.097158822382548
],
[
1.6164750712014557,
4.352055341434419,
7.484608847617452
],
[
1.5677674739937044,
4.042024078534727,
2.280305003841509
],
[
5.040221757028846,
4.010818035692145,
6.0397532110779535
],
[
4.949678642627712,
3.9609443441300973,
0.7284050575923061
],
[
2.8584665491449983,
3.0410622780674523,
9.316083389687288
],
[
0.3941891187943459,
3.0413287717283417,
9.267207621074569
],
[
2.9113181887443766,
2.938961809861248,
4.116761317822224
],
[
0.4227792100303808,
2.9719240358239825,
4.289782411812086
],
[
5.0870720317341105,
1.305425871262583,
8.046761238573305
],
[
5.008473767214366,
1.6398871720162225,
2.8154084063267875
],
[
4.941993528727476,
1.18978442751741,
10.283190247056568
],
[
5.012138942779512,
1.2697855015881914,
5.00278986613362
],
[
1.5119216419139399,
0.6314185413683898,
6.911350873218992
],
[
1.6516506905561077,
0.8569492521329348,
1.454137229898373
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.59042742,
0,
0
],
[
0,
0.08911576,
0.26010829
],
[
0,
0.26010826,
0.30053688
]
] | -328.711678 | -356.971678 | [
[
0.00018691,
0.00347842,
0.00502081
],
[
0.00212002,
0.00520143,
-0.02299382
],
[
0.00371968,
-0.00258925,
-0.01155979
],
[
0.00225088,
-0.00143106,
-0.01121888
],
[
-0.00633352,
0.00347144,
-0.00140786
],
[
-0.00633352,
-0.00347144,
0.00140786
],
[
0.00371968,
0.00258925,
0.01155979
],
[
0.00225088,
0.00143106,
0.01121888
],
[
0.00212002,
-0.00520143,
0.02299382
],
[
0.00018691,
-0.00347842,
-0.00502081
],
[
0.01673964,
0.01809902,
0.00346985
],
[
0.01470535,
-0.00924098,
0.01193363
],
[
0.01470535,
0.00924098,
-0.01193363
],
[
0.01673964,
-0.01809902,
-0.00346985
],
[
-0.01623309,
-0.03752987,
-0.03788746
],
[
0.03327635,
-0.00093085,
0.06077669
],
[
0.03327635,
0.00093085,
-0.06077669
],
[
-0.01623309,
0.03752987,
0.03788746
],
[
-0.0092427,
0.06116501,
0.0727145
],
[
-0.02745535,
-0.00895111,
0.02567271
],
[
-0.02745535,
0.00895111,
-0.02567271
],
[
-0.0092427,
-0.06116501,
-0.0727145
],
[
0.01391038,
0.00319348,
0.00145827
],
[
-0.00175084,
-0.00939591,
-0.03749425
],
[
0.01147523,
-0.01403802,
0.01174754
],
[
0.01044525,
-0.02987147,
-0.01252479
],
[
-0.00045003,
-0.02050743,
-0.01254123
],
[
-0.00870298,
0.00275854,
-0.01803921
],
[
0.01159404,
0.01525275,
-0.00115387
],
[
0.02005028,
-0.01877913,
-0.00099463
],
[
-0.02269007,
0.006108,
-0.02012194
],
[
0.00517405,
-0.01456482,
-0.01221063
],
[
-0.02722873,
0.01176966,
0.00884734
],
[
-0.00726283,
-0.02398129,
-0.01933107
],
[
-0.01093365,
-0.00008638,
0.04631509
],
[
-0.00736429,
0.01997935,
-0.02260691
],
[
-0.00736429,
-0.01997935,
0.02260691
],
[
-0.01093365,
0.00008638,
-0.04631509
],
[
-0.00726283,
0.02398129,
0.01933107
],
[
-0.02722873,
-0.01176966,
-0.00884734
],
[
-0.02269007,
-0.006108,
0.02012194
],
[
0.00517405,
0.01456482,
0.01221063
],
[
0.01159404,
-0.01525275,
0.00115387
],
[
0.02005028,
0.01877913,
0.00099463
],
[
-0.00870298,
-0.00275854,
0.01803921
],
[
-0.00045003,
0.02050743,
0.01254123
],
[
0.01044525,
0.02987147,
0.01252479
],
[
0.01147523,
0.01403802,
-0.01174754
],
[
-0.00175084,
0.00939591,
0.03749425
],
[
0.01391038,
-0.00319348,
-0.00145827
]
] | pbe | true | 4 | agm005266099-pbe-29 | 29 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.64936198,
0,
0
],
[
0,
8.99619476,
0.01219283
],
[
0,
0.07249489,
10.4733177
]
] | agm005266099 | [
[
4.989174348928264,
8.366560571007216,
6.44085590124398
],
[
5.04398989376365,
8.204787702604579,
1.3035439774604998
],
[
6.616477759808769,
6.672452699546113,
9.212880987473923
],
[
3.3454062533682225,
6.6787899624707,
9.23576130739007
],
[
3.3991112882593284,
6.676136805049156,
3.86587700448381
],
[
0.074430298259328,
2.3925528449508437,
6.619633525516191
],
[
3.2917967698087693,
2.3962369504538867,
1.2726295425260783
],
[
0.020725263368222398,
2.3898996875293,
1.24974922260993
],
[
1.71930890376365,
0.8639019473954217,
9.181966552539501
],
[
1.6644933589282647,
0.7021290789927838,
4.044654628756022
],
[
1.609592702259535,
5.869118196598843,
6.298611753103965
],
[
1.6181308155099543,
5.886434662387063,
1.249571221037894
],
[
4.942811805509955,
3.1822549876129376,
9.235939308962108
],
[
4.934273692259535,
3.199571453401157,
4.186898776896037
],
[
4.979316403818435,
5.305363982224035,
6.757003254863482
],
[
4.97498933150995,
5.203170239590323,
1.5590815543329137
],
[
1.6503083415099504,
3.865519410409677,
8.926428975667088
],
[
1.6546354138184354,
3.763325667775964,
3.7285072751365185
],
[
1.6576845452479843,
8.390127322540147,
6.680462422630847
],
[
1.6946397708178502,
8.522592421338482,
1.406299528574965
],
[
5.01932076081785,
0.5460972286615186,
9.079211001425037
],
[
4.982365535247984,
0.6785623274598525,
3.8050481073691533
],
[
4.984248568067101,
8.246336208630483,
8.996494901803615
],
[
4.87119285749577,
8.415921606402724,
3.682797423661886
],
[
1.7455334554638116,
7.818442613485212,
5.500460169589543
],
[
1.6461431146720586,
7.937187546605131,
0.23265006320462692
],
[
1.6780288666683725,
7.563927586826881,
7.7057919895915505
],
[
1.7737122546498951,
7.783374184537326,
2.4688510872606453
],
[
6.239143356823199,
6.183762964778075,
6.451615727711474
],
[
3.7404415904126527,
6.140816879697609,
6.3132527937322465
],
[
6.202573195805594,
6.091944003559585,
1.2194243187956102
],
[
3.734449584357995,
6.092141936360039,
1.2516066957719596
],
[
1.6550250664304633,
5.18410097878737,
9.715389863009607
],
[
1.7287168865482927,
5.118177568406673,
4.495814924948137
],
[
4.919089009761148,
5.060303068485288,
8.287160272390874
],
[
4.935973269181623,
4.824530096771144,
3.088960650386179
],
[
1.6112922791816233,
4.244159553228855,
7.396549879613823
],
[
1.5944080197611479,
4.008386581514713,
2.1983502576091265
],
[
5.053397876548293,
3.950512081593327,
5.989695605051864
],
[
4.979706056430464,
3.884588671212629,
0.770120666990394
],
[
2.877892205805595,
2.976745646440415,
9.26608621120439
],
[
0.409768594357995,
2.976547713639961,
9.233903834228041
],
[
2.914462366823199,
2.884926685221925,
4.033894802288528
],
[
0.4157606004126522,
2.9278727703023906,
4.1722577362677535
],
[
5.098393244649896,
1.2853154654626744,
8.016659442739355
],
[
5.002709856668373,
1.5047620631731187,
2.7797185404084495
],
[
4.970824104672059,
1.1315021033948696,
10.252860466795374
],
[
5.070214445463812,
1.2502470365147875,
4.985050360410458
],
[
1.5465118674957703,
0.6527680435972762,
6.802713106338114
],
[
1.6595675780671004,
0.822353441369516,
1.4890156281963858
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-4.75906428,
0,
0
],
[
0,
-1.56326755,
0.75486869
],
[
0,
0.75486839,
-1.40708474
]
] | -328.628709 | -356.888709 | [
[
0.00412854,
-0.00024491,
0.01803762
],
[
0.02007127,
-0.00403674,
-0.01485892
],
[
0.00548969,
-0.06521933,
0.00309615
],
[
-0.01442444,
-0.04734196,
0.0333501
],
[
0.02148497,
-0.03755093,
-0.03185495
],
[
0.02148497,
0.03755093,
0.03185495
],
[
0.00548969,
0.06521933,
-0.00309615
],
[
-0.01442444,
0.04734196,
-0.0333501
],
[
0.02007127,
0.00403674,
0.01485892
],
[
0.00412854,
0.00024491,
-0.01803762
],
[
0.01601577,
-0.00394477,
0.03751844
],
[
-0.04357987,
0.07057109,
0.0920119
],
[
-0.04357987,
-0.07057109,
-0.0920119
],
[
0.01601577,
0.00394477,
-0.03751844
],
[
0.04910985,
-0.00252256,
-0.03486026
],
[
0.07650762,
0.09529591,
-0.04779747
],
[
0.07650762,
-0.09529591,
0.04779747
],
[
0.04910985,
0.00252256,
0.03486026
],
[
-0.02232286,
0.15967357,
-0.05397659
],
[
0.05733534,
0.01980663,
0.06479454
],
[
0.05733534,
-0.01980663,
-0.06479454
],
[
-0.02232286,
-0.15967357,
0.05397659
],
[
-0.02458514,
0.18197199,
0.07095417
],
[
0.01036408,
0.27090765,
0.0106975
],
[
-0.05095602,
0.06896997,
0.14617837
],
[
-0.01793869,
0.11500915,
0.04734202
],
[
0.02145798,
-0.1239535,
-0.05957779
],
[
-0.00382444,
0.13341536,
-0.07165378
],
[
0.01921353,
-0.07783467,
-0.02998076
],
[
-0.03827761,
-0.01378619,
-0.0624332
],
[
-0.14387649,
-0.06692392,
0.04794379
],
[
0.05488422,
0.00592249,
0.00651514
],
[
0.00268204,
0.01343184,
0.12064193
],
[
-0.00368377,
-0.16275749,
-0.13112242
],
[
-0.00579496,
-0.00695718,
-0.13924925
],
[
0.01051937,
0.00878606,
0.04040587
],
[
0.01051937,
-0.00878606,
-0.04040587
],
[
-0.00579496,
0.00695718,
0.13924925
],
[
-0.00368377,
0.16275749,
0.13112242
],
[
0.00268204,
-0.01343184,
-0.12064193
],
[
-0.14387649,
0.06692392,
-0.04794379
],
[
0.05488422,
-0.00592249,
-0.00651514
],
[
0.01921353,
0.07783467,
0.02998076
],
[
-0.03827761,
0.01378619,
0.0624332
],
[
-0.00382444,
-0.13341536,
0.07165378
],
[
0.02145798,
0.1239535,
0.05957779
],
[
-0.01793869,
-0.11500915,
-0.04734202
],
[
-0.05095602,
-0.06896997,
-0.14617837
],
[
0.01036408,
-0.27090765,
-0.0106975
],
[
-0.02458514,
-0.18197199,
-0.07095417
]
] | pbe | true | 4 | agm005266099-pbe-3 | 3 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62240548,
0,
0
],
[
0,
9.03636647,
0.07681321
],
[
0,
0.14758562,
10.50737733
]
] | agm005266099 | [
[
4.977256120120975,
8.45388254706841,
6.543952329292517
],
[
5.051035279988778,
8.244836576051746,
1.3372697104689748
],
[
6.580380688184742,
6.706455246828871,
9.286535601724934
],
[
3.326480033425867,
6.7275533999297705,
9.358667703401208
],
[
3.43464259009772,
6.726527404533982,
3.893288809442434
],
[
0.1234398500977204,
2.457424685466018,
6.690901730557567
],
[
3.2691779481847423,
2.4774968431711293,
1.2976549382750662
],
[
0.015277293425866801,
2.45639869007023,
1.2255228365987922
],
[
1.7398325399887775,
0.939115513948255,
9.246920829531025
],
[
1.6660533801209745,
0.7300695429315911,
4.040238210707483
],
[
1.6185141112625205,
5.9368829207391585,
6.339972149750832
],
[
1.5965253410029476,
5.950461873206341,
1.348607629435626
],
[
4.907728081002948,
3.23349021679366,
9.235582910564375
],
[
4.929716851262521,
3.2470691692608424,
4.244218390249168
],
[
4.961209236954278,
5.379497159511455,
6.773956357869208
],
[
4.947858467506597,
5.241605156391982,
1.577121761782916
],
[
1.636655727506597,
3.9423469336080186,
9.007068778217086
],
[
1.6500064969542767,
3.8044549304885455,
3.810234182130793
],
[
1.6376192212798821,
8.425923041114086,
6.7869863503245025
],
[
1.692085195150142,
8.597839033265853,
1.460944978372465
],
[
5.003287935150142,
0.5861130567341472,
9.123245561627536
],
[
4.948821961279882,
0.7580290488859148,
3.797204189675498
],
[
4.963125098859641,
8.327159343503975,
9.130789095817576
],
[
4.8222591172059035,
8.552336427892383,
3.667858021500872
],
[
1.7012453726341328,
7.915401933288219,
5.581862623518705
],
[
1.6307354294555865,
7.99317943803198,
0.29899693015056006
],
[
1.6974611976947513,
7.542830276328995,
7.7689726759255215
],
[
1.7750353932469232,
7.8783082962894575,
2.5355628140891233
],
[
6.223028668734133,
6.245124360852863,
6.46636045657879
],
[
3.7339090937389208,
6.211796730665181,
6.291849709898124
],
[
6.169393078287011,
6.143001779490038,
1.2655299708534502
],
[
3.7051258679049774,
6.142995725624178,
1.315100223102363
],
[
1.6376537902364876,
5.2234403280914625,
9.855329732901618
],
[
1.7295729769710522,
5.17407030267977,
4.542083752683998
],
[
4.878371884646875,
5.142530513524924,
8.303265217468848
],
[
4.928281643546895,
4.831905011982612,
3.0966570081841485
],
[
1.6170789035468949,
4.352047078017389,
7.487533531815853
],
[
1.567169144646875,
4.041421576475077,
2.2809253225311523
],
[
5.040775716971052,
4.009881787320231,
6.042106787316002
],
[
4.948856530236488,
3.9605117619085375,
0.7288608070983835
],
[
2.8581903382870104,
3.0409503105099622,
9.318660569146552
],
[
0.3939231279049772,
3.040956364375823,
9.269090316897637
],
[
2.9118259287341335,
2.9388277291471385,
4.117830083421211
],
[
0.4227063537389204,
2.972155359334819,
4.292340830101876
],
[
5.0862381332469235,
1.3056437937105423,
8.048627725910878
],
[
5.0086639376947515,
1.641121813671006,
2.8152178640744796
],
[
4.941938169455586,
1.1907726519680215,
10.28519360984944
],
[
5.012448112634133,
1.268550156711781,
5.0023279164812955
],
[
1.5110563772059034,
0.6316156621076183,
6.916332518499129
],
[
1.651922358859641,
0.8567927464960252,
1.453401444182424
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.59148379,
0,
0
],
[
0,
0.24808159,
0.25002403
],
[
0,
0.25002408,
0.11046826
]
] | -328.712606 | -356.972606 | [
[
-0.00021071,
0.00531501,
0.00553002
],
[
0.0019427,
0.0044709,
-0.02570584
],
[
0.00573998,
-0.00263943,
-0.00879045
],
[
-0.00179212,
-0.00261253,
-0.00859513
],
[
-0.00717475,
0.00233404,
-0.0030051
],
[
-0.00717475,
-0.00233404,
0.0030051
],
[
0.00573998,
0.00263943,
0.00879045
],
[
-0.00179212,
0.00261253,
0.00859513
],
[
0.0019427,
-0.0044709,
0.02570584
],
[
-0.00021071,
-0.00531501,
-0.00553002
],
[
0.01858959,
0.03114353,
0.01736054
],
[
0.00870827,
-0.0103185,
-0.0014263
],
[
0.00870827,
0.0103185,
0.0014263
],
[
0.01858959,
-0.03114353,
-0.01736054
],
[
-0.0063036,
-0.03348297,
-0.01200042
],
[
0.02424531,
-0.02299851,
0.02838426
],
[
0.02424531,
0.02299851,
-0.02838426
],
[
-0.0063036,
0.03348297,
0.01200042
],
[
-0.00490707,
0.00291843,
0.05088782
],
[
-0.03278633,
0.00208968,
0.00113209
],
[
-0.03278633,
-0.00208968,
-0.00113209
],
[
-0.00490707,
-0.00291843,
-0.05088782
],
[
0.01472388,
0.00522512,
-0.00351287
],
[
-0.00238697,
-0.03123367,
-0.03722591
],
[
0.00900253,
0.00076481,
0.03225963
],
[
0.01269963,
-0.02779053,
-0.00041361
],
[
0.00030513,
-0.00938027,
-0.02234998
],
[
-0.00607661,
-0.00411915,
-0.00334592
],
[
-0.00516529,
0.00957305,
-0.00011724
],
[
0.02734133,
-0.01894246,
0.00273858
],
[
-0.0095491,
0.01609726,
-0.01910259
],
[
0.00602732,
-0.01026884,
-0.00780873
],
[
-0.02397396,
0.00628144,
0.01268863
],
[
-0.00934164,
-0.01727883,
-0.01108372
],
[
-0.01045159,
0.01050756,
0.01807744
],
[
-0.00920592,
0.01642508,
0.01503441
],
[
-0.00920592,
-0.01642508,
-0.01503441
],
[
-0.01045159,
-0.01050756,
-0.01807744
],
[
-0.00934164,
0.01727883,
0.01108372
],
[
-0.02397396,
-0.00628144,
-0.01268863
],
[
-0.0095491,
-0.01609726,
0.01910259
],
[
0.00602732,
0.01026884,
0.00780873
],
[
-0.00516529,
-0.00957305,
0.00011724
],
[
0.02734133,
0.01894246,
-0.00273858
],
[
-0.00607661,
0.00411915,
0.00334592
],
[
0.00030513,
0.00938027,
0.02234998
],
[
0.01269963,
0.02779053,
0.00041361
],
[
0.00900253,
-0.00076481,
-0.03225963
],
[
-0.00238697,
0.03123367,
0.03722591
],
[
0.01472388,
-0.00522512,
0.00351287
]
] | pbe | true | 4 | agm005266099-pbe-30 | 30 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62239127,
0,
0
],
[
0,
9.03417544,
0.07747162
],
[
0,
0.14829018,
10.51034653
]
] | agm005266099 | [
[
4.977545235846408,
8.452304596491851,
6.547188460018664
],
[
5.051624033055668,
8.24316233501246,
1.3355695560813643
],
[
6.579956973459221,
6.7042899542891785,
9.288540458701899
],
[
3.3272308283255274,
6.7256907290003864,
9.361838134931743
],
[
3.4352741485368865,
6.725880160241302,
3.894376690492595
],
[
0.12407851353688669,
2.4565854597586982,
6.6934414595074045
],
[
3.2687613384592207,
2.478175665710822,
1.2992776912981003
],
[
0.0160351933255272,
2.456774890999614,
1.225980015068258
],
[
1.740428398055668,
0.9393032849875413,
9.252248593918635
],
[
1.6663496008464083,
0.7301610235081479,
4.040629689981335
],
[
1.6184600432730543,
5.9349631957207185,
6.3406728630637135
],
[
1.5971113743120424,
5.94894224584943,
1.3509423220727885
],
[
4.9083070093120424,
3.2335233741505705,
9.236875827927209
],
[
4.929655678273054,
3.2475024242792823,
4.247145286936285
],
[
4.960901047419692,
5.378610520422739,
6.775663826127689
],
[
4.947865731115562,
5.241251614066623,
1.57796855467954
],
[
1.636670096115562,
3.941214005933378,
9.00984959532046
],
[
1.649705412419692,
3.803855099577262,
3.8121543238723117
],
[
1.637447631074573,
8.425461865511087,
6.792960898225879
],
[
1.6920382539262147,
8.595194053621219,
1.4617560908186629
],
[
5.003233888926214,
0.5872715663787804,
9.126062059181336
],
[
4.948643266074573,
0.757003754488913,
3.7948572517741206
],
[
4.963524772616953,
8.325907207593913,
9.135518744862088
],
[
4.820956542654226,
8.550554485987076,
3.6640253612258524
],
[
1.7017152893934147,
7.915764646860371,
5.586182575576915
],
[
1.6306596800228228,
7.990213583467054,
0.29962503644134053
],
[
1.6977529802487483,
7.53949566372975,
7.772885601714632
],
[
1.773793991991309,
7.876495403362081,
2.5363958300568354
],
[
6.223781658813088,
6.243838526513707,
6.468387884210955
],
[
3.733792938069018,
6.209963862220923,
6.291646034857978
],
[
6.168972364601711,
6.141682852936134,
1.2652986808819355
],
[
3.7047204417219795,
6.142066573399494,
1.315909052080799
],
[
1.6364300344320246,
5.222601676220953,
9.858274860727775
],
[
1.7304095809750233,
5.173985218273466,
4.542187123412819
],
[
4.8774689172285095,
5.141946017866581,
8.305964014598567
],
[
4.92917853498205,
4.830430898193105,
3.0959050130984562
],
[
1.6179828999820507,
4.352034721806896,
7.491913136901543
],
[
1.5662732822285097,
4.040519602133419,
2.2818541354014323
],
[
5.041605215975022,
4.008480401726534,
6.045631026587182
],
[
4.947625669432024,
3.9598639437790473,
0.7295432892722233
],
[
2.8577767296017114,
3.0407827670638663,
9.322519469118063
],
[
0.3935248067219799,
3.040399046600506,
9.2719090979192
],
[
2.9125860238130885,
2.9386270934862937,
4.119430265789044
],
[
0.422597303069018,
2.972501757779076,
4.296172115142022
],
[
5.084989626991309,
1.3059702166379188,
8.051422319943164
],
[
5.008948615248748,
1.6429699562702507,
2.8149325482853675
],
[
4.941855315022822,
1.1922520365329468,
10.288193113558659
],
[
5.012910924393415,
1.2667009731396295,
5.0016355744230845
],
[
1.5097609076542264,
0.6319111340129236,
6.923792788774147
],
[
1.6523291376169533,
0.856558412406088,
1.4522994051379114
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.58947496,
0,
0
],
[
0,
0.49321912,
0.23379984
],
[
0,
0.23379975,
-0.16896092
]
] | -328.713134 | -356.973134 | [
[
-0.00078673,
0.00802028,
0.00627554
],
[
0.00166842,
0.0033527,
-0.0295168
],
[
0.00872941,
-0.0026614,
-0.00455463
],
[
-0.00784545,
-0.00434997,
-0.00455884
],
[
-0.00833711,
0.00052743,
-0.00539061
],
[
-0.00833711,
-0.00052743,
0.00539061
],
[
0.00872941,
0.0026614,
0.00455463
],
[
-0.00784545,
0.00434997,
0.00455884
],
[
0.00166842,
-0.0033527,
0.0295168
],
[
-0.00078673,
-0.00802028,
-0.00627554
],
[
0.02109461,
0.05034117,
0.03832336
],
[
-0.00057277,
-0.01188461,
-0.02164504
],
[
-0.00057277,
0.01188461,
0.02164504
],
[
0.02109461,
-0.05034117,
-0.03832336
],
[
0.00850834,
-0.02746225,
0.02657395
],
[
0.010667,
-0.05597578,
-0.0202488
],
[
0.010667,
0.05597578,
0.0202488
],
[
0.00850834,
0.02746225,
-0.02657395
],
[
0.00171601,
-0.08438945,
0.01854139
],
[
-0.04069391,
0.01862165,
-0.03570725
],
[
-0.04069391,
-0.01862165,
0.03570725
],
[
0.00171601,
0.08438945,
-0.01854139
],
[
0.0160864,
0.00833092,
-0.01081643
],
[
-0.00352072,
-0.06383277,
-0.03731926
],
[
0.00541513,
0.02285703,
0.06290341
],
[
0.01610653,
-0.02479275,
0.01766493
],
[
0.00148645,
0.00734392,
-0.0369834
],
[
-0.00226124,
-0.01444487,
0.01862357
],
[
-0.03003866,
0.00106299,
0.00139652
],
[
0.03833227,
-0.01936885,
0.0082778
],
[
0.01012629,
0.03111989,
-0.01775653
],
[
0.00722671,
-0.00385476,
-0.0012961
],
[
-0.01913986,
-0.00195655,
0.01855243
],
[
-0.0123702,
-0.00726896,
0.00107487
],
[
-0.00973583,
0.02635279,
-0.02386252
],
[
-0.01186106,
0.01099983,
0.07135096
],
[
-0.01186106,
-0.01099983,
-0.07135096
],
[
-0.00973583,
-0.02635279,
0.02386252
],
[
-0.0123702,
0.00726896,
-0.00107487
],
[
-0.01913986,
0.00195655,
-0.01855243
],
[
0.01012629,
-0.03111989,
0.01775653
],
[
0.00722671,
0.00385476,
0.0012961
],
[
-0.03003866,
-0.00106299,
-0.00139652
],
[
0.03833227,
0.01936885,
-0.0082778
],
[
-0.00226124,
0.01444487,
-0.01862357
],
[
0.00148645,
-0.00734392,
0.0369834
],
[
0.01610653,
0.02479275,
-0.01766493
],
[
0.00541513,
-0.02285703,
-0.06290341
],
[
-0.00352072,
0.06383277,
0.03731926
],
[
0.0160864,
-0.00833092,
0.01081643
]
] | pbe | true | 4 | agm005266099-pbe-31 | 31 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62209805,
0,
0
],
[
0,
9.03332949,
0.07797794
],
[
0,
0.1488528,
10.5118106
]
] | agm005266099 | [
[
4.977478080137955,
8.451951522187056,
6.549044850318231
],
[
5.051737161913986,
8.242617336289019,
1.3345080421762847
],
[
6.579527561580672,
6.703506454112451,
9.289572554051567
],
[
3.327416401203321,
6.725055649832983,
9.363494008702265
],
[
3.435386597522488,
6.725848006554513,
3.894976506956328
],
[
0.124337572522488,
2.4563342834454867,
6.6948120330436725
],
[
3.2684785365806728,
2.4786758358875494,
1.300215985948434
],
[
0.016367376203321498,
2.4571266401670164,
1.226294531297735
],
[
1.740688136913986,
0.9395649537109809,
9.255280497823716
],
[
1.6664290551379546,
0.7302307678129452,
4.0407436896817694
],
[
1.618557842113524,
5.9347270091298805,
6.341429119980541
],
[
1.5973510366552623,
5.94825556754927,
1.352076605393312
],
[
4.9084000616552625,
3.233926722450729,
9.237711934606688
],
[
4.929606867113524,
3.2474552808701196,
4.24835942001946
],
[
4.960601265931647,
5.378189828975589,
6.776834987188097
],
[
4.947755587692296,
5.240756880198384,
1.578303630296314
],
[
1.6367065626922954,
3.9414254098016164,
9.011484909703686
],
[
1.6495522409316465,
3.8039924610244116,
3.812953552811904
],
[
1.637301160876205,
8.42484907474919,
6.796395471485219
],
[
1.6915608443314314,
8.594286289419491,
1.461986677975165
],
[
5.002609869331431,
0.5878960005805095,
9.127801862024835
],
[
4.948350185876205,
0.7573332152508099,
3.793393068514782
],
[
4.963674780299593,
8.32577133730943,
9.137982068958221
],
[
4.820018031367996,
8.549376462530955,
3.6617249854010603
],
[
1.7019441616318705,
7.91655370590872,
5.589150389802672
],
[
1.6306988628993746,
7.9886875822845935,
0.3002590589352554
],
[
1.6978499832914777,
7.538183328339461,
7.7746706922475255
],
[
1.773031390883913,
7.8757176691904744,
2.537119203489019
],
[
6.2236366758473665,
6.243495972719622,
6.469514385793148
],
[
3.73392693553573,
6.2091334751676746,
6.291642849492646
],
[
6.168575321202207,
6.141509854145437,
1.265098735532747
],
[
3.70441092010727,
6.1417773809128064,
1.3164192119793074
],
[
1.6355254452840975,
5.222491519160078,
9.8599938017347
],
[
1.7306677768076673,
5.174136511452115,
4.542285163714905
],
[
4.876684119033612,
5.142206518987582,
8.307173283440974
],
[
4.929335890861318,
4.829971219370668,
3.096211817410473
],
[
1.6182868658613179,
4.352211070629332,
7.493576722589528
],
[
1.565635094033612,
4.039975771012418,
2.2826152565590245
],
[
5.0417168018076675,
4.008045778547885,
6.0475033762850945
],
[
4.946574470284097,
3.9596907708399214,
0.729794738265302
],
[
2.8575262962022068,
3.0406724358545625,
9.324689804467253
],
[
0.39336189510727,
3.040404909087194,
9.273369328020694
],
[
2.9125876508473665,
2.938686317280377,
4.120274154206852
],
[
0.42287791053573,
2.973048814832325,
4.298145690507354
],
[
5.084080415883912,
1.3064646208095256,
8.05266933651098
],
[
5.008899008291477,
1.6439989616605393,
2.8151178477524756
],
[
4.941747887899375,
1.193494707715406,
10.289529481064744
],
[
5.012993186631871,
1.2656285840912802,
5.000638150197329
],
[
1.508969006367996,
0.6328058274690447,
6.928063554598941
],
[
1.652625755299593,
0.8564109526905683,
1.4518064710417806
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.59248751,
0,
0
],
[
0,
0.37349173,
0.19744515
],
[
0,
0.19744531,
-0.08921452
]
] | -328.713911 | -356.973911 | [
[
-0.00084896,
0.00974906,
0.00486585
],
[
0.00081044,
0.00093125,
-0.02774263
],
[
0.00883933,
-0.00139965,
-0.00229596
],
[
-0.00969729,
-0.00415591,
-0.00224895
],
[
-0.00800208,
-0.00022751,
-0.00659485
],
[
-0.00800208,
0.00022751,
0.00659485
],
[
0.00883933,
0.00139965,
0.00229596
],
[
-0.00969729,
0.00415591,
0.00224895
],
[
0.00081044,
-0.00093125,
0.02774263
],
[
-0.00084896,
-0.00974906,
-0.00486585
],
[
0.0210763,
0.04850536,
0.03888496
],
[
-0.00439317,
-0.00975152,
-0.02649016
],
[
-0.00439317,
0.00975152,
0.02649016
],
[
0.0210763,
-0.04850536,
-0.03888496
],
[
0.01658167,
-0.0199832,
0.02528517
],
[
0.00363142,
-0.0403709,
-0.02165601
],
[
0.00363142,
0.0403709,
0.02165601
],
[
0.01658167,
0.0199832,
-0.02528517
],
[
-0.00317495,
-0.02514054,
0.00941541
],
[
-0.03164979,
0.00499532,
-0.01984356
],
[
-0.03164979,
-0.00499532,
0.01984356
],
[
-0.00317495,
0.02514054,
-0.00941541
],
[
0.01248695,
0.00397244,
-0.00904582
],
[
0.00288464,
-0.01053166,
-0.0279319
],
[
0.00440031,
0.02432886,
0.05336066
],
[
0.01402206,
-0.02050943,
0.0156039
],
[
0.00320301,
-0.00395922,
-0.01446169
],
[
-0.00557211,
-0.00682763,
0.01040654
],
[
-0.03175356,
-0.001001,
0.0031245
],
[
0.03139849,
-0.01422509,
0.00994645
],
[
0.01049665,
0.02431613,
-0.01541482
],
[
0.01198547,
-0.00842891,
0.00109313
],
[
-0.01381293,
0.00412164,
0.02329757
],
[
-0.01247766,
0.00416394,
0.01015919
],
[
-0.00956754,
0.02789297,
-0.0234929
],
[
-0.01086672,
0.00903502,
0.07539593
],
[
-0.01086672,
-0.00903502,
-0.07539593
],
[
-0.00956754,
-0.02789297,
0.0234929
],
[
-0.01247766,
-0.00416394,
-0.01015919
],
[
-0.01381293,
-0.00412164,
-0.02329757
],
[
0.01049665,
-0.02431613,
0.01541482
],
[
0.01198547,
0.00842891,
-0.00109313
],
[
-0.03175356,
0.001001,
-0.0031245
],
[
0.03139849,
0.01422509,
-0.00994645
],
[
-0.00557211,
0.00682763,
-0.01040654
],
[
0.00320301,
0.00395922,
0.01446169
],
[
0.01402206,
0.02050943,
-0.0156039
],
[
0.00440031,
-0.02432886,
-0.05336066
],
[
0.00288464,
0.01053166,
0.0279319
],
[
0.01248695,
-0.00397244,
0.00904582
]
] | pbe | true | 4 | agm005266099-pbe-32 | 32 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62141959,
0,
0
],
[
0,
9.03137208,
0.0791495
],
[
0,
0.1501546,
10.51519825
]
] | agm005266099 | [
[
4.977322628729506,
8.451134575467437,
6.55334067765384
],
[
5.051998734008742,
8.241355653308192,
1.3320505045119173
],
[
6.578534045813684,
6.701693484041839,
9.291959887464055
],
[
3.3278456978279407,
6.723586291156646,
9.367325485410536
],
[
3.43564677889007,
6.725773315131838,
3.896364084247385
],
[
0.12493698389006991,
2.4557533648681624,
6.697983665752615
],
[
3.267824250813684,
2.479833195958161,
1.302387862535945
],
[
0.0171359028279405,
2.4579403888433546,
1.2270222645894624
],
[
1.7412889390087423,
0.9401710266918084,
9.262297245488083
],
[
1.6666128337295059,
0.7303921045325633,
4.04100707234616
],
[
1.6187842673908628,
5.934180190275195,
6.343178518393952
],
[
1.5979056733538708,
5.9466669787752355,
1.3547014411481373
],
[
4.9086154683538705,
3.2348597012247655,
9.239646308851862
],
[
4.929494062390863,
3.2473464897248046,
4.251169231606048
],
[
4.959907765494239,
5.377216618262594,
6.779544833035126
],
[
4.947500814323281,
5.239611995091629,
1.5790789897575574
],
[
1.6367910193232802,
3.941914684908372,
9.015268760242442
],
[
1.6491979704942386,
3.8043100617374073,
3.8148029169648723
],
[
1.6369621168054858,
8.42343176503622,
6.804343934882139
],
[
1.6904562346021164,
8.592185741886372,
1.4625200479803349
],
[
5.001166029602117,
0.5893409381136296,
9.131827702019665
],
[
4.947671911805486,
0.7580949149637792,
3.79000381511786
],
[
4.964021785913897,
8.325456980213684,
9.143682258619249
],
[
4.817846598688903,
8.546649952056919,
3.656399656109518
],
[
1.7024735814443992,
7.918379303105364,
5.596019017212618
],
[
1.630789563249492,
7.98515703703024,
0.3017262660181175
],
[
1.6980742440546073,
7.535147331992014,
7.7788008394271815
],
[
1.7712670189172917,
7.873918136690066,
2.5387929412247123
],
[
6.223301108944598,
6.242703278318125,
6.47212076302318
],
[
3.7342370467332846,
6.207212098929144,
6.291634479229662
],
[
6.167656685136116,
6.141109272973741,
1.2646355010390575
],
[
3.7036946232330785,
6.141108131287354,
1.3175995937713023
],
[
1.6334325690930362,
5.2222368802215975,
9.863971228450154
],
[
1.7312651691766168,
5.174486134801598,
4.542511497528847
],
[
4.874868343986302,
5.142808925891443,
8.309971298368996
],
[
4.92969985611172,
4.828907617594527,
3.0969213684073496
],
[
1.61899006111172,
4.3526190624054735,
7.497426381592649
],
[
1.5641585489863015,
4.038717754108557,
2.2843764516310023
],
[
5.0419749641766165,
4.007040545198403,
6.051836252471153
],
[
4.944142364093036,
3.9592897997784045,
0.730376521549845
],
[
2.8569468901361157,
3.04041740702626,
9.329712248960941
],
[
0.3929848282330786,
3.0404185487126463,
9.276748156228695
],
[
2.9125913139445987,
2.938823401681875,
4.12222698697682
],
[
0.423527251733284,
2.9743145810708578,
4.3027132707703375
],
[
5.081976813917293,
1.307608543309934,
8.055554808775288
],
[
5.008784039054607,
1.646379348007987,
2.8155469105728175
],
[
4.941499358249492,
1.1963696429697603,
10.29262148398188
],
[
5.013183376444399,
1.2631473768946375,
4.998328732787383
],
[
1.5071368036889023,
0.634876727943082,
6.937948093890482
],
[
1.6533119909138974,
0.8560696997863184,
1.45066549138075
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.59943819,
0,
0
],
[
0,
0.11154993,
0.11172635
],
[
0,
0.11172639,
0.11748257
]
] | -328.71466 | -356.97466 | [
[
-0.00084548,
0.01387295,
0.00261539
],
[
-0.00056033,
-0.00423723,
-0.02739198
],
[
0.00844919,
0.00012432,
0.00137148
],
[
-0.01347606,
-0.00484135,
0.00327748
],
[
-0.00683284,
-0.00111825,
-0.00995011
],
[
-0.00683284,
0.00111825,
0.00995011
],
[
0.00844919,
-0.00012432,
-0.00137148
],
[
-0.01347606,
0.00484135,
-0.00327748
],
[
-0.00056033,
0.00423723,
0.02739198
],
[
-0.00084548,
-0.01387295,
-0.00261539
],
[
0.02155311,
0.04336734,
0.03730635
],
[
-0.01200463,
-0.00386165,
-0.03666106
],
[
-0.01200463,
0.00386165,
0.03666106
],
[
0.02155311,
-0.04336734,
-0.03730635
],
[
0.03475135,
-0.00265504,
0.02252168
],
[
-0.0127115,
-0.00483839,
-0.02480923
],
[
-0.0127115,
0.00483839,
0.02480923
],
[
0.03475135,
0.00265504,
-0.02252168
],
[
-0.01469771,
0.11106731,
-0.01202242
],
[
-0.01111091,
-0.02661275,
0.01684388
],
[
-0.01111091,
0.02661275,
-0.01684388
],
[
-0.01469771,
-0.11106731,
0.01202242
],
[
0.00389069,
-0.00608659,
-0.00528906
],
[
0.01801105,
0.11237628,
-0.00487211
],
[
0.00172055,
0.02792066,
0.03113748
],
[
0.00875247,
-0.01089013,
0.01084947
],
[
0.0070199,
-0.02998651,
0.03762502
],
[
-0.01326459,
0.01084466,
-0.00869788
],
[
-0.03581569,
-0.00559053,
0.00723538
],
[
0.01519956,
-0.00209733,
0.01421165
],
[
0.01187051,
0.00836674,
-0.01023372
],
[
0.022239,
-0.01895164,
0.00697828
],
[
-0.00136928,
0.01756389,
0.03419596
],
[
-0.01303243,
0.03050045,
0.03152412
],
[
-0.00894614,
0.0314824,
-0.02278394
],
[
-0.00878978,
0.00468186,
0.08490909
],
[
-0.00878978,
-0.00468186,
-0.08490909
],
[
-0.00894614,
-0.0314824,
0.02278394
],
[
-0.01303243,
-0.03050045,
-0.03152412
],
[
-0.00136928,
-0.01756389,
-0.03419596
],
[
0.01187051,
-0.00836674,
0.01023372
],
[
0.022239,
0.01895164,
-0.00697828
],
[
-0.03581569,
0.00559053,
-0.00723538
],
[
0.01519956,
0.00209733,
-0.01421165
],
[
-0.01326459,
-0.01084466,
0.00869788
],
[
0.0070199,
0.02998651,
-0.03762502
],
[
0.00875247,
0.01089013,
-0.01084947
],
[
0.00172055,
-0.02792066,
-0.03113748
],
[
0.01801105,
-0.11237628,
0.00487211
],
[
0.00389069,
0.00608659,
0.00528906
]
] | pbe | true | 4 | agm005266099-pbe-33 | 33 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.62075369,
0,
0
],
[
0,
9.03044426,
0.07983475
],
[
0,
0.15092082,
10.51704552
]
] | agm005266099 | [
[
4.97699632978347,
8.450988090288881,
6.555719423023212
],
[
5.05188665411022,
8.24074745749678,
1.3305909808820413
],
[
6.577793473116623,
6.700902743842674,
9.293351964769277
],
[
3.327771418754663,
6.722923153346585,
9.369482482924246
],
[
3.435547490112402,
6.72581815631652,
3.897075243644486
],
[
0.125170645112402,
2.455546923683479,
6.699805026355514
],
[
3.267416628116623,
2.4804623361573257,
1.3035283052307223
],
[
0.0173945737546632,
2.458441926653415,
1.2273977870757538
],
[
1.74150980911022,
0.9406176225032193,
9.266289289117958
],
[
1.6666194847834694,
0.7303769897111191,
4.041160846976789
],
[
1.6190423515219081,
5.934447951513886,
6.344571820348072
],
[
1.5979934527680493,
5.945873944051986,
1.3557485144441053
],
[
4.90837029776805,
3.235491135948014,
9.241131755555895
],
[
4.929419196521908,
3.246917128486114,
4.2523084496519274
],
[
4.959666043547136,
5.37679636512591,
6.7812824633661934
],
[
4.947004249360233,
5.23903352493564,
1.5792884022656817
],
[
1.6366274043602325,
3.9423315550643596,
9.017591867734318
],
[
1.6492891985471363,
3.80456871487409,
3.8155978066338063
],
[
1.6365600712952053,
8.423964177423688,
6.8084598204561395
],
[
1.6896932748458775,
8.590922483486075,
1.463056284241551
],
[
5.000070119845877,
0.5904425965139238,
9.133823985758447
],
[
4.946936916295205,
0.7574009025763112,
3.78842044954386
],
[
4.964003100666845,
8.32538908017287,
9.146728201065931
],
[
4.816679943367998,
8.546493252385563,
3.6537145819514616
],
[
1.7026826639253625,
7.919724579094516,
5.600000406901641
],
[
1.6308472877662519,
7.983300364302728,
0.30266666535910686
],
[
1.6981800879634044,
7.533414581489675,
7.781452712058539
],
[
1.7701382791034646,
7.87319339018286,
2.5396617541860476
],
[
6.222467487497322,
6.2423512713717795,
6.47365466019206
],
[
3.7343728244392236,
6.206311569642759,
6.291888710434658
],
[
6.1670090752507205,
6.141053671934274,
1.2643593993136266
],
[
3.703374190832496,
6.140637334270439,
1.3183462196137243
],
[
1.6322618117921204,
5.222418376862631,
9.866508696554744
],
[
1.7313582074773428,
5.175062542548033,
4.5430370936869435
],
[
4.873608692594074,
5.143558861541746,
8.311306949264797
],
[
4.929562933084518,
4.828477592575123,
3.0982213082932475
],
[
1.6191860880845181,
4.352887487424876,
7.498658961706753
],
[
1.5632318475940734,
4.037806218458254,
2.2855733207352036
],
[
5.041735052477343,
4.006302537451966,
6.053843176313057
],
[
4.942638656792121,
3.958946703137368,
0.7303715734452567
],
[
2.856632230250721,
3.0403114080657256,
9.332520870686373
],
[
0.39299734583249596,
3.0407277457295607,
9.278534050386275
],
[
2.912090642497321,
2.9390138086282196,
4.123225609807939
],
[
0.4239959794392236,
2.9750535103572413,
4.304991559565342
],
[
5.0805151241034645,
1.308171689817139,
8.057218515813952
],
[
5.008556932963404,
1.647950498510325,
2.8154275579414603
],
[
4.941224132766251,
1.1980647156972712,
10.294213604640893
],
[
5.0130595089253625,
1.2616405009054836,
4.99687986309836
],
[
1.5063030983679977,
0.634871827614437,
6.943165688048538
],
[
1.6536262556668444,
0.8559759998271287,
1.4501520689340675
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.39278129,
0,
0
],
[
0,
0.36667208,
0.12498182
],
[
0,
0.12498186,
0.0971726
]
] | -328.715609 | -356.975609 | [
[
-0.001621,
0.01333391,
0.00300945
],
[
-0.00129239,
-0.00566337,
-0.02630464
],
[
0.00825088,
0.00294857,
0.00213321
],
[
-0.01498486,
-0.0031308,
0.0035307
],
[
-0.00607106,
-0.0040471,
-0.00915313
],
[
-0.00607106,
0.0040471,
0.00915313
],
[
0.00825088,
-0.00294857,
-0.00213321
],
[
-0.01498486,
0.0031308,
-0.0035307
],
[
-0.00129239,
0.00566337,
0.02630464
],
[
-0.001621,
-0.01333391,
-0.00300945
],
[
0.02325686,
0.04232335,
0.03543725
],
[
-0.01563053,
-0.00384961,
-0.03821455
],
[
-0.01563053,
0.00384961,
0.03821455
],
[
0.02325686,
-0.04232335,
-0.03543725
],
[
0.02396265,
-0.00812154,
-0.00671206
],
[
-0.00474375,
-0.00145691,
0.00473113
],
[
-0.00474375,
0.00145691,
-0.00473113
],
[
0.02396265,
0.00812154,
0.00671206
],
[
-0.00483987,
0.04472254,
-0.00627256
],
[
0.00112214,
-0.01761951,
0.02278224
],
[
0.00112214,
0.01761951,
-0.02278224
],
[
-0.00483987,
-0.04472254,
0.00627256
],
[
-0.00107924,
0.00198567,
-0.00137642
],
[
0.01216849,
0.06288465,
-0.01253793
],
[
0.00003925,
0.03134416,
0.00863299
],
[
0.0054735,
-0.0064972,
0.00828379
],
[
0.00587654,
-0.01974138,
0.03989064
],
[
-0.01578648,
0.00905831,
-0.00423874
],
[
-0.02032349,
0.00056015,
0.0059968
],
[
0.00697655,
0.00421446,
0.01539756
],
[
0.00529453,
-0.00512044,
-0.00592594
],
[
0.01531855,
-0.01698221,
0.0070209
],
[
0.00535712,
0.01484807,
0.0312994
],
[
-0.01212128,
0.03056864,
0.02993204
],
[
-0.00739747,
0.02378993,
-0.00230362
],
[
-0.00720562,
0.01276119,
0.04917458
],
[
-0.00720562,
-0.01276119,
-0.04917458
],
[
-0.00739747,
-0.02378993,
0.00230362
],
[
-0.01212128,
-0.03056864,
-0.02993204
],
[
0.00535712,
-0.01484807,
-0.0312994
],
[
0.00529453,
0.00512044,
0.00592594
],
[
0.01531855,
0.01698221,
-0.0070209
],
[
-0.02032349,
-0.00056015,
-0.0059968
],
[
0.00697655,
-0.00421446,
-0.01539756
],
[
-0.01578648,
-0.00905831,
0.00423874
],
[
0.00587654,
0.01974138,
-0.03989064
],
[
0.0054735,
0.0064972,
-0.00828379
],
[
0.00003925,
-0.03134416,
-0.00863299
],
[
0.01216849,
-0.06288465,
0.01253793
],
[
-0.00107924,
-0.00198567,
0.00137642
]
] | pbe | true | 4 | agm005266099-pbe-34 | 34 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61932596,
0,
0
],
[
0,
9.02845496,
0.08130393
],
[
0,
0.1525636,
10.52100613
]
] | agm005266099 | [
[
4.976296529606902,
8.450674116976229,
6.560819999408577
],
[
5.051646302807369,
8.239442584863223,
1.3274600756492354
],
[
6.576205751092032,
6.699207474533392,
9.296335832895984
],
[
3.3276119442731362,
6.721501749410521,
9.374107105341658
],
[
3.4353345901731376,
6.725913871017544,
3.8985997756091093
],
[
0.1256716101731376,
2.4551046889824555,
6.7037102843908905
],
[
3.266542771092032,
2.4818110854666076,
1.3059742271040153
],
[
0.017948964273136,
2.4595168105894794,
1.2282029546583422
],
[
1.7419833228073691,
0.9415759751367759,
9.274849984350764
],
[
1.6666335496069011,
0.7303444430237704,
4.041490060591423
],
[
1.6195956264362472,
5.935021643664204,
6.3475592142191575
],
[
1.598181511216311,
5.944173959856596,
1.3579937550386998
],
[
4.907844491216311,
3.236844600143403,
9.2443163049613
],
[
4.929258606436248,
3.2459969163357956,
4.254750845780844
],
[
4.95914770945581,
5.3758955560107555,
6.785008042037791
],
[
4.945939638821746,
5.237793088010598,
1.5797371343859474
],
[
1.6362766588217454,
3.9432254719894004,
9.022572925614053
],
[
1.6494847294558102,
3.8051230039892436,
3.817302017962208
],
[
1.6356981297328412,
8.425105998980898,
6.817286450743815
],
[
1.6880578585888162,
8.588214094364597,
1.4642054565087654
],
[
4.997720838588816,
0.5928044656354016,
9.138104603491236
],
[
4.945361109732842,
0.7559125610191008,
3.7850236092561844
],
[
4.963962871932153,
8.325243584576498,
9.153259504726432
],
[
4.814178844504744,
8.546155830050736,
3.6479547302200643
],
[
1.7031307919255916,
7.922608757521276,
5.608539035018328
],
[
1.6309709380985074,
7.979320313372481,
0.30468307747881773
],
[
1.6984067775677183,
7.529700337067271,
7.787138589193742
],
[
1.7677186002072531,
7.871639381335301,
2.541524240020367
],
[
6.22068036372198,
6.241596645848161,
6.47694345939397
],
[
3.7346638197473174,
6.204380918484128,
6.29243270317419
],
[
6.165620611806921,
6.140933817256863,
1.2637667334249345
],
[
3.702687246093009,
6.139627882730513,
1.3199470615029913
],
[
1.6297519892229733,
5.222807682524353,
9.87194951818767
],
[
1.731557619647331,
5.176297666873099,
4.544163580068181
],
[
4.870908387586472,
5.1451663411637885,
8.314170451550266
],
[
4.929269197357783,
4.827555717972758,
3.1010085847606117
],
[
1.6196062173577834,
4.353462842027241,
7.501301475239388
],
[
1.5612454075864726,
4.035852218836212,
2.288139608449734
],
[
5.041220599647331,
4.0047208931269,
6.058146479931819
],
[
4.939414969222974,
3.9582108774756457,
0.7303605418123298
],
[
2.8559576318069215,
3.0400847427431374,
9.338543326575067
],
[
0.3930242660930092,
3.041390677269487,
9.282362998497009
],
[
2.91101738372198,
2.9394219141518385,
4.125366600606029
],
[
0.42500083974731756,
2.976637641515871,
4.309877356825809
],
[
5.077381580207254,
1.3093791786646982,
8.060785819979632
],
[
5.008069757567719,
1.6513182229327277,
2.8151714708062565
],
[
4.9406339180985075,
1.2016982466275192,
10.297626982521184
],
[
5.012793771925591,
1.2584098024787238,
4.993771024981672
],
[
1.504515864504744,
0.6348627299492632,
6.9543553297799345
],
[
1.6542998919321525,
0.8557749754235023,
1.4490505552735686
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.04122993,
0,
0
],
[
0,
0.92227966,
0.15843353
],
[
0,
0.15843346,
0.06975026
]
] | -328.716187 | -356.976187 | [
[
-0.00330084,
0.01236045,
0.00414588
],
[
-0.00242701,
-0.00839728,
-0.02665173
],
[
0.00731698,
0.00819625,
0.00271493
],
[
-0.01792974,
-0.00016858,
0.00430019
],
[
-0.00429374,
-0.00976961,
-0.0075953
],
[
-0.00429374,
0.00976961,
0.0075953
],
[
0.00731698,
-0.00819625,
-0.00271493
],
[
-0.01792974,
0.00016858,
-0.00430019
],
[
-0.00242701,
0.00839728,
0.02665173
],
[
-0.00330084,
-0.01236045,
-0.00414588
],
[
0.02758774,
0.04057144,
0.03046286
],
[
-0.02283246,
-0.00272763,
-0.04228958
],
[
-0.02283246,
0.00272763,
0.04228958
],
[
0.02758774,
-0.04057144,
-0.03046286
],
[
0.00042348,
-0.01988438,
-0.06927811
],
[
0.01232573,
0.00504234,
0.067646
],
[
0.01232573,
-0.00504234,
-0.067646
],
[
0.00042348,
0.01988438,
0.06927811
],
[
0.01646171,
-0.09877609,
0.00478197
],
[
0.02719337,
0.00136966,
0.03573148
],
[
0.02719337,
-0.00136966,
-0.03573148
],
[
0.01646171,
0.09877609,
-0.00478197
],
[
-0.01202618,
0.0191469,
0.00655942
],
[
-0.00054909,
-0.04363607,
-0.02873545
],
[
-0.00372568,
0.0386437,
-0.03963841
],
[
-0.00199067,
0.0027842,
0.00293521
],
[
0.00323524,
0.00287525,
0.04394273
],
[
-0.02107251,
0.00551773,
0.00570182
],
[
0.01307362,
0.01410161,
0.00329271
],
[
-0.0110076,
0.01799971,
0.01823236
],
[
-0.00805054,
-0.03411454,
0.00301369
],
[
-0.00032154,
-0.01273957,
0.00746669
],
[
0.01992131,
0.00843486,
0.02486186
],
[
-0.01034399,
0.03062775,
0.02702202
],
[
-0.00368571,
0.00736319,
0.04157719
],
[
-0.00398189,
0.03004409,
-0.02703004
],
[
-0.00398189,
-0.03004409,
0.02703004
],
[
-0.00368571,
-0.00736319,
-0.04157719
],
[
-0.01034399,
-0.03062775,
-0.02702202
],
[
0.01992131,
-0.00843486,
-0.02486186
],
[
-0.00805054,
0.03411454,
-0.00301369
],
[
-0.00032154,
0.01273957,
-0.00746669
],
[
0.01307362,
-0.01410161,
-0.00329271
],
[
-0.0110076,
-0.01799971,
-0.01823236
],
[
-0.02107251,
-0.00551773,
-0.00570182
],
[
0.00323524,
-0.00287525,
-0.04394273
],
[
-0.00199067,
-0.0027842,
-0.00293521
],
[
-0.00372568,
-0.0386437,
0.03963841
],
[
-0.00054909,
0.04363607,
0.02873545
],
[
-0.01202618,
-0.0191469,
-0.00655942
]
] | pbe | true | 4 | agm005266099-pbe-35 | 35 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61962983,
0,
0
],
[
0,
9.02887835,
0.08099124
],
[
0,
0.15221396,
10.52016318
]
] | agm005266099 | [
[
4.976445472143737,
8.45074093554388,
6.559734479633015
],
[
5.051697424051177,
8.239720251150947,
1.3281264125948293
],
[
6.576543652381004,
6.699568245112054,
9.295700722372722
],
[
3.3276458808915796,
6.721804253616508,
9.373122781651103
],
[
3.4353798930007415,
6.72589348594826,
3.898275319906343
],
[
0.1255649780007414,
2.455198824051739,
6.702879100093657
],
[
3.2667287373810043,
2.481524064887945,
1.3054536976272781
],
[
0.017830965891579502,
2.4592880563834907,
1.228031638348898
],
[
1.7418825090511767,
0.941372058849052,
9.273028007405172
],
[
1.6666305571437368,
0.7303513744561192,
4.041419940366986
],
[
1.619477874723874,
5.934899558446812,
6.346923371662122
],
[
1.598141483855818,
5.944535764608691,
1.3575159069163183
],
[
4.907956398855818,
3.2365565453913088,
9.243638513083683
],
[
4.929292789723874,
3.246192751553186,
4.254231048337879
],
[
4.95925806666423,
5.376087245047063,
6.784215091040601
],
[
4.946166226160544,
5.238057088548159,
1.5796415442301237
],
[
1.6363513111605439,
3.9430352214518405,
9.021512875769877
],
[
1.64944315166423,
3.805005064952937,
3.8169393289594
],
[
1.6358815822278072,
8.42486301589873,
6.815407973573083
],
[
1.6884058956658201,
8.588790544419192,
1.4639609176824109
],
[
4.99822081066582,
0.5923017655808073,
9.13719350231759
],
[
4.945696497227807,
0.75622929410127,
3.785746446426917
],
[
4.963971441692085,
8.325274566617523,
9.151869452726796
],
[
4.814711167733367,
8.546227528877008,
3.6491804955100413
],
[
1.7030354099827167,
7.921994922540934,
5.606721878792621
],
[
1.630944596104295,
7.980167465574048,
0.3042538589556738
],
[
1.698358509115225,
7.530490855191022,
7.785928483406685
],
[
1.7682336004969494,
7.871970107812129,
2.541127867744495
],
[
6.221060726402331,
6.241757283292043,
6.47624349978452
],
[
3.734601856894964,
6.204791797802961,
6.292316919039467
],
[
6.165916164888708,
6.140959335101461,
1.263892889988628
],
[
3.7028334589852148,
6.139842719565717,
1.3196063101220141
],
[
1.630286207721403,
5.222724771915856,
9.870791525886256
],
[
1.7315151757929221,
5.176034766290254,
4.543923840605676
],
[
4.871483099044395,
5.14482417828826,
8.313560908785755
],
[
4.929331713147274,
4.8277518659510745,
3.100415341543466
],
[
1.6195167981472745,
4.353340444048925,
7.500739078456535
],
[
1.5616681840443958,
4.036268131711739,
2.287593511214247
],
[
5.041330090792922,
4.005057543709745,
6.057230579394325
],
[
4.940101122721403,
3.9583675380841425,
0.7303628941137444
],
[
2.856101249888709,
3.0401329748985386,
9.337261530011373
],
[
0.3930185439852144,
3.041249590434282,
9.281548109877987
],
[
2.9112458114023307,
2.939335026707957,
4.124910920215481
],
[
0.424786941894964,
2.9763005121970387,
4.308837500960533
],
[
5.078048515496949,
1.3091222021878697,
8.060026552255506
],
[
5.008173424115225,
1.6506014548089778,
2.8152259365933165
],
[
4.940759511104295,
1.200924844425951,
10.296900561044326
],
[
5.0128503249827165,
1.2590973874590667,
4.99443254120738
],
[
1.504896252733367,
0.6348647811229915,
6.95197392448996
],
[
1.6541565266920848,
0.855817743382478,
1.4492849672732047
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-0.05316466,
0,
0
],
[
0,
0.80719836,
0.15157061
],
[
0,
0.15157059,
0.07725725
]
] | -328.716228 | -356.976228 | [
[
-0.00293915,
0.01257487,
0.00392369
],
[
-0.00214478,
-0.00779312,
-0.02686268
],
[
0.00748998,
0.00701299,
0.00244656
],
[
-0.01729916,
-0.0008591,
0.00415484
],
[
-0.00463199,
-0.00848102,
-0.0079409
],
[
-0.00463199,
0.00848102,
0.0079409
],
[
0.00748998,
-0.00701299,
-0.00244656
],
[
-0.01729916,
0.0008591,
-0.00415484
],
[
-0.00214478,
0.00779312,
0.02686268
],
[
-0.00293915,
-0.01257487,
-0.00392369
],
[
0.02661965,
0.04090889,
0.03156415
],
[
-0.02123573,
-0.00263912,
-0.0418122
],
[
-0.02123573,
0.00263912,
0.0418122
],
[
0.02661965,
-0.04090889,
-0.03156415
],
[
0.00542714,
-0.01738224,
-0.05589346
],
[
0.00868566,
0.00347372,
0.05439243
],
[
0.00868566,
-0.00347372,
-0.05439243
],
[
0.00542714,
0.01738224,
0.05589346
],
[
0.01187187,
-0.06792245,
0.00271536
],
[
0.02160091,
-0.00276833,
0.03289128
],
[
0.02160091,
0.00276833,
-0.03289128
],
[
0.01187187,
0.06792245,
-0.00271536
],
[
-0.00967352,
0.01544119,
0.00504919
],
[
0.00217971,
-0.02099572,
-0.02523093
],
[
-0.00292699,
0.03713773,
-0.02939018
],
[
-0.00041745,
0.0006735,
0.00413565
],
[
0.00379512,
-0.00204682,
0.04327706
],
[
-0.0199133,
0.00625032,
0.00361596
],
[
0.0059139,
0.0111561,
0.00390439
],
[
-0.00713304,
0.0150527,
0.01763656
],
[
-0.0051196,
-0.02787956,
0.00098829
],
[
0.00282867,
-0.01359804,
0.00748544
],
[
0.01674056,
0.00970939,
0.02620666
],
[
-0.01069536,
0.03059349,
0.02764057
],
[
-0.00433824,
0.01093759,
0.03216134
],
[
-0.00468486,
0.02648508,
-0.0109975
],
[
-0.00468486,
-0.02648508,
0.0109975
],
[
-0.00433824,
-0.01093759,
-0.03216134
],
[
-0.01069536,
-0.03059349,
-0.02764057
],
[
0.01674056,
-0.00970939,
-0.02620666
],
[
-0.0051196,
0.02787956,
-0.00098829
],
[
0.00282867,
0.01359804,
-0.00748544
],
[
0.0059139,
-0.0111561,
-0.00390439
],
[
-0.00713304,
-0.0150527,
-0.01763656
],
[
-0.0199133,
-0.00625032,
-0.00361596
],
[
0.00379512,
0.00204682,
-0.04327706
],
[
-0.00041745,
-0.0006735,
-0.00413565
],
[
-0.00292699,
-0.03713773,
0.02939018
],
[
0.00217971,
0.02099572,
0.02523093
],
[
-0.00967352,
-0.01544119,
-0.00504919
]
] | pbe | true | 4 | agm005266099-pbe-36 | 36 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61904393,
0,
0
],
[
0,
9.02889209,
0.08170228
],
[
0,
0.15302822,
10.52177477
]
] | agm005266099 | [
[
4.976108663766216,
8.451624085574945,
6.561938506173227
],
[
5.05154742981653,
8.239843337316008,
1.326702799786299
],
[
6.575998235419592,
6.699738651981664,
9.297065774569113
],
[
3.3273310322171796,
6.7219761832893115,
9.375142505448505
],
[
3.435215822088839,
6.726456699602015,
3.898894283743289
],
[
0.1256938570888389,
2.4554636103979846,
6.704582766256712
],
[
3.266476270419592,
2.4821816580183347,
1.3064112754308899
],
[
0.0178090672171794,
2.4599441267106874,
1.2283345445514962
],
[
1.7420254648165305,
0.9420769726839908,
9.276774250213702
],
[
1.6665866987662168,
0.7302962244250549,
4.041538543826774
],
[
1.6200425747070462,
5.9362885233716876,
6.348648388263201
],
[
1.5979165008482814,
5.944380094457395,
1.3579182280345126
],
[
4.907438465848282,
3.237540215542606,
9.245558821965489
],
[
4.929564539707046,
3.2456317866283118,
4.254828661736799
],
[
4.959104604671804,
5.376077233271115,
6.785030918368716
],
[
4.945847123013089,
5.238103818046179,
1.5806501951142222
],
[
1.6363251580130889,
3.943816491953821,
9.022826854885778
],
[
1.6495826396718039,
3.805843076728885,
3.8184461316312843
],
[
1.6357023721697153,
8.42521472996896,
6.819029004722487
],
[
1.6880612601309515,
8.588474946280279,
1.464999860968014
],
[
4.997583225130952,
0.5934453637197207,
9.138477189031985
],
[
4.945224337169715,
0.7567055800310389,
3.7844480452775144
],
[
4.9637966463424625,
8.326292422775586,
9.154658091687368
],
[
4.81375265044394,
8.546606959445345,
3.646793119971609
],
[
1.7031582402882528,
7.924379421512387,
5.60977826803477
],
[
1.630977235279406,
7.979338817785066,
0.30521617074744584
],
[
1.6984875781294875,
7.529809654057571,
7.788886912647471
],
[
1.767023674217401,
7.87217613552977,
2.5420408281150593
],
[
6.220419290264073,
6.242260340527369,
6.477714719468205
],
[
3.7345957085662533,
6.204889759385285,
6.2929178213567765
],
[
6.165278418139057,
6.141083497637071,
1.2637882162931888
],
[
3.702587004977363,
6.1398198635648065,
1.3204331849035948
],
[
1.6295399760804459,
5.223615026691587,
9.873404203663762
],
[
1.731436847860831,
5.177443405700787,
4.544853338639507
],
[
4.870359243656814,
5.146167236962097,
8.315250007651992
],
[
4.929127484236348,
4.82822266771767,
3.101440806339124
],
[
1.619605519236348,
4.353697642282329,
7.502036243660877
],
[
1.5608372786568145,
4.035753073037902,
2.2882270423480096
],
[
5.040958812860831,
4.004476904299213,
6.058623711360493
],
[
4.939061941080446,
3.958305283308412,
0.730072846336239
],
[
2.855756453139058,
3.0408368123629277,
9.339688833706811
],
[
0.3930650399773628,
3.042100446435193,
9.283043865096406
],
[
2.9108973252640733,
2.9396599694726304,
4.125762330531795
],
[
0.4250737435662533,
2.9770305506147143,
4.310559228643224
],
[
5.076545639217401,
1.30974417447023,
8.061436221884941
],
[
5.0080095431294875,
1.6521106559424292,
2.8145901373525284
],
[
4.940499200279406,
1.2025814922149336,
10.298260879252554
],
[
5.012680205288253,
1.2575408884876125,
4.9936987819652305
],
[
1.50423068544394,
0.6353133505546545,
6.956683930028391
],
[
1.654274681342463,
0.8556278872244141,
1.4488189583126325
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.07271089,
0,
0
],
[
0,
0.40695289,
-0.06683264
],
[
0,
-0.06683243,
-0.33825065
]
] | -328.716996 | -356.976996 | [
[
-0.00337328,
0.01135186,
0.00501061
],
[
-0.00238767,
-0.0095214,
-0.02699967
],
[
0.00509664,
0.00767373,
0.00440409
],
[
-0.01554001,
-0.00013651,
0.00648837
],
[
-0.00353882,
-0.00870727,
-0.0095228
],
[
-0.00353882,
0.00870727,
0.0095228
],
[
0.00509664,
-0.00767373,
-0.00440409
],
[
-0.01554001,
0.00013651,
-0.00648837
],
[
-0.00238767,
0.0095214,
0.02699967
],
[
-0.00337328,
-0.01135186,
-0.00501061
],
[
0.02547183,
0.03000748,
0.02886446
],
[
-0.02044702,
-0.0050814,
-0.04165842
],
[
-0.02044702,
0.0050814,
0.04165842
],
[
0.02547183,
-0.03000748,
-0.02886446
],
[
-0.00509455,
-0.02360187,
-0.02721689
],
[
0.00652943,
-0.01190079,
0.02469497
],
[
0.00652943,
0.01190079,
-0.02469497
],
[
-0.00509455,
0.02360187,
0.02721689
],
[
0.01016426,
-0.03300548,
0.0194948
],
[
0.02054248,
0.0034505,
0.01068514
],
[
0.02054248,
-0.0034505,
-0.01068514
],
[
0.01016426,
0.03300548,
-0.0194948
],
[
-0.01037474,
0.01711232,
0.00385396
],
[
0.00442597,
0.00764751,
-0.02073658
],
[
-0.00303346,
0.02686849,
-0.0311834
],
[
0.0001329,
0.00678286,
0.0121542
],
[
0.00349715,
0.0021919,
0.02685573
],
[
-0.0179143,
-0.00210589,
0.02051574
],
[
0.01763108,
0.0107496,
-0.00132748
],
[
-0.01243369,
0.01644627,
0.01322128
],
[
-0.00490194,
-0.03231356,
0.00653795
],
[
-0.00250656,
-0.01197828,
0.01075011
],
[
0.02071589,
-0.01524101,
-0.00083769
],
[
-0.01009089,
0.02001402,
0.0249812
],
[
-0.00003001,
0.00616565,
0.00519458
],
[
-0.00254068,
0.01837787,
-0.01075178
],
[
-0.00254068,
-0.01837787,
0.01075178
],
[
-0.00003001,
-0.00616565,
-0.00519458
],
[
-0.01009089,
-0.02001402,
-0.0249812
],
[
0.02071589,
0.01524101,
0.00083769
],
[
-0.00490194,
0.03231356,
-0.00653795
],
[
-0.00250656,
0.01197828,
-0.01075011
],
[
0.01763108,
-0.0107496,
0.00132748
],
[
-0.01243369,
-0.01644627,
-0.01322128
],
[
-0.0179143,
0.00210589,
-0.02051574
],
[
0.00349715,
-0.0021919,
-0.02685573
],
[
0.0001329,
-0.00678286,
-0.0121542
],
[
-0.00303346,
-0.02686849,
0.0311834
],
[
0.00442597,
-0.00764751,
0.02073658
],
[
-0.01037474,
-0.01711232,
-0.00385396
]
] | pbe | true | 4 | agm005266099-pbe-37 | 37 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61811003,
0,
0
],
[
0,
9.02891399,
0.08283569
],
[
0,
0.15432615,
10.52434364
]
] | agm005266099 | [
[
4.975571692087048,
8.453031835664241,
6.565452125206083
],
[
5.051308284372762,
8.240039061682268,
1.3244327147752408
],
[
6.575128780591266,
6.70001003528827,
9.299241364357922
],
[
3.326829140745371,
6.72225018465448,
9.378361787577015
],
[
3.434954300250204,
6.727354440057902,
3.899880825941193
],
[
0.12589928525020352,
2.455885699942097,
6.707298504058806
],
[
3.2660737655912655,
2.48323010471173,
1.3079379656420766
],
[
0.017774125745370403,
2.4609899553455192,
1.2288175424229852
],
[
1.7422532693727626,
0.9432010783177324,
9.28274661522476
],
[
1.6665166770870472,
0.7302083043357572,
4.041727204793916
],
[
1.6209426507118594,
5.938502525688933,
6.3513984047173615
],
[
1.597557889826356,
5.9441318334304585,
1.3585592705210747
],
[
4.906612904826356,
3.239108306569541,
9.248620059478926
],
[
4.929997665711859,
3.244737614311066,
4.255780925282638
],
[
4.958859905363692,
5.376061175594315,
6.78633091303613
],
[
4.9453385771236,
5.238178429444294,
1.5822579779067836
],
[
1.6362835621236,
3.9450617105557053,
9.024921352093216
],
[
1.6498048903636926,
3.807178964405685,
3.8208484169638695
],
[
1.6354166558907703,
8.425775790082652,
6.824801640805931
],
[
1.687511903165119,
8.587971865251705,
1.4666560579670749
],
[
4.9965669181651196,
0.5952682747482951,
9.140523272032924
],
[
4.9444716708907706,
0.757464349917348,
3.7823776891940692
],
[
4.963518062108308,
8.327914959141157,
9.159103544105328
],
[
4.812224956310794,
8.547210925345027,
3.642986327372159
],
[
1.7033540040494313,
7.9281805361878614,
5.614651245331472
],
[
1.6310292460274822,
7.978017975030157,
0.3067500046006362
],
[
1.698693200060804,
7.528724168629653,
7.793602973740446
],
[
1.7650953452358058,
7.872504541559,
2.5434961387270105
],
[
6.2193968291168265,
6.24306239360873,
6.480059956342009
],
[
3.734585922803439,
6.205045662254402,
6.293875215363741
],
[
6.1642618839056995,
6.141281363621786,
1.2636211661981673
],
[
3.702194112710406,
6.139783405746746,
1.3217512292484774
],
[
1.6283506321739398,
5.225034191125396,
9.877569074726969
],
[
1.7313119451467653,
5.179688629957458,
4.546335177980249
],
[
4.868568037507898,
5.148308061672433,
8.317942543583362
],
[
4.928801839410538,
4.828973045361436,
3.1030753945573144
],
[
1.6197468244105386,
4.354267094638564,
7.504103935442685
],
[
1.559513022507898,
4.034932078327567,
2.2892367864166383
],
[
5.040366960146765,
4.003551510042542,
6.06084415201975
],
[
4.93740564717394,
3.9582059488746033,
0.7296102552730317
],
[
2.8552068689056993,
3.0419587763782134,
9.343558163801832
],
[
0.39313909771040595,
3.0434567342532532,
9.285428100751522
],
[
2.9103418141168267,
2.940177746391271,
4.12711937365799
],
[
0.42553090780343855,
2.9781944777455984,
4.313304114636257
],
[
5.074150360235806,
1.3107355984409998,
8.063683191272988
],
[
5.007748215060804,
1.6545159713703468,
2.8135763562595537
],
[
4.940084261027483,
1.2052221649698425,
10.300429325399362
],
[
5.012409019049431,
1.2550596038121378,
4.992528084668528
],
[
1.5031699413107937,
0.6360292146549718,
6.96419300262784
],
[
1.654463047108308,
0.8553251808588412,
1.4480757858946727
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.26610038,
0,
0
],
[
0,
-0.21250188,
-0.41564587
],
[
0,
-0.41564595,
-0.99230556
]
] | -328.717574 | -356.977574 | [
[
-0.00409515,
0.00949974,
0.00679913
],
[
-0.00270217,
-0.01219414,
-0.02835726
],
[
0.00121292,
0.00880112,
0.00728336
],
[
-0.01289809,
0.00091016,
0.01035286
],
[
-0.0018206,
-0.00895421,
-0.01196325
],
[
-0.0018206,
0.00895421,
0.01196325
],
[
0.00121292,
-0.00880112,
-0.00728336
],
[
-0.01289809,
-0.00091016,
-0.01035286
],
[
-0.00270217,
0.01219414,
0.02835726
],
[
-0.00409515,
-0.00949974,
-0.00679913
],
[
0.02422682,
0.0136487,
0.02508044
],
[
-0.01932099,
-0.00842963,
-0.04254442
],
[
-0.01932099,
0.00842963,
0.04254442
],
[
0.02422682,
-0.0136487,
-0.02508044
],
[
-0.02193613,
-0.03362139,
0.01882586
],
[
0.0032247,
-0.03686572,
-0.02206503
],
[
0.0032247,
0.03686572,
0.02206503
],
[
-0.02193613,
0.03362139,
-0.01882586
],
[
0.00736403,
0.02259906,
0.04678685
],
[
0.01890892,
0.01310111,
-0.02514277
],
[
0.01890892,
-0.01310111,
0.02514277
],
[
0.00736403,
-0.02259906,
-0.04678685
],
[
-0.0115311,
0.01974229,
0.0019762
],
[
0.00813968,
0.0532642,
-0.01278191
],
[
-0.00335447,
0.01066987,
-0.03370538
],
[
0.00079997,
0.01638503,
0.02532553
],
[
0.00294893,
0.00908732,
0.00055096
],
[
-0.01481815,
-0.01530324,
0.04823637
],
[
0.03638879,
0.01010258,
-0.00972616
],
[
-0.02096516,
0.01869552,
0.00631911
],
[
-0.00393898,
-0.0389536,
0.01521922
],
[
-0.01188593,
-0.0095003,
0.01620369
],
[
0.02705484,
-0.05512792,
-0.04372719
],
[
-0.0091497,
0.00292855,
0.02092089
],
[
0.00729138,
-0.00107003,
-0.03785172
],
[
0.00085566,
0.00575104,
-0.01075573
],
[
0.00085566,
-0.00575104,
0.01075573
],
[
0.00729138,
0.00107003,
0.03785172
],
[
-0.0091497,
-0.00292855,
-0.02092089
],
[
0.02705484,
0.05512792,
0.04372719
],
[
-0.00393898,
0.0389536,
-0.01521922
],
[
-0.01188593,
0.0095003,
-0.01620369
],
[
0.03638879,
-0.01010258,
0.00972616
],
[
-0.02096516,
-0.01869552,
-0.00631911
],
[
-0.01481815,
0.01530324,
-0.04823637
],
[
0.00294893,
-0.00908732,
-0.00055096
],
[
0.00079997,
-0.01638503,
-0.02532553
],
[
-0.00335447,
-0.01066987,
0.03370538
],
[
0.00813968,
-0.0532642,
0.01278191
],
[
-0.0115311,
-0.01974229,
-0.0019762
]
] | pbe | true | 4 | agm005266099-pbe-38 | 38 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.61766322,
0,
0
],
[
0,
9.02868446,
0.08316517
],
[
0,
0.15470152,
10.52486252
]
] | agm005266099 | [
[
4.975288451758686,
8.453622987768842,
6.566815997681014
],
[
5.05126293141569,
8.23969494101984,
1.3217594931744716
],
[
6.574746019602495,
6.6996811089409585,
9.299406461420482
],
[
3.326374969019588,
6.721792191770504,
9.379311805927998
],
[
3.434852895701207,
6.727470448627002,
3.899558256221928
],
[
0.1260212857012074,
2.4559155313729977,
6.70846943377807
],
[
3.265914409602495,
2.483704871059041,
1.308621228579517
],
[
0.0175433590195878,
2.4615937882294947,
1.2287158840720016
],
[
1.7424313214156897,
0.943691038980159,
9.286268196825528
],
[
1.6664568417586867,
0.7297629922311564,
4.041211692318986
],
[
1.6220284979648945,
5.939815214639209,
6.352666376459687
],
[
1.5970454957767506,
5.943589811495721,
1.3578575973649176
],
[
4.905877105776751,
3.239796168504279,
9.25017009263508
],
[
4.930860107964895,
3.2435707653607904,
4.2553613135403126
],
[
4.958499638699443,
5.375014055454287,
6.786436333768509
],
[
4.94519171649392,
5.23741952428734,
1.5825847183166546
],
[
1.63636010649392,
3.9459664557126604,
9.025442971683345
],
[
1.6496680286994432,
3.808371924545712,
3.8215913562314903
],
[
1.6353847952885563,
8.425958069495698,
6.828391030886304
],
[
1.6874779151536485,
8.587515922511926,
1.4668077097767163
],
[
4.996309525153649,
0.5958700574880728,
9.141219980223283
],
[
4.9442164052885555,
0.7574279105043014,
3.779636659113696
],
[
4.963300157775863,
8.328691791760269,
9.16074029412203
],
[
4.811423132461059,
8.548077280661703,
3.6391579638720146
],
[
1.7034972925103027,
7.9305665557404375,
5.616485460128348
],
[
1.6311337407892927,
7.97710638641404,
0.30779834675213436
],
[
1.6989442740383107,
7.527485405010338,
7.795622404499849
],
[
1.7635376303129255,
7.872151942656818,
2.5445817535165705
],
[
6.219455725467755,
6.243293105180445,
6.480449170828854
],
[
3.7343682668617753,
6.204962530454194,
6.293553541784014
],
[
6.163677758368502,
6.1405697235117165,
1.263267336992769
],
[
3.701846687439936,
6.1393725235261165,
1.3224685352784713
],
[
1.6279871742814471,
5.224512379852145,
9.87834598479391
],
[
1.7311341100029312,
5.180966563588081,
4.546893598866369
],
[
4.867566063686894,
5.14925132321939,
8.317958277294318
],
[
4.928747352805277,
4.829311204830761,
3.1034343387981
],
[
1.6199157428052775,
4.354074775169238,
7.504593351201899
],
[
1.5587344536868943,
4.034134656780609,
2.290069412705681
],
[
5.039965720002931,
4.002419416411919,
6.061134091133631
],
[
4.9368187842814475,
3.9588736001478537,
0.7296817052060888
],
[
2.854846148368502,
3.0428162564882815,
9.34476035300723
],
[
0.39301507743993597,
3.0440134564738828,
9.285559154721529
],
[
2.9106241154677552,
2.940092874819554,
4.127578519171144
],
[
0.42553665686177516,
2.978423449545805,
4.314474148215985
],
[
5.072369240312925,
1.311234037343181,
8.06344593648343
],
[
5.007775884038311,
1.6559005749896611,
2.81240528550015
],
[
4.939965350789293,
1.2062795935859583,
10.300229343247864
],
[
5.012328902510303,
1.252819424259562,
4.991542229871652
],
[
1.5025915224610582,
0.6353086993382959,
6.968869726127984
],
[
1.6544685477758636,
0.8546941882397305,
1.4472873958779677
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
0.07510424,
0,
0
],
[
0,
0.26575419,
-0.13686702
],
[
0,
-0.13686727,
-0.90224369
]
] | -328.718538 | -356.978538 | [
[
-0.00426488,
0.00777752,
0.00614099
],
[
-0.00283388,
-0.01635964,
-0.02597745
],
[
-0.00172192,
0.00931715,
0.00623679
],
[
-0.00949644,
0.00275172,
0.01105005
],
[
-0.00052854,
-0.0079493,
-0.01252964
],
[
-0.00052854,
0.0079493,
0.01252964
],
[
-0.00172192,
-0.00931715,
-0.00623679
],
[
-0.00949644,
-0.00275172,
-0.01105005
],
[
-0.00283388,
0.01635964,
0.02597745
],
[
-0.00426488,
-0.00777752,
-0.00614099
],
[
0.01668048,
0.00507879,
0.01626858
],
[
-0.01527984,
-0.00639588,
-0.03307791
],
[
-0.01527984,
0.00639588,
0.03307791
],
[
0.01668048,
-0.00507879,
-0.01626858
],
[
-0.00667524,
0.00253803,
-0.00222102
],
[
-0.01218407,
0.00884529,
-0.00505028
],
[
-0.01218407,
-0.00884529,
0.00505028
],
[
-0.00667524,
-0.00253803,
0.00222102
],
[
0.01005731,
0.00016894,
0.00006015
],
[
0.01133216,
-0.01235154,
0.01932222
],
[
0.01133216,
0.01235154,
-0.01932222
],
[
0.01005731,
-0.00016894,
-0.00006015
],
[
-0.00874087,
-0.00367657,
0.00125055
],
[
0.00351681,
0.0155109,
-0.02577767
],
[
-0.00281838,
0.00396661,
0.00106491
],
[
0.0027034,
0.0048781,
0.00043497
],
[
0.00537052,
0.00191133,
0.00152753
],
[
-0.01193611,
-0.00123459,
0.02580238
],
[
0.01417501,
-0.01120344,
-0.00534994
],
[
-0.01037249,
0.00950644,
0.00860614
],
[
0.00521833,
-0.03356379,
0.01254069
],
[
-0.01218058,
-0.01259886,
0.01412679
],
[
0.0271377,
-0.0180432,
-0.02700004
],
[
-0.00909594,
-0.00795945,
0.01455355
],
[
0.00823374,
-0.01328072,
-0.0249901
],
[
0.00370368,
-0.00548989,
-0.00688432
],
[
0.00370368,
0.00548989,
0.00688432
],
[
0.00823374,
0.01328072,
0.0249901
],
[
-0.00909594,
0.00795945,
-0.01455355
],
[
0.0271377,
0.0180432,
0.02700004
],
[
0.00521833,
0.03356379,
-0.01254069
],
[
-0.01218058,
0.01259886,
-0.01412679
],
[
0.01417501,
0.01120344,
0.00534994
],
[
-0.01037249,
-0.00950644,
-0.00860614
],
[
-0.01193611,
0.00123459,
-0.02580238
],
[
0.00537052,
-0.00191133,
-0.00152753
],
[
0.0027034,
-0.0048781,
-0.00043497
],
[
-0.00281838,
-0.00396661,
-0.00106491
],
[
0.00351681,
-0.0155109,
0.02577767
],
[
-0.00874087,
0.00367657,
-0.00125055
]
] | pbe | true | 4 | agm005266099-pbe-39 | 39 | 0 |
[
"C",
"Fe",
"Na",
"O",
"P"
] | 50 | A14B5C2D2E2 | C2Fe2Na5O14P2 | Na10 Fe4 P4 C4 O28 | 5 | [
1,
1,
1
] | 3 | [
[
6.64921779,
0,
0
],
[
0,
8.99629462,
0.01227509
],
[
0,
0.07259133,
10.47341735
]
] | agm005266099 | [
[
4.989067556079604,
8.366715285988112,
6.4410039640037855
],
[
5.043891420633,
8.204891657497324,
1.3036180213096762
],
[
6.61632537294425,
6.672591198999894,
9.213029171812995
],
[
3.3453424194206,
6.6789403050141924,
9.235916798749
],
[
3.399032658832979,
6.676213427790072,
3.8659548730836177
],
[
0.0744237638329794,
2.392672522209928,
6.619737566916382
],
[
3.29171647794425,
2.3962947510001076,
1.2726632681870054
],
[
0.0207335244206001,
2.389945644985808,
1.249775641251
],
[
1.7192825256330004,
0.8639942925026765,
9.182074418690323
],
[
1.6644586610796042,
0.7021706640118883,
4.044688475996215
],
[
1.6095689027779088,
5.869256586391459,
6.298693895904419
],
[
1.6180078240282652,
5.886602834270625,
1.249753892469099
],
[
4.942616719028265,
3.182283115729375,
9.235938547530901
],
[
4.934177797777909,
3.1996293636085413,
4.186998544095582
],
[
4.979208960338904,
5.305440042809311,
6.757125031970947
],
[
4.974876529503475,
5.203259780032874,
1.559153774038098
],
[
1.6502676345034746,
3.865626169967127,
8.926538665961903
],
[
1.654600065338905,
3.7634459071906896,
3.728567408029053
],
[
1.6576472023755282,
8.390199468057876,
6.680586351709198
],
[
1.6945890595575661,
8.522719413508634,
1.4063836501088325
],
[
5.019197954557566,
0.5461665364913675,
9.079308789891169
],
[
4.982256097375528,
0.6786864819421237,
3.8051060882908025
],
[
4.984134434909025,
8.246486401896515,
8.99666797502161
],
[
4.8710827717389975,
8.416060941719584,
3.6828667823949517
],
[
1.7454745924139452,
7.818587776405628,
5.500566173099276
],
[
1.6461177246963796,
7.937258433569102,
0.2327518366276258
],
[
1.6779971999140009,
7.564067376026108,
7.705926745588094
],
[
1.7736965324018212,
7.783481143278684,
2.4689199344414035
],
[
6.239002609968187,
6.183892115545788,
6.451702065654439
],
[
3.740393725821428,
6.140956326270683,
6.313334620427594
],
[
6.202542555107213,
6.091972020942939,
1.219489201481097
],
[
3.7343143459960313,
6.092211771988309,
1.2516530891173654
],
[
1.6549990848984828,
5.184165920710763,
9.715526399390397
],
[
1.7286805965495644,
5.118277973167148,
4.495968042079852
],
[
4.918964121505677,
5.060481009764742,
8.28731209759958
],
[
4.935878933657302,
4.824623373980212,
3.089016842888095
],
[
1.6112700386573025,
4.244262576019788,
7.396675597111905
],
[
1.5943552265056773,
4.008404940235259,
2.19838034240042
],
[
5.053289491549565,
3.950607976832853,
5.989724397920148
],
[
4.979607979898483,
3.884720029289238,
0.770166040609604
],
[
2.877933660107213,
2.9769139290570608,
9.266203238518903
],
[
0.40970545099603106,
2.9766741780116917,
9.234039350882634
],
[
2.9143937149681873,
2.8849938344542116,
4.033990374345561
],
[
0.41578483082142814,
2.927929623729317,
4.172357819572406
],
[
5.098305427401821,
1.2854048067213164,
8.016772505558597
],
[
5.002606094914001,
1.5048185739738924,
2.779765694411906
],
[
4.9707266196963795,
1.1316275164308982,
10.252940603372375
],
[
5.070083487413946,
1.2502981735943726,
4.985126266900724
],
[
1.5464738767389976,
0.6528250082804163,
6.802825657605049
],
[
1.6595255399090252,
0.8223995481034854,
1.4890244649783893
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
[
-4.74979179,
0,
0
],
[
0,
-1.60815173,
0.73939607
],
[
0,
0.73939606,
-1.42828795
]
] | -328.62871 | -356.88871 | [
[
0.00415356,
-0.00032615,
0.01800597
],
[
0.02004657,
-0.00403566,
-0.01475595
],
[
0.00564655,
-0.06541598,
0.00315589
],
[
-0.01461029,
-0.0475578,
0.0335126
],
[
0.02176142,
-0.03730526,
-0.03181589
],
[
0.02176142,
0.03730526,
0.03181589
],
[
0.00564655,
0.06541598,
-0.00315589
],
[
-0.01461029,
0.0475578,
-0.0335126
],
[
0.02004657,
0.00403566,
0.01475595
],
[
0.00415356,
0.00032615,
-0.01800597
],
[
0.01605176,
-0.00438448,
0.03812145
],
[
-0.04273032,
0.07039942,
0.0916182
],
[
-0.04273032,
-0.07039942,
-0.0916182
],
[
0.01605176,
0.00438448,
-0.03812145
],
[
0.04936462,
-0.00165568,
-0.03531247
],
[
0.07681326,
0.09525382,
-0.04859051
],
[
0.07681326,
-0.09525382,
0.04859051
],
[
0.04936462,
0.00165568,
0.03531247
],
[
-0.02282264,
0.16578208,
-0.05305262
],
[
0.05789563,
0.01988272,
0.06464255
],
[
0.05789563,
-0.01988272,
-0.06464255
],
[
-0.02282264,
-0.16578208,
0.05305262
],
[
-0.02464803,
0.18339551,
0.07117759
],
[
0.01073403,
0.27504946,
0.01179164
],
[
-0.05088546,
0.06872913,
0.14634513
],
[
-0.01819163,
0.11609234,
0.04734335
],
[
0.02155779,
-0.1250579,
-0.05953292
],
[
-0.00409264,
0.13397399,
-0.07113174
],
[
0.01955423,
-0.07834495,
-0.02975472
],
[
-0.03906104,
-0.01406804,
-0.06239677
],
[
-0.14631247,
-0.06644965,
0.04829224
],
[
0.05612951,
0.00618581,
0.00688001
],
[
0.00254897,
0.01448302,
0.12119793
],
[
-0.00371724,
-0.16376153,
-0.13289553
],
[
-0.00559997,
-0.00780871,
-0.14051661
],
[
0.01041383,
0.00858875,
0.04112283
],
[
0.01041383,
-0.00858875,
-0.04112283
],
[
-0.00559997,
0.00780871,
0.14051661
],
[
-0.00371724,
0.16376153,
0.13289553
],
[
0.00254897,
-0.01448302,
-0.12119793
],
[
-0.14631247,
0.06644965,
-0.04829224
],
[
0.05612951,
-0.00618581,
-0.00688001
],
[
0.01955423,
0.07834495,
0.02975472
],
[
-0.03906104,
0.01406804,
0.06239677
],
[
-0.00409264,
-0.13397399,
0.07113174
],
[
0.02155779,
0.1250579,
0.05953292
],
[
-0.01819163,
-0.11609234,
-0.04734335
],
[
-0.05088546,
-0.06872913,
-0.14634513
],
[
0.01073403,
-0.27504946,
-0.01179164
],
[
-0.02464803,
-0.18339551,
-0.07117759
]
] | pbe | true | 4 | agm005266099-pbe-4 | 4 | 0 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.