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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.48812114,
0.05493808,
0.05890922
],
[
2.45547584,
4.90847519,
-0.05890933
],
[
-3.43705164,
-3.33752799,
2.67834711
]
] | agm004130314 | [
[
4.055480947873568,
2.533994109165876,
-5.6158803801720225e-8
],
[
1.388143503555078,
1.9594899914792414,
1.3097188639812511
],
[
7.7876640124106595,
4.865981368241634,
-1.078406978022306e-7
],
[
3.190652346160693,
-0.2884602838867527,
1.3686281350182503
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-2.04319357,
-0.33618242,
0.07805344
],
[
-0.33618242,
-1.71521475,
-0.12492123
],
[
0.07805344,
-0.12492123,
-1.6092891
]
] | -22.748039 | -22.748039 | [
[
-0.00065691,
-0.00041046,
0
],
[
0.00215781,
0.00134827,
0
],
[
-0.02163999,
-0.01352136,
0
],
[
0.02013909,
0.01258355,
0
]
] | pbe | true | 44 | agm004130314-pbe-17 | 17 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.48624915,
0.05466258,
0.05949324
],
[
2.45440751,
4.90691348,
-0.05949335
],
[
-3.43542362,
-3.33686205,
2.67743751
]
] | agm004130314 | [
[
4.05321290421708,
2.5325769609142794,
-5.6148180001269754e-8
],
[
1.3885019178801894,
1.9590911981364536,
1.3089720539705283
],
[
7.784945067884829,
4.864282480793276,
-1.0784296489846357e-7
],
[
3.189558219424467,
-0.28887249022824824,
1.3684653450206152
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.48014435,
-0.20770238,
-0.08972747
],
[
-0.20770238,
-0.27750997,
0.14360253
],
[
-0.08972747,
0.14360253,
-0.02803054
]
] | -22.748081 | -22.748081 | [
[
0.00553995,
0.00346154,
0
],
[
-0.00319435,
-0.00199593,
0
],
[
-0.01065407,
-0.006657,
0
],
[
0.00830847,
0.0051914,
0
]
] | pbe | true | 44 | agm004130314-pbe-18 | 18 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.4851263,
0.05387628,
0.05876481
],
[
2.45320853,
4.90624902,
-0.05876492
],
[
-3.43461394,
-3.33557453,
2.67774798
]
] | agm004130314 | [
[
4.052869534980913,
2.532362409568212,
-5.615984439988342e-8
],
[
1.3870855520484815,
1.9586393595228107,
1.3094915039798443
],
[
7.7817885650353,
4.862310190647663,
-1.0783076809933734e-7
],
[
3.1894795623186534,
-0.2885731901374331,
1.368256365010767
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.21705864,
0.02547384,
-0.10373196
],
[
0.02547384,
0.19220671,
0.16601619
],
[
-0.10373196,
0.16601619,
0.31467389
]
] | -22.748108 | -22.748108 | [
[
0.00195991,
0.00122462,
0
],
[
0.00149176,
0.0009321,
0
],
[
-0.00208775,
-0.00130449,
0
],
[
-0.00136392,
-0.00085222,
0
]
] | pbe | true | 44 | agm004130314-pbe-19 | 19 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.41547825,
0.00059377,
0.00574278
],
[
2.37478472,
4.86701165,
-0.00574279
],
[
-3.38560599,
-3.24925909,
2.70322498
]
] | agm004130314 | [
[
3.9715232710995974,
2.4815347408048454,
-5.098060599974946e-9
],
[
1.3496643534597483,
1.9679864542144543,
1.348741092618726
],
[
7.632329566561856,
4.768923579151364,
-9.797268199843168e-9
],
[
3.136534243878798,
-0.29869031417066316,
1.3544838772766026
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-1.52160134,
0.79070506,
1.05789926
],
[
0.79070506,
-2.29301499,
-1.69309961
],
[
1.05789926,
-1.69309961,
-4.19837071
]
] | -22.744988 | -22.744988 | [
[
-0.01204789,
-0.00752791,
0
],
[
0.01310806,
0.00819034,
0
],
[
-0.01984659,
-0.01240078,
0
],
[
0.01878642,
0.01173836,
0
]
] | pbe | true | 44 | agm004130314-pbe-2 | 2 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.4851263,
0.05387628,
0.05876481
],
[
2.45320853,
4.90624902,
-0.05876492
],
[
-3.43461394,
-3.33557453,
2.67774798
]
] | agm004130314 | [
[
4.052869534980913,
2.532362409568212,
-5.615984439988342e-8
],
[
1.3870855520484815,
1.9586393595228107,
1.3094915039798443
],
[
7.7817885650353,
4.862310190647663,
-1.0783076809933734e-7
],
[
3.1894795623186534,
-0.2885731901374331,
1.368256365010767
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.20806837,
0.130466,
0.04011857
],
[
0.130466,
0.08078583,
-0.06420705
],
[
0.04011857,
-0.06420705,
-0.05425362
]
] | -22.748183 | -22.748183 | [
[
0.0007387,
0.00046157,
0
],
[
0.00267619,
0.00167217,
0
],
[
-0.00151947,
-0.00094941,
0
],
[
-0.00189543,
-0.00118432,
0
]
] | pbe | true | 44 | agm004130314-pbe-20 | 20 | 1 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.4135853,
0.00214383,
0.00924276
],
[
2.37534796,
4.86463073,
-0.00924278
],
[
-3.38360178,
-3.25098721,
2.69987347
]
] | agm004130314 | [
[
3.9715385140543633,
2.4815442576099285,
-1.0197901000215392e-8
],
[
1.3506326064279806,
1.9657348137073827,
1.3453153402374491
],
[
7.631921762443608,
4.768668755722643,
-1.959683440175275e-8
],
[
3.1346385649633826,
-0.29999858837220805,
1.354558109557286
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
2.35422999,
1.20618436,
0.81773835
],
[
1.20618436,
1.17747615,
-1.30873409
],
[
0.81773835,
-1.30873409,
-0.66708769
]
] | -22.745333 | -22.745333 | [
[
-0.01995515,
-0.01246862,
0
],
[
0.01423518,
0.0088946,
0
],
[
-0.00776316,
-0.00485067,
0
],
[
0.01348313,
0.00842469,
0
]
] | pbe | true | 44 | agm004130314-pbe-3 | 3 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.41312013,
0.00252473,
0.01010282
],
[
2.37548637,
4.86404566,
-0.01010284
],
[
-3.38310928,
-3.25141187,
2.69904989
]
] | agm004130314 | [
[
3.97154223757198,
2.481546584231999,
-1.0198338400331519e-8
],
[
1.35087056241727,
1.9651815248703564,
1.3444735202374485
],
[
7.6318215396107405,
4.768606133386485,
-1.9597399199960952e-8
],
[
3.134172708286075,
-0.3003200888231352,
1.354576349558289
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
3.25124534,
1.28701825,
0.71659094
],
[
1.28701825,
1.99563041,
-1.14685352
],
[
0.71659094,
-1.14685352,
0.23549698
]
] | -22.745351 | -22.745351 | [
[
-0.01960068,
-0.01224713,
0
],
[
0.01346345,
0.00841239,
0
],
[
-0.00560031,
-0.00349925,
0
],
[
0.01173753,
0.00733399,
0
]
] | pbe | true | 44 | agm004130314-pbe-4 | 4 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.41778014,
0.00593825,
0.01380914
],
[
2.38059738,
4.86673737,
-0.01380917
],
[
-3.38621822,
-3.25730774,
2.69741351
]
] | agm004130314 | [
[
3.976401431630822,
2.484582756034694,
-1.5297033600751575e-8
],
[
1.3546108809348096,
1.9652910330558981,
1.3418021628545855
],
[
7.641839674251962,
4.774865768831909,
-2.939780610264342e-8
],
[
3.136873671166181,
-0.30035819919574513,
1.355611316840254
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
2.88649508,
1.17044914,
0.69810229
],
[
1.17044914,
1.74460481,
-1.11726393
],
[
0.69810229,
-1.11726393,
0.08197166
]
] | -22.745694 | -22.745694 | [
[
-0.01543588,
-0.00964483,
0
],
[
0.00344889,
0.00215498,
0
],
[
-0.00535363,
-0.00334512,
0
],
[
0.01734063,
0.01083498,
0
]
] | pbe | true | 44 | agm004130314-pbe-5 | 5 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.43176014,
0.01617882,
0.02492811
],
[
2.3959304,
4.87481249,
-0.02492816
],
[
-3.39554506,
-3.27499536,
2.69250439
]
] | agm004130314 | [
[
3.9909776887661463,
2.493690456260565,
-2.5492689501027677e-8
],
[
1.36583660561306,
1.9656225428340899,
1.3337881030830498
],
[
7.6718989114278795,
4.793647719623855,
-4.900486849993002e-8
],
[
3.1449681624698194,
-0.30047775480859684,
1.3587162364145073
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.80315068,
0.71916192,
0.51035072
],
[
0.71916192,
1.10153599,
-0.81678079
],
[
0.51035072,
-0.81678079,
-0.02864993
]
] | -22.74645 | -22.74645 | [
[
-0.00000951,
-0.00000594,
0
],
[
-0.0317819,
-0.01985835,
0
],
[
-0.00472119,
-0.00294995,
0
],
[
0.03651259,
0.02281424,
0
]
] | pbe | true | 44 | agm004130314-pbe-6 | 6 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.45972015,
0.03665995,
0.04716605
],
[
2.42659645,
4.89096273,
-0.04716614
],
[
-3.41419873,
-3.31037059,
2.68268614
]
] | agm004130314 | [
[
4.020124727994534,
2.511902424269233,
-4.5878354098388696e-8
],
[
1.3883064863623442,
1.9662970722757716,
1.3177599785210643
],
[
7.7320373769858595,
4.831224090273428,
-8.823933900226066e-8
],
[
3.161124178657262,
-0.30073747681843255,
1.3649260705966286
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.31907723,
-0.32110672,
-0.04625322
],
[
-0.32110672,
-0.00580591,
0.07402541
],
[
-0.04625322,
0.07402541,
0.2565365
]
] | -22.74639 | -22.74639 | [
[
0.03257099,
0.0203514,
0
],
[
-0.09706697,
-0.06065054,
0
],
[
-0.00932328,
-0.00582548,
0
],
[
0.07381925,
0.04612463,
0
]
] | pbe | true | 44 | agm004130314-pbe-7 | 7 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.44498181,
0.02586389,
0.03544394
],
[
2.4104317,
4.88244958,
-0.03544401
],
[
-3.40436597,
-3.29172352,
2.68786155
]
] | agm004130314 | [
[
4.004759170699293,
2.5023015474139405,
-3.568661809810747e-8
],
[
1.376467212280361,
1.9659446970517773,
1.3262087533057287
],
[
7.700342541293818,
4.811420171698445,
-6.861815449871189e-8
],
[
3.1525988807265266,
-0.3006062611641618,
1.3616527259990439
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.69701861,
0.22342083,
0.26567371
],
[
0.22342083,
0.47904881,
-0.42519227
],
[
0.26567371,
-0.42519227,
-0.01497222
]
] | -22.746699 | -22.746699 | [
[
0.01733562,
0.01083185,
0
],
[
-0.06504841,
-0.04064433,
0
],
[
-0.00909663,
-0.00568387,
0
],
[
0.05680942,
0.03549634,
0
]
] | pbe | true | 44 | agm004130314-pbe-8 | 8 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.45514005,
0.03219666,
0.04235019
],
[
2.42057697,
4.88880308,
-0.04235027
],
[
-3.41106514,
-3.30359226,
2.68557157
]
] | agm004130314 | [
[
4.015938998593642,
2.509287055102339,
-4.079312640112298e-8
],
[
1.3798416700623388,
1.9642189265480428,
1.321610630953244
],
[
7.7204264670577665,
4.823969238686586,
-7.842258879786623e-8
],
[
3.162020353043422,
-0.2985680811269711,
1.3639608582624705
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.46041818,
0.41773493,
0.0273068
],
[
0.41773493,
0.05287661,
-0.04370298
],
[
0.0273068,
-0.04370298,
-0.2445668
]
] | -22.747283 | -22.747283 | [
[
0.01766362,
0.0110368,
0
],
[
-0.0542187,
-0.03387758,
0
],
[
-0.00411438,
-0.00257079,
0
],
[
0.04066946,
0.02541158,
0
]
] | pbe | true | 44 | agm004130314-pbe-9 | 9 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.793583,
0,
0
],
[
1.63241956,
4.50706605,
0
],
[
-3.21241698,
-2.25436467,
2.75257244
]
] | agm004130315 | [
[
2.0161945638748477,
2.2543371754315276,
0.68814311
],
[
1.197391016125152,
-0.001635795431527809,
2.06442933
],
[
3.5950331021603965,
-0.0004184813758560946,
0.68814311
],
[
-0.3814475221603968,
2.253119861375855,
2.06442933
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.65878799,
-0.58763119,
-0.11551157
],
[
-0.58763119,
-0.2331182,
0.16469207
],
[
-0.11551157,
0.16469207,
0.17918291
]
] | -33.943395 | -33.943395 | [
[
-0.01068495,
-0.0074942,
0
],
[
0.01068495,
0.0074942,
0
],
[
0.00061683,
0.00043263,
0
],
[
-0.00061683,
-0.00043263,
0
]
] | pbe | true | 74 | agm004130315-pbe-0 | 0 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79216929,
-0.00126101,
-0.00024788
],
[
1.6307525,
4.50616627,
0.00024788
],
[
-3.21101889,
-2.2530814,
2.75279314
]
] | agm004130315 | [
[
2.014456094051951,
2.2532608829761758,
0.688260255
],
[
1.1974468059480494,
-0.0014370229761759834,
2.064532885
],
[
3.5939671279718595,
-0.0012925614623934267,
0.688012375
],
[
-0.3820642279718589,
2.2531164214623933,
2.064780765
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.86106014,
0.13943373,
-0.03737955
],
[
0.13943373,
0.76005685,
0.05329468
],
[
-0.03737955,
0.05329468,
0.66230952
]
] | -33.943414 | -33.943414 | [
[
-0.00762195,
-0.00534588,
0
],
[
0.00762195,
0.00534588,
0
],
[
0.00188315,
0.0013208,
0
],
[
-0.00188315,
-0.0013208,
0
]
] | pbe | true | 74 | agm004130315-pbe-1 | 1 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.7922518,
-0.00068311,
-0.00037544
],
[
1.63132395,
4.50604704,
0.00037544
],
[
-3.21141911,
-2.25320631,
2.7535359
]
] | agm004130315 | [
[
2.0143288825300023,
2.253080598594303,
0.688477835
],
[
1.1978277574699971,
-0.0009229785943030144,
2.0650580650000006
],
[
3.5941253337738206,
-0.0007526287716631552,
0.688102395
],
[
-0.38196869377382026,
2.2529102487716632,
2.065433505
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.2218908,
0.02167871,
-0.44055563
],
[
0.02167838,
0.18527563,
-0.27624926
],
[
-0.44055654,
-0.27624945,
-0.2029293
]
] | -33.94324 | -33.94324 | [
[
-0.01802888,
0.01863115,
-0.00003478
],
[
0.01802888,
-0.01863115,
0.00003478
],
[
0.0073716,
-0.00772419,
0.00001847
],
[
-0.0073716,
0.00772419,
-0.00001847
]
] | pbe | true | 15 | agm004130315-pbe-10 | 10 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79272785,
-0.00063661,
-0.00132036
],
[
1.63152963,
4.50643653,
-0.00050349
],
[
-3.21230295,
-2.25376483,
2.7541977
]
] | agm004130315 | [
[
2.0135452433143177,
2.254100772583069,
0.6877378475936481
],
[
1.1984092866856826,
-0.0020656825830684955,
2.064636002406352
],
[
3.5947022196420626,
-0.001175575751098834,
0.6873320881089716
],
[
-0.3827476896420632,
2.253210665751099,
2.065041761891029
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.34498044,
0.1242834,
0.26109946
],
[
0.12428317,
-0.40037762,
0.21663327
],
[
0.26109924,
0.2166331,
0.00614188
]
] | -33.943292 | -33.943292 | [
[
-0.00945211,
0.00778892,
-0.00000782
],
[
0.00945211,
-0.00778892,
0.00000782
],
[
0.00052603,
0.000722,
-5e-7
],
[
-0.00052603,
-0.000722,
5e-7
]
] | pbe | true | 2 | agm004130315-pbe-11 | 11 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79297398,
-0.00061258,
-0.00180891
],
[
1.63163597,
4.5066379,
-0.00095792
],
[
-3.21275992,
-2.2540536,
2.75453987
]
] | agm004130315 | [
[
2.01314003017635,
2.2546282586149453,
0.6873552645712964
],
[
1.1987099998236506,
-0.002656538614944859,
2.064417775428703
],
[
3.5950005491271595,
-0.0013942367762961316,
0.6869337967775851
],
[
-0.3831505191271587,
2.253365956776296,
2.0648392432224147
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.60546286,
0.17195959,
0.63512891
],
[
0.17195928,
-0.66863945,
0.47856637
],
[
0.63512931,
0.47856618,
0.14837859
]
] | -33.943292 | -33.943292 | [
[
-0.0041595,
0.00151906,
0.00001619
],
[
0.0041595,
-0.00151906,
-0.00001619
],
[
-0.00364317,
0.00568533,
-0.0000188
],
[
0.00364317,
-0.00568533,
0.0000188
]
] | pbe | true | 2 | agm004130315-pbe-12 | 12 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79287342,
-0.0006224,
-0.00160931
],
[
1.63159253,
4.50655563,
-0.00077226
],
[
-3.21257322,
-2.25393562,
2.75440007
]
] | agm004130315 | [
[
2.0133055922065606,
2.2544127521924353,
0.6875115741138134
],
[
1.19858713779344,
-0.0024151421924352157,
2.0645069258861866
],
[
3.594878679025978,
-0.0013049315123685457,
0.6870965312521585
],
[
-0.38298594902597793,
2.253302541512369,
2.0649219687478415
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.49150141,
0.15420898,
0.46710039
],
[
0.15420944,
-0.55366523,
0.36227954
],
[
0.4671007,
0.36227944,
0.0842688
]
] | -33.943294 | -33.943294 | [
[
-0.00563018,
0.00332232,
-0.00000438
],
[
0.00563018,
-0.00332232,
0.00000438
],
[
-0.00266448,
0.00440881,
-0.00001352
],
[
0.00266448,
-0.00440881,
0.00001352
]
] | pbe | true | 2 | agm004130315-pbe-13 | 13 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79193758,
-0.00025341,
-0.00091026
],
[
1.63162093,
4.50563994,
0.00002649
],
[
-3.2117179,
-2.25331949,
2.75366481
]
] | agm004130315 | [
[
2.012563059258857,
2.2546488817051844,
0.6880883320648383
],
[
1.1992775507411424,
-0.0025818417051841624,
2.064692707935162
],
[
3.5942777815347036,
-0.000860305629204472,
0.6876238477136505
],
[
-0.38243717153470325,
2.2529273456292045,
2.0651571922863496
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
1.17773474,
-0.20236931,
-0.27635801
],
[
-0.20236945,
1.28853948,
-0.17563609
],
[
-0.27635845,
-0.17563591,
0.81679735
]
] | -33.943296 | -33.943296 | [
[
0.00029811,
-0.00290199,
0.00001306
],
[
-0.00029811,
0.00290199,
-0.00001306
],
[
-0.00303141,
0.0048683,
-0.00001649
],
[
0.00303141,
-0.0048683,
0.00001649
]
] | pbe | true | 2 | agm004130315-pbe-14 | 14 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79236618,
-0.0004224,
-0.00123041
],
[
1.63160792,
4.5060593,
-0.00033932
],
[
-3.21210962,
-2.25360166,
2.75400154
]
] | agm004130315 | [
[
2.012903144080708,
2.2545406604176215,
0.687824184166978
],
[
1.1989613359192925,
-0.0025054204176213624,
2.064607625833022
],
[
3.5945529632420774,
-0.0010639414577103823,
0.6873823459413475
],
[
-0.3826884832420778,
2.253099181457711,
2.0650494640586525
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.37359662,
-0.03275982,
0.07947273
],
[
-0.03275983,
0.4032741,
0.08310395
],
[
0.07947313,
0.08310369,
0.46113848
]
] | -33.943303 | -33.943303 | [
[
-0.00163322,
-0.00082382,
-0.00000597
],
[
0.00163322,
0.00082382,
0.00000597
],
[
-0.0028107,
0.0043897,
-0.00001717
],
[
0.0028107,
-0.0043897,
0.00001717
]
] | pbe | true | 2 | agm004130315-pbe-15 | 15 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.7924102,
-0.00043976,
-0.00126329
],
[
1.63160659,
4.50610238,
-0.0003769
],
[
-3.21214985,
-2.25363065,
2.75403613
]
] | agm004130315 | [
[
2.0129381006778573,
2.254529559713851,
0.687797057194039
],
[
1.198928839322143,
-0.002497589713851056,
2.064598882805961
],
[
3.5945812326309117,
-0.001084853927813656,
0.6873575545438051
],
[
-0.38271429263091195,
2.2531168239278134,
2.065038385456195
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.41002215,
-0.0249741,
0.09775282
],
[
-0.02497379,
0.43560166,
0.0948492
],
[
0.09775307,
0.09484933,
0.51707433
]
] | -33.943302 | -33.943302 | [
[
-0.0022667,
-0.00029085,
-2.4e-7
],
[
0.0022667,
0.00029085,
2.4e-7
],
[
-0.00284268,
0.00462534,
-0.00001467
],
[
0.00284268,
-0.00462534,
0.00001467
]
] | pbe | true | 2 | agm004130315-pbe-16 | 16 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79281441,
-0.00031956,
-0.00073878
],
[
1.63185738,
4.50649768,
0.00024471
],
[
-3.21217587,
-2.25361778,
2.75407724
]
] | agm004130315 | [
[
2.012845799892073,
2.255051672737006,
0.6883921677581207
],
[
1.1996501201079273,
-0.002491332737006191,
2.0651910022418796
],
[
3.5948292866734226,
-0.0006760578796008998,
0.6879036255491597
],
[
-0.3823333666734223,
2.2532363978796006,
2.0656795444508402
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.75823614,
-0.17456084,
-0.46731952
],
[
-0.1745612,
-0.67967936,
-0.32126456
],
[
-0.46731954,
-0.32126415,
-1.25438965
]
] | -33.943295 | -33.943295 | [
[
0.00143982,
-0.00299249,
0.00001966
],
[
-0.00143982,
0.00299249,
-0.00001966
],
[
-0.00082129,
0.00169894,
-0.0000085
],
[
0.00082129,
-0.00169894,
0.0000085
]
] | pbe | true | 2 | agm004130315-pbe-17 | 17 | 2 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79219381,
-0.00123915,
-0.00024358
],
[
1.6307814,
4.50618187,
0.00024358
],
[
-3.21104313,
-2.25310365,
2.75278932
]
] | agm004130315 | [
[
2.014486291427353,
2.2532795803025856,
0.688258225
],
[
1.1974457885726468,
-0.0014405103025856292,
2.0645310950000004
],
[
3.5939856193853945,
-0.001277408434502414,
0.6880146450000001
],
[
-0.38205353938539455,
2.253116478434502,
2.0647746750000002
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.85213645,
0.12740234,
-0.03837856
],
[
0.12740234,
0.75984849,
0.05471903
],
[
-0.03837856,
0.05471903,
0.67054102
]
] | -33.943414 | -33.943414 | [
[
-0.0053462,
-0.00374972,
0
],
[
0.0053462,
0.00374972,
0
],
[
0.00317779,
0.00222884,
0
],
[
-0.00317779,
-0.00222884,
0
]
] | pbe | true | 74 | agm004130315-pbe-2 | 2 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79239934,
-0.00181157,
-0.00043192
],
[
1.63031318,
4.50657006,
0.00043192
],
[
-3.21101981,
-2.25285752,
2.75337606
]
] | agm004130315 | [
[
2.0138366920421698,
2.253060561343352,
0.688451995
],
[
1.1978560179578301,
-0.0011595913433526395,
2.0649240649999996
],
[
3.5942152139777255,
-0.0015963610176078502,
0.688020075
],
[
-0.3825225039777256,
2.2534973310176074,
2.0653559849999996
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.20456608,
0.44691523,
0.01218733
],
[
0.44691523,
-0.5283036,
-0.01737666
],
[
0.01218733,
-0.01737666,
-0.84177713
]
] | -33.943418 | -33.943418 | [
[
-0.00393229,
-0.00275803,
0
],
[
0.00393229,
0.00275803,
0
],
[
0.00189735,
0.00133076,
0
],
[
-0.00189735,
-0.00133076,
0
]
] | pbe | true | 74 | agm004130315-pbe-3 | 3 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79231833,
-0.00158596,
-0.00035769
],
[
1.63049772,
4.50641706,
0.00035769
],
[
-3.211029,
-2.25295453,
2.7531448
]
] | agm004130315 | [
[
2.0140927130950517,
2.253146878593864,
0.6883756225
],
[
1.1976943369049482,
-0.0012703085938634562,
2.0647691775
],
[
3.594124698000214,
-0.0014706670590608484,
0.6880179325
],
[
-0.3823376480002145,
2.2533472370590615,
2.0651268675
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.16156657,
0.28087839,
-0.02378622
],
[
0.28087839,
-0.04189676,
0.03391336
],
[
-0.02378622,
0.03391336,
-0.2388687
]
] | -33.94342 | -33.94342 | [
[
-0.00536157,
-0.0037605,
0
],
[
0.00536157,
0.0037605,
0
],
[
0.00135842,
0.00095277,
0
],
[
-0.00135842,
-0.00095277,
0
]
] | pbe | true | 74 | agm004130315-pbe-4 | 4 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.7923425,
-0.00165325,
-0.00037983
],
[
1.63044268,
4.50646269,
0.00037983
],
[
-3.21102626,
-2.2529256,
2.75321378
]
] | agm004130315 | [
[
2.014016355206464,
2.253121130120034,
0.6883984025
],
[
1.1977425647935358,
-0.0012372901200334852,
2.0648153775
],
[
3.594151727589936,
-0.0015081398131472357,
0.6880185725
],
[
-0.38239280758993655,
2.2533919798131476,
2.0651952075
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.06369413,
0.35282101,
-0.00644867
],
[
0.35282101,
-0.19188318,
0.00919405
],
[
-0.00644867,
0.00919405,
-0.43933666
]
] | -33.94342 | -33.94342 | [
[
-0.00420169,
-0.00294698,
0
],
[
0.00420169,
0.00294698,
0
],
[
0.00119578,
0.0008387,
0
],
[
-0.00119578,
-0.0008387,
0
]
] | pbe | true | 74 | agm004130315-pbe-5 | 5 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79233505,
-0.00163251,
-0.000373
],
[
1.63045965,
4.50644863,
0.000373
],
[
-3.2110271,
-2.25293451,
2.75319252
]
] | agm004130315 | [
[
2.014039887153049,
2.2531290652065605,
0.68839138
],
[
1.1977277128469512,
-0.0012474552065602218,
2.06480114
],
[
3.5941433945774133,
-0.0014965903111051615,
0.6880183799999999
],
[
-0.38237579457741333,
2.2533782003111056,
2.06517414
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.13415642,
0.42368685,
0.01892557
],
[
0.42368685,
-0.17275489,
-0.0269836
],
[
0.01892557,
-0.0269836,
-0.46994486
]
] | -33.94342 | -33.94342 | [
[
-0.00090149,
-0.00063229,
0
],
[
0.00090149,
0.00063229,
0
],
[
0.00072206,
0.00050644,
0
],
[
-0.00072206,
-0.00050644,
0
]
] | pbe | true | 74 | agm004130315-pbe-6 | 6 | 0 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79233505,
-0.00163251,
-0.000373
],
[
1.63045965,
4.50644863,
0.000373
],
[
-3.2110271,
-2.25293451,
2.75319252
]
] | agm004130315 | [
[
2.014039887153049,
2.2531290652065605,
0.68839138
],
[
1.1977277128469512,
-0.0012474552065602218,
2.06480114
],
[
3.5941433945774133,
-0.0014965903111051615,
0.6880183799999999
],
[
-0.38237579457741333,
2.2533782003111056,
2.06517414
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
-0.069938,
0.80048219,
-0.00201265
],
[
0.80048219,
-0.64979318,
0.00286983
],
[
-0.00201276,
0.00286998,
0.50409134
]
] | -33.943263 | -33.943263 | [
[
-0.00457571,
-0.00320931,
0
],
[
0.00457571,
0.00320931,
0
],
[
0.0016772,
0.00117636,
0
],
[
-0.0016772,
-0.00117636,
0
]
] | pbe | true | 74 | agm004130315-pbe-7 | 7 | 1 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.79218443,
0.0000852,
-0.00037741
],
[
1.6320234,
4.50572206,
0.00037741
],
[
-3.21173635,
-2.25342626,
2.75381379
]
] | agm004130315 | [
[
2.014562775313469,
2.253041395906818,
0.6885478
],
[
1.1979087046865304,
-0.0006603959068181009,
2.06526599
],
[
3.5941106592422836,
-0.0001506105731086116,
0.68817039
],
[
-0.38163917924228397,
2.2525316105731084,
2.0656434
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.47430378,
-0.57473369,
-0.02455598
],
[
-0.57473369,
0.89063076,
0.0350106
],
[
-0.0245559,
0.03501049,
-0.72149895
]
] | -33.943266 | -33.943266 | [
[
-0.00313285,
-0.00219731,
0
],
[
0.00313285,
0.00219731,
0
],
[
0.00110904,
0.00077786,
0
],
[
-0.00110904,
-0.00077786,
0
]
] | pbe | true | 15 | agm004130315-pbe-8 | 8 | 1 |
[
"Os",
"Pt"
] | 4 | AB | OsPt | Os2 Pt2 | 2 | [
1,
1,
1
] | 3 | [
[
4.7922518,
-0.00068311,
-0.00037544
],
[
1.63132395,
4.50604704,
0.00037544
],
[
-3.21141911,
-2.25320631,
2.7535359
]
] | agm004130315 | [
[
2.0143288825300023,
2.253080598594303,
0.688477835
],
[
1.1978277574699971,
-0.0009229785943030144,
2.0650580650000006
],
[
3.5941253337738206,
-0.0007526287716631552,
0.688102395
],
[
-0.38196869377382026,
2.2529102487716632,
2.065433505
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"Os",
"Pt",
"Pt"
] | 2024-04-25 00:00:00 | [
0.5,
0.5
] | [
[
0.21217812,
0.04666334,
-0.01169249
],
[
0.04666334,
0.17837603,
0.01667059
],
[
-0.0116926,
0.01667076,
-0.20972578
]
] | -33.943273 | -33.943273 | [
[
-0.00319072,
-0.0022379,
0
],
[
0.00319072,
0.0022379,
0
],
[
0.00069862,
0.00049,
0
],
[
-0.00069862,
-0.00049,
0
]
] | pbe | true | 15 | agm004130315-pbe-9 | 9 | 1 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.151265,
0,
0
],
[
4.24394501,
2.91966811,
0
],
[
1.26769697,
0.39395122,
4.76215853
]
] | agm004130316 | [
[
5.233812511653287,
1.626466623173602,
2.447565046020133
],
[
2.772334000293167,
0.8615342466183268,
1.1212312724975506
],
[
1.4626047598303031,
0.45452102708435715,
4.67467129651147
],
[
7.793306180900213,
2.421858322063226,
3.6619287575924315
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.45356975,
2.26892272,
-1.13730592
],
[
2.26892272,
-5.14251098,
-0.35343072
],
[
-1.13730541,
-0.35343056,
-4.97832912
]
] | -22.841015 | -22.841015 | [
[
0.01722954,
0.00535428,
0.03614223
],
[
-0.00801642,
-0.00249119,
-0.03917289
],
[
-0.10853786,
-0.03372937,
0.052342
],
[
0.09932473,
0.03086629,
-0.04931134
]
] | pbe | true | 8 | agm004130316-pbe-0 | 0 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.15530203,
0.00630152,
-0.00315866
],
[
4.25084259,
2.91676464,
-0.00315866
],
[
1.26625231,
0.39350227,
4.74852411
]
] | agm004130316 | [
[
5.239234203081814,
1.6281514704544833,
2.4392147541379305
],
[
2.7744870097096666,
0.8622033163399193,
1.114473201790118
],
[
1.4561967768442226,
0.45252966815871287,
4.6636625214876455
],
[
7.804929740689343,
2.42547046791693,
3.644483912554788
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
3.96369362,
1.71920581,
-0.27522041
],
[
1.71920581,
-1.03428194,
-0.08552787
],
[
-0.27522088,
-0.08552801,
0.78829136
]
] | -22.843467 | -22.843467 | [
[
0.02036029,
0.00632719,
0.0131431
],
[
-0.00841965,
-0.0026165,
-0.01327714
],
[
-0.09226881,
-0.02867358,
0.06924608
],
[
0.08032817,
0.02496289,
-0.06911205
]
] | pbe | true | 8 | agm004130316-pbe-1 | 1 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17016103,
0.02129381,
-0.0017521
],
[
4.27158183,
2.91283491,
-0.0017521
],
[
1.27230357,
0.39538277,
4.74462055
]
] | agm004130316 | [
[
5.265335822352114,
1.63626284744768,
2.4412284136921896
],
[
2.782055770466994,
0.8645553959561812,
1.1118413333364894
],
[
1.4537010182520567,
0.4517540851838699,
4.670769643826798
],
[
7.8422806166518715,
2.4370776803660963,
3.6324557315907273
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.29879159,
0.02605603,
-0.46567651
],
[
0.02605603,
1.223043,
-0.14471426
],
[
-0.46567668,
-0.14471431,
0.21884361
]
] | -22.845875 | -22.845875 | [
[
0.00404104,
0.0012558,
0.01207316
],
[
-0.00395015,
-0.00122755,
-0.0134667
],
[
-0.0049336,
-0.00153317,
0.01762752
],
[
0.00484271,
0.00150493,
-0.01623398
]
] | pbe | true | 8 | agm004130316-pbe-10 | 10 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17126178,
0.02150439,
-0.00264647
],
[
4.27260805,
2.91328531,
-0.00264647
],
[
1.27177019,
0.39521702,
4.74378394
]
] | agm004130316 | [
[
5.266695338745494,
1.636685334564356,
2.440494150367313
],
[
2.7820621399386902,
0.8645573762370176,
1.1105658757054504
],
[
1.4533550195411136,
0.4516465659844704,
4.670768363258726
],
[
7.843117734492402,
2.4373378271663264,
3.6296920981063496
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.74273816,
0.05442269,
-0.05840167
],
[
0.05442269,
0.58452368,
-0.01814898
],
[
-0.05840118,
-0.01814883,
0.02212099
]
] | -22.845932 | -22.845932 | [
[
0.00051367,
0.00015963,
0.01323831
],
[
0.00018448,
0.00005733,
-0.01362124
],
[
-0.00364081,
-0.00113142,
0.01470141
],
[
0.00294266,
0.00091447,
-0.01431848
]
] | pbe | true | 8 | agm004130316-pbe-11 | 11 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17394096,
0.02201693,
-0.00482331
],
[
4.27510583,
2.91438157,
-0.00482331
],
[
1.270472,
0.39481359,
4.74174768
]
] | agm004130316 | [
[
5.270004351684683,
1.6377136469348075,
2.4387058605905487
],
[
2.7820777250939965,
0.8645622191087148,
1.107462503629686
],
[
1.452512328084932,
0.4513846873875555,
4.6707645392148756
],
[
7.845155711055361,
2.4379711501012093,
3.6229664614963086
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.45432425,
0.10713892,
0.92547698
],
[
0.10713892,
-0.76579231,
0.28760247
],
[
0.92547639,
0.28760229,
-0.32110143
]
] | -22.845959 | -22.845959 | [
[
-0.01688256,
-0.00524645,
0.01049558
],
[
0.01325297,
0.00411851,
-0.01164065
],
[
0.00102853,
0.00031963,
0.00714608
],
[
0.00260106,
0.00080831,
-0.00600101
]
] | pbe | true | 8 | agm004130316-pbe-12 | 12 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1733272,
0.02189951,
-0.00432462
],
[
4.27453362,
2.91413043,
-0.00432462
],
[
1.2707694,
0.39490601,
4.74221416
]
] | agm004130316 | [
[
5.269246287469841,
1.6374780665508184,
2.439115472430608
],
[
2.782074182470426,
0.8645611164247989,
1.1081735177198873
],
[
1.4527054186067108,
0.45144469190449477,
4.670765358926079
],
[
7.844688854160717,
2.4378260640689486,
3.6245072383455645
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.18886352,
0.10170557,
0.68682027
],
[
0.10170557,
-0.48453605,
0.21343719
],
[
0.68682027,
0.21343719,
-0.28141433
]
] | -22.845966 | -22.845966 | [
[
-0.01405907,
-0.00436902,
0.01175561
],
[
0.01028859,
0.0031973,
-0.01158548
],
[
-0.00057246,
-0.0001779,
0.0042783
],
[
0.00434294,
0.00134962,
-0.00444843
]
] | pbe | true | 8 | agm004130316-pbe-13 | 13 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1727163,
0.02178264,
-0.00382827
],
[
4.27396409,
2.91388047,
-0.00382827
],
[
1.27106541,
0.394998,
4.74267846
]
] | agm004130316 | [
[
5.2684917879701825,
1.6372435990455112,
2.4395231250070695
],
[
2.782070670595867,
0.8645600259593067,
1.1088812290098657
],
[
1.4528974292934218,
0.451504362957498,
4.670766173212545
],
[
7.8442242475618364,
2.437681684937645,
3.6260409076240876
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.08640225,
0.08989269,
0.46190865
],
[
0.08989269,
-0.17492858,
0.14354335
],
[
0.46190794,
0.14354313,
-0.20009143
]
] | -22.845966 | -22.845966 | [
[
-0.01053985,
-0.00327538,
0.01216052
],
[
0.0075635,
0.00235044,
-0.01219754
],
[
-0.00181313,
-0.00056345,
0.00569688
],
[
0.00478948,
0.00148839,
-0.00565986
]
] | pbe | true | 8 | agm004130316-pbe-14 | 14 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17296397,
0.02183003,
-0.0040295
],
[
4.27419499,
2.91398181,
-0.0040295
],
[
1.2709454,
0.3949607,
4.74249022
]
] | agm004130316 | [
[
5.2687977520779095,
1.6373386823816363,
2.4393578388394395
],
[
2.782072075518496,
0.8645604636112855,
1.1085942884228006
],
[
1.452819572171292,
0.451480162716426,
4.670765822098423
],
[
7.844412552941756,
2.4377402052402593,
3.625419148064238
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.03849115,
0.08103757,
0.60150481
],
[
0.08103757,
-0.27407888,
0.18692445
],
[
0.60150482,
0.18692445,
-0.14682916
]
] | -22.845967 | -22.845967 | [
[
-0.00744862,
-0.00231474,
0.01257887
],
[
0.00640936,
0.00199178,
-0.01188236
],
[
-0.00107842,
-0.00033513,
0.00768775
],
[
0.00211767,
0.00065809,
-0.00838426
]
] | pbe | true | 8 | agm004130316-pbe-15 | 15 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17315403,
0.02186638,
-0.00418392
],
[
4.27437218,
2.91405958,
-0.00418392
],
[
1.27085331,
0.39493208,
4.74234578
]
] | agm004130316 | [
[
5.269032405505239,
1.6374115991026503,
2.4392310171440332
],
[
2.7820731860403063,
0.864560806384852,
1.108374143947808
],
[
1.4527597809339035,
0.45146157980200763,
4.67076558128016
],
[
7.844557135753822,
2.437785129300551,
3.624941995135134
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.13376039,
0.08858531,
0.65671906
],
[
0.08858531,
-0.39129046,
0.2040829
],
[
0.65671927,
0.20408296,
-0.21094817
]
] | -22.845967 | -22.845967 | [
[
-0.01015687,
-0.00315636,
0.01320136
],
[
0.00805633,
0.00250359,
-0.01163508
],
[
-0.00055098,
-0.00017122,
0.00688432
],
[
0.00265153,
0.00082399,
-0.0084506
]
] | pbe | true | 8 | agm004130316-pbe-16 | 16 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17361302,
0.02216979,
-0.00350368
],
[
4.2749223,
2.91406976,
-0.00350368
],
[
1.27161136,
0.39516766,
4.74177104
]
] | agm004130316 | [
[
5.269963265473841,
1.637700877029369,
2.4404109620412866
],
[
2.7825071969046022,
0.8646956812823825,
1.107812883519456
],
[
1.453596625377875,
0.4517216459083681,
4.671017582031685
],
[
7.845764210474444,
2.438160245369161,
3.6246751798953567
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.08750391,
0.09109507,
0.59567465
],
[
0.09109507,
-0.1773224,
0.18511266
],
[
0.59567538,
0.18511288,
-0.15761781
]
] | -22.846003 | -22.846003 | [
[
-0.01118374,
-0.00347548,
0.00937287
],
[
0.00790052,
0.00245518,
-0.00969506
],
[
0.00139968,
0.00043497,
0.00650413
],
[
0.00188354,
0.00058533,
-0.00618194
]
] | pbe | true | 8 | agm004130316-pbe-17 | 17 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17499002,
0.02308001,
-0.00146295
],
[
4.27657266,
2.91410033,
-0.00146295
],
[
1.27388552,
0.39587438,
4.74004682
]
] | agm004130316 | [
[
5.272756738618163,
1.6385689817020728,
2.443949711589105
],
[
2.7838084839781967,
0.8651000716937963,
1.106130311726394
],
[
1.4561080346008621,
0.45250209388715285,
4.671772569603619
],
[
7.8493844937648625,
2.4392852912626624,
3.6238757019110777
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.70383456,
0.09118507,
0.49556083
],
[
0.09118507,
0.4387466,
0.15400115
],
[
0.49556078,
0.15400113,
0.05292582
]
] | -22.84607 | -22.84607 | [
[
-0.01061483,
-0.00329868,
0.00301281
],
[
0.00538307,
0.00167285,
-0.00255998
],
[
0.00679513,
0.00211166,
0.00438208
],
[
-0.00156337,
-0.00048583,
-0.00483491
]
] | pbe | true | 8 | agm004130316-pbe-18 | 18 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17774402,
0.02490045,
0.0026185
],
[
4.27987338,
2.91416146,
0.0026185
],
[
1.27843385,
0.39728782,
4.73659838
]
] | agm004130316 | [
[
5.278347761161462,
1.640306451296859,
2.4510227890988947
],
[
2.786407202628445,
0.8659076510271175,
1.102769592357452
],
[
1.4611349412984291,
0.4540642570339835,
4.673278302209754
],
[
7.856620738119828,
2.441534030224299,
3.622280813647513
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.91028921,
0.08741676,
0.28374791
],
[
0.08741676,
1.65615627,
0.08817788
],
[
0.28374863,
0.08817811,
0.42970838
]
] | -22.846042 | -22.846042 | [
[
-0.00606792,
-0.00188568,
-0.01062741
],
[
-0.00159392,
-0.00049533,
0.0099436
],
[
0.0171276,
0.0053226,
-0.00517472
],
[
-0.00946576,
-0.00294159,
0.00585852
]
] | pbe | true | 8 | agm004130316-pbe-19 | 19 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.15996139,
0.01357447,
-0.00680425
],
[
4.25880348,
2.91341358,
-0.00680425
],
[
1.26458495,
0.39298412,
4.73278786
]
] | agm004130316 | [
[
5.245491500025604,
1.6300959990195296,
2.4295701849313587
],
[
2.7769729071657303,
0.8629758385096198,
1.1066804603101432
],
[
1.4487908204235083,
0.45022818428380473,
4.650952299700943
],
[
7.818354465031009,
2.4296423571168866,
3.6243540023854335
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
6.72875329,
0.88153776,
0.88921472
],
[
0.88153776,
4.16599776,
0.27633356
],
[
0.88921486,
0.27633361,
7.80300095
]
] | -22.844302 | -22.844302 | [
[
0.02417037,
0.00751122,
-0.01563761
],
[
-0.011732,
-0.00364585,
0.01968373
],
[
-0.05857749,
-0.01820362,
0.08438832
],
[
0.04613912,
0.01433826,
-0.08843444
]
] | pbe | true | 8 | agm004130316-pbe-2 | 2 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17632487,
0.02396237,
0.00051531
],
[
4.2781725,
2.91412996,
0.00051531
],
[
1.27609008,
0.39655947,
4.73837538
]
] | agm004130316 | [
[
5.275467761643241,
1.6394114626890095,
2.44737682885915
],
[
2.785067053134362,
0.8654911863342807,
1.1045025564930138
],
[
1.4585456811589594,
0.45325961824633143,
4.672501280671192
],
[
7.85289077182434,
2.4403749066959737,
3.6231037613603982
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.28323753,
0.09273432,
0.39337749
],
[
0.09273432,
1.01364568,
0.12224652
],
[
0.3933772,
0.12224643,
0.22815319
]
] | -22.846078 | -22.846078 | [
[
-0.00782893,
-0.00243293,
-0.00411703
],
[
0.00219011,
0.0006806,
0.0043543
],
[
0.00918115,
0.00285315,
-0.00836422
],
[
-0.00354233,
-0.00110082,
0.00812695
]
] | pbe | true | 8 | agm004130316-pbe-20 | 20 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1757646,
0.02359202,
-0.00031502
],
[
4.277501,
2.91411752,
-0.00031502
],
[
1.27516477,
0.39627192,
4.73907692
]
] | agm004130316 | [
[
5.274330936303061,
1.63905817990875,
2.445937220870769
],
[
2.7845378336019984,
0.8653267245753816,
1.1051869184458178
],
[
1.4575235313654815,
0.4529419740996604,
4.672194338620198
],
[
7.851418036481107,
2.4399172353789274,
3.623428809453983
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.04188209,
0.09221388,
0.43492428
],
[
0.09221388,
0.77380322,
0.13515765
],
[
0.43492462,
0.13515776,
0.15913575
]
] | -22.846081 | -22.846081 | [
[
-0.00882581,
-0.00274272,
-0.00126855
],
[
0.00342555,
0.00106453,
0.00149456
],
[
0.0078623,
0.0024433,
-0.00451256
],
[
-0.00246204,
-0.00076511,
0.00428655
]
] | pbe | true | 8 | agm004130316-pbe-21 | 21 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17921562,
0.02426834,
0.0017979
],
[
4.28072751,
2.91551632,
0.0017979
],
[
1.27799741,
0.3971522,
4.73900004
]
] | agm004130316 | [
[
5.278702741786387,
1.6404167715110098,
2.4490170361994803
],
[
2.7871046183769277,
0.8661243836984183,
1.1052727258753297
],
[
1.4609235305655581,
0.4539985673768402,
4.673080595588222
],
[
7.858177342051102,
2.4420177713852538,
3.6255234897269677
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.24797406,
0.03026846,
0.29528873
],
[
0.03026846,
-0.33596879,
0.09176432
],
[
0.29528923,
0.09176448,
-1.05923873
]
] | -22.846119 | -22.846119 | [
[
-0.00566772,
-0.00176131,
-0.00087713
],
[
0.00117379,
0.00036477,
0.00099489
],
[
0.01814057,
0.00563739,
-0.00540887
],
[
-0.01364664,
-0.00424085,
0.0052911
]
] | pbe | true | 8 | agm004130316-pbe-22 | 22 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17972208,
0.02436759,
0.00210798
],
[
4.28120102,
2.9157216,
0.00210798
],
[
1.27841312,
0.39728138,
4.73898876
]
] | agm004130316 | [
[
5.279344330152804,
1.6406161456492803,
2.4494690168464786
],
[
2.7874813103777534,
0.8662414416854759,
1.1052853154319204
],
[
1.4614225628367055,
0.454153640665593,
4.673210693924113
],
[
7.859169259416869,
2.4423260109724647,
3.625830861187375
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.43312667,
0.02696444,
0.29623255
],
[
0.02696444,
-0.51151614,
0.09205763
],
[
0.29623207,
0.09205748,
-1.27148297
]
] | -22.846119 | -22.846119 | [
[
-0.00598145,
-0.0018588,
0.00147713
],
[
0.00262192,
0.00081479,
-0.00075783
],
[
0.01882467,
0.00584998,
-0.00548967
],
[
-0.01546514,
-0.00480597,
0.00477038
]
] | pbe | true | 8 | agm004130316-pbe-23 | 23 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18111476,
0.02474192,
0.00347934
],
[
4.28256056,
2.91620256,
0.00347934
],
[
1.28003828,
0.39778642,
4.73794763
]
] | agm004130316 | [
[
5.28124885704658,
1.6412080037154761,
2.450842204536773
],
[
2.788703940491665,
0.8666213902716972,
1.1052291366954288
],
[
1.463628408940005,
0.4548391355537572,
4.672606679813755
],
[
7.862027580958887,
2.4432142738463782,
3.626629121403106
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.39298589,
-0.02311473,
0.14141275
],
[
-0.02311473,
-0.32578809,
0.04394562
],
[
0.14141256,
0.04394556,
-1.12778251
]
] | -22.846146 | -22.846146 | [
[
-0.00303025,
-0.00094168,
-0.00133186
],
[
0.00189781,
0.00058977,
0.00102402
],
[
0.01691992,
0.00525806,
-0.0038532
],
[
-0.01578748,
-0.00490614,
0.00416105
]
] | pbe | true | 8 | agm004130316-pbe-24 | 24 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18522647,
0.02584709,
0.0075281
],
[
4.28657445,
2.91762252,
0.0075281
],
[
1.28483636,
0.39927748,
4.73487381
]
] | agm004130316 | [
[
5.286872110987353,
1.6429554985298056,
2.4548941820779313
],
[
2.792312681871949,
0.8677428501143887,
1.1050649535643955
],
[
1.4701430526026456,
0.4568636373211723,
4.670823869939742
],
[
7.870464447386416,
2.445836133027408,
3.628985866766669
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.17949871,
-0.14372623,
-0.20674996
],
[
-0.14372623,
0.23833386,
-0.0642499
],
[
-0.20674909,
-0.06424962,
-0.82487485
]
] | -22.846199 | -22.846199 | [
[
0.00185191,
0.0005755,
-0.00291063
],
[
0.00106686,
0.00033154,
0.0022189
],
[
0.0126053,
0.00391724,
0.00214146
],
[
-0.01552406,
-0.00482428,
-0.00144973
]
] | pbe | true | 8 | agm004130316-pbe-25 | 25 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1934499,
0.02805741,
0.01562564
],
[
4.29460222,
2.92046244,
0.01562564
],
[
1.29443252,
0.40225959,
4.72872617
]
] | agm004130316 | [
[
5.298121210289473,
1.646451278538425,
2.4629893544967003
],
[
2.7995263978400837,
0.8699845916383578,
1.1047433692350472
],
[
1.483181237473929,
0.4609153955764065,
4.667259918239943
],
[
7.887330634396514,
2.451077484246811,
3.6336997030283094
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.28163179,
-0.38413771,
-0.89374924
],
[
-0.38413771,
1.39837471,
-0.27774272
],
[
-0.89374969,
-0.27774286,
-0.20744628
]
] | -22.846189 | -22.846189 | [
[
0.01282357,
0.00398507,
-0.00757498
],
[
-0.00060776,
-0.00018887,
0.00435225
],
[
0.00263067,
0.00081751,
0.01558248
],
[
-0.01484648,
-0.00461371,
-0.01235976
]
] | pbe | true | 8 | agm004130316-pbe-26 | 26 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.19066292,
0.02730832,
0.01288132
],
[
4.29188155,
2.91949997,
0.01288132
],
[
1.29118032,
0.40124893,
4.73080965
]
] | agm004130316 | [
[
5.2943091429576805,
1.6452666366612265,
2.4602448321611075
],
[
2.797081239838851,
0.8692247318383526,
1.1048531518915046
],
[
1.4787635190448563,
0.4595425376287343,
4.6684679653391585
],
[
7.881613710895861,
2.4493008873522593,
3.632102183173953
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.1197846,
-0.3037337,
-0.66945499
],
[
-0.3037337,
1.00278162,
-0.20804073
],
[
-0.66945488,
-0.2080407,
-0.42320658
]
] | -22.846214 | -22.846214 | [
[
0.00910329,
0.00282895,
-0.00527119
],
[
0.0009686,
0.000301,
0.0035486
],
[
-0.00048942,
-0.00015209,
0.00591666
],
[
-0.00958248,
-0.00297786,
-0.00419406
]
] | pbe | true | 8 | agm004130316-pbe-27 | 27 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1879447,
0.0265777,
0.01020471
],
[
4.289228,
2.91856124,
0.01020471
],
[
1.28800834,
0.4002632,
4.73284173
]
] | agm004130316 | [
[
5.2905913231353265,
1.6441112757133172,
2.4575670373150182
],
[
2.7946958567785076,
0.8684834436672065,
1.1049609341108724
],
[
1.4744557657521289,
0.45820385296021743,
4.6696463993662976
],
[
7.8760369672141195,
2.4475678416618902,
3.630544131536228
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.04797046,
-0.22011624,
-0.42432112
],
[
-0.22011624,
0.59193871,
-0.1318626
],
[
-0.42432108,
-0.13186259,
-0.6634971
]
] | -22.846219 | -22.846219 | [
[
0.00552206,
0.00171604,
-0.0044058
],
[
0.00069136,
0.00021485,
0.00486144
],
[
0.00481029,
0.00149485,
0.00039682
],
[
-0.01102371,
-0.00342574,
-0.00085246
]
] | pbe | true | 8 | agm004130316-pbe-28 | 28 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18859248,
0.02637757,
0.01014791
],
[
4.28964826,
2.91909327,
0.01014791
],
[
1.28810543,
0.40029338,
4.73096999
]
] | agm004130316 | [
[
5.291191402429649,
1.6442977586862335,
2.456705771662673
],
[
2.795085206738529,
0.8686044390244774,
1.1043678759620077
],
[
1.475016260290386,
0.4583780409486994,
4.668002776662919
],
[
7.8763319103238425,
2.447659500795298,
3.628792280915359
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.02915418,
-0.15983897,
-0.1883431
],
[
-0.15983897,
0.49382878,
-0.05852975
],
[
-0.18834335,
-0.05852983,
-0.15705281
]
] | -22.846243 | -22.846243 | [
[
0.00383506,
0.00119179,
-0.00254235
],
[
0.00205488,
0.00063858,
0.00157051
],
[
0.00402086,
0.00124953,
0.00425862
],
[
-0.0099108,
-0.00307989,
-0.00328679
]
] | pbe | true | 8 | agm004130316-pbe-29 | 29 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.16994952,
0.01813034,
-0.00757155
],
[
4.26961456,
2.9153213,
-0.00757155
],
[
1.26667539,
0.39363375,
4.73361315
]
] | agm004130316 | [
[
5.257668150703676,
1.633880032188783,
2.429915261076513
],
[
2.782486644687879,
0.8646892953542541,
1.1057997291399346
],
[
1.44716712946291,
0.4497236059012042,
4.654844585198219
],
[
7.8387126828122895,
2.435968905492096,
3.620758696921464
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.78438375,
0.31945673,
1.50151699
],
[
0.31945673,
-0.14432235,
0.46661344
],
[
1.5015166,
0.46661332,
3.94640654
]
] | -22.845188 | -22.845188 | [
[
0.03227841,
0.01003088,
-0.0133519
],
[
-0.01867624,
-0.00580385,
0.01795155
],
[
0.01083464,
0.00336699,
0.05033883
],
[
-0.02443681,
-0.00759402,
-0.05493848
]
] | pbe | true | 8 | agm004130316-pbe-3 | 3 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18921112,
0.02618645,
0.01009366
],
[
4.29004961,
2.91960137,
0.01009366
],
[
1.28819815,
0.40032219,
4.72918245
]
] | agm004130316 | [
[
5.291764470861649,
1.6444758474309722,
2.4558831825432295
],
[
2.7954569709382877,
0.8687199698074201,
1.1038015279687983
],
[
1.475551491614,
0.45854436655465314,
4.666433050722569
],
[
7.8766135365860634,
2.4477470212069545,
3.6271193437654023
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.11803844,
-0.10553039,
0.03529124
],
[
-0.10553039,
0.42483028,
0.01096715
],
[
0.03529128,
0.01096716,
0.29077975
]
] | -22.846254 | -22.846254 | [
[
0.00185935,
0.00057782,
-0.00145847
],
[
0.0028181,
0.00087576,
0.00009204
],
[
0.00177025,
0.00055013,
0.00512752
],
[
-0.00644771,
-0.0020037,
-0.00376109
]
] | pbe | true | 8 | agm004130316-pbe-30 | 30 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.19044841,
0.0258042,
0.00998516
],
[
4.29085231,
2.92061757,
0.00998516
],
[
1.2883836,
0.40037982,
4.72560737
]
] | agm004130316 | [
[
5.292910652218108,
1.644832035915594,
2.4542377485804416
],
[
2.7962005512638455,
0.8689510456595373,
1.1026690552503966
],
[
1.4766223716237887,
0.45887715398428053,
4.663293319588071
],
[
7.877176530661929,
2.4479219774481846,
3.6237738760932383
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.36040809,
-0.01224263,
0.47201289
],
[
-0.01224263,
0.39599917,
0.14668336
],
[
0.47201264,
0.14668328,
1.14970469
]
] | -22.846243 | -22.846243 | [
[
-0.00273845,
-0.00085101,
0.0003035
],
[
0.00451908,
0.00140435,
-0.00334359
],
[
-0.0039121,
-0.00121573,
0.00689385
],
[
0.00213147,
0.00066238,
-0.00385376
]
] | pbe | true | 8 | agm004130316-pbe-31 | 31 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18962971,
0.02605713,
0.01005695
],
[
4.29032117,
2.91994516,
0.01005695
],
[
1.28826089,
0.40034169,
4.72797296
]
] | agm004130316 | [
[
5.292152240801646,
1.6445963518568019,
2.455326391923837
],
[
2.7957085201553666,
0.868798141727059,
1.103418492254282
],
[
1.4759138751877257,
0.4586569841150689,
4.665370717783335
],
[
7.8768039217378725,
2.4478061863044878,
3.625987695318276
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.21824768,
-0.0822771,
0.18190882
],
[
-0.0822771,
0.4574389,
0.05653023
],
[
0.18190887,
0.05653025,
0.52042811
]
] | -22.846255 | -22.846255 | [
[
-0.00004178,
-0.00001298,
-0.00291187
],
[
0.0028375,
0.00088179,
0.0000586
],
[
-0.00386837,
-0.00120214,
0.00317819
],
[
0.00107265,
0.00033334,
-0.00032493
]
] | pbe | true | 8 | agm004130316-pbe-32 | 32 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18946212,
0.02610891,
0.01007165
],
[
4.29021245,
2.91980752,
0.01007165
],
[
1.28823577,
0.40033388,
4.7284572
]
] | agm004130316 | [
[
5.291996975075126,
1.644548102525663,
2.455549274731375
],
[
2.795607789120212,
0.8687668392646056,
1.103571879224557
],
[
1.4757688707864776,
0.45861191886592134,
4.665795965940298
],
[
7.876727657900544,
2.447782488347149,
3.626440877388342
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.2039121,
-0.08677266,
0.13388357
],
[
-0.08677266,
0.45617255,
0.04160584
],
[
0.13388362,
0.04160586,
0.48049542
]
] | -22.846255 | -22.846255 | [
[
0.00270258,
0.00083986,
-0.00484814
],
[
0.00222262,
0.0006907,
0.00106226
],
[
-0.00238243,
-0.00074037,
0.00500531
],
[
-0.00254278,
-0.0007902,
-0.00121944
]
] | pbe | true | 8 | agm004130316-pbe-33 | 33 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.19026465,
0.02581095,
0.0103574
],
[
4.29070474,
2.92050786,
0.0103574
],
[
1.28867138,
0.40046925,
4.72861518
]
] | agm004130316 | [
[
5.292978027303737,
1.6448529752459697,
2.455795761459666
],
[
2.796183152930542,
0.868945639920998,
1.1037371050870146
],
[
1.4763537751294362,
0.4587936837866022,
4.666270784114134
],
[
7.877617497713305,
2.4480590155879334,
3.6268065464181887
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.45147967,
-0.01929485,
0.19882014
],
[
-0.01929485,
-0.39538679,
0.06178561
],
[
0.19882004,
0.06178558,
-0.19638603
]
] | -22.846256 | -22.846256 | [
[
-0.00057504,
-0.0001787,
0.00178166
],
[
0.00242999,
0.00075515,
-0.00289019
],
[
0.00152985,
0.00047542,
-0.00120308
],
[
-0.0033848,
-0.00105186,
0.00231161
]
] | pbe | true | 8 | agm004130316-pbe-34 | 34 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18983244,
0.02597142,
0.01020351
],
[
4.29043961,
2.92013069,
0.01020351
],
[
1.28843678,
0.40039635,
4.7285301
]
] | agm004130316 | [
[
5.2924496733362805,
1.6446887887236357,
2.455663001625791
],
[
2.795873298884397,
0.868849351995272,
1.1036481374192582
],
[
1.4760388318346842,
0.458695816271306,
4.66601506227171
],
[
7.877138233829006,
2.4479100870137502,
3.6266096259685425
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.14180464,
-0.06198128,
0.15892713
],
[
-0.06198128,
0.03838375,
0.04938841
],
[
0.15892703,
0.04938838,
0.07326479
]
] | -22.846258 | -22.846258 | [
[
0.000518,
0.00016097,
0.00006473
],
[
0.00135627,
0.00042148,
-0.00081599
],
[
-0.00059201,
-0.00018397,
0.0006797
],
[
-0.00128226,
-0.00039848,
0.00007156
]
] | pbe | true | 8 | agm004130316-pbe-35 | 35 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18983244,
0.02597142,
0.01020351
],
[
4.29043961,
2.92013069,
0.01020351
],
[
1.28843678,
0.40039635,
4.7285301
]
] | agm004130316 | [
[
5.2924496733362805,
1.6446887887236357,
2.455663001625791
],
[
2.795873298884397,
0.868849351995272,
1.1036481374192582
],
[
1.4760388318346842,
0.458695816271306,
4.66601506227171
],
[
7.877138233829006,
2.4479100870137502,
3.6266096259685425
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.04788624,
-0.0080003,
0.15776863
],
[
-0.0080003,
-0.02462823,
0.04902839
],
[
0.1577684,
0.04902832,
-0.01855224
]
] | -22.843603 | -22.843603 | [
[
0.00083061,
0.00025812,
-0.0010476
],
[
0.00227453,
0.00070684,
-0.00140528
],
[
-0.0000311,
-0.00000966,
0.00128999
],
[
-0.00307404,
-0.00095529,
0.00116289
]
] | pbe | true | 8 | agm004130316-pbe-36 | 36 | 1 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17433794,
0.02013203,
-0.00790867
],
[
4.27436455,
2.91615948,
-0.00790867
],
[
1.26759385,
0.39391917,
4.73397575
]
] | agm004130316 | [
[
5.263018498416596,
1.6355427151236255,
2.4300668904873004
],
[
2.7849090194297252,
0.8654420767760836,
1.105412765675101
],
[
1.4464518424746,
0.4495013206327151,
4.65655500100908
],
[
7.847658917867992,
2.438749052043853,
3.6191787553264496
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-1.76944491,
0.06650447,
1.76371031
],
[
0.06650447,
-1.96278286,
0.54809299
],
[
1.76371051,
0.54809305,
2.29454871
]
] | -22.84519 | -22.84519 | [
[
0.03658826,
0.01137022,
-0.01247629
],
[
-0.02169851,
-0.00674306,
0.01665542
],
[
0.03990537,
0.01240105,
0.03551921
],
[
-0.05479513,
-0.01702821,
-0.03969834
]
] | pbe | true | 8 | agm004130316-pbe-4 | 4 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17249661,
0.01929214,
-0.00776722
],
[
4.27237151,
2.91580779,
-0.00776722
],
[
1.26720847,
0.39379941,
4.7338236
]
] | agm004130316 | [
[
5.260773560222025,
1.6348450727941954,
2.430003255877448
],
[
2.783892641009674,
0.8651262243488111,
1.1055751073894542
],
[
1.4467516783186865,
0.4495944990840015,
4.655837385887196
],
[
7.8439054881217,
2.4375826277109867,
3.6198416381841385
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.63966781,
0.22716198,
1.65572307
],
[
0.22716198,
-1.30005996,
0.51453473
],
[
1.65572329,
0.5145348,
2.94241392
]
] | -22.845218 | -22.845218 | [
[
0.03322441,
0.01032486,
-0.01230952
],
[
-0.02116828,
-0.00657828,
0.01762483
],
[
0.03156903,
0.00981043,
0.03838063
],
[
-0.04362516,
-0.01355701,
-0.04369595
]
] | pbe | true | 8 | agm004130316-pbe-5 | 5 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1722432,
0.01979695,
-0.00581104
],
[
4.27244885,
2.91524826,
-0.00581104
],
[
1.2689788,
0.39434956,
4.73765513
]
] | agm004130316 | [
[
5.262348473267785,
1.6353344927494269,
2.433660822163662
],
[
2.7837920623643884,
0.8650949672435536,
1.1078397909953317
],
[
1.4489399793536668,
0.45027453823740543,
4.660660076626225
],
[
7.844404667150868,
2.4377377500635613,
3.6245440624751124
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.68367981,
0.1410898,
0.97771113
],
[
0.1410898,
-1.09384791,
0.30383483
],
[
0.97771138,
0.30383491,
1.60333713
]
] | -22.84552 | -22.84552 | [
[
0.02986264,
0.00928015,
-0.00461342
],
[
-0.01846234,
-0.00573738,
0.00703388
],
[
0.02413018,
0.00749873,
0.03367154
],
[
-0.03553048,
-0.0110415,
-0.036092
]
] | pbe | true | 8 | agm004130316-pbe-6 | 6 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17161478,
0.02104879,
-0.00096004
],
[
4.27264065,
2.91386074,
-0.00096004
],
[
1.27336892,
0.39571384,
4.74715669
]
] | agm004130316 | [
[
5.266253188845635,
1.6365479298780197,
2.4427318592789495
],
[
2.783543444849116,
0.8650177078394694,
1.1134559793892331
],
[
1.454368838897604,
0.45196161842807747,
4.672624965491397
],
[
7.845640066850199,
2.4381216682035287,
3.6361988008212185
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.60280536,
0.04448524,
-0.70660782
],
[
0.04448524,
-0.73213026,
-0.2195864
],
[
-0.70660769,
-0.21958636,
-1.80947068
]
] | -22.845795 | -22.845795 | [
[
0.01625901,
0.00505267,
0.01735718
],
[
-0.01180767,
-0.00366937,
-0.01689149
],
[
0.00930578,
0.00289188,
0.01202986
],
[
-0.01375712,
-0.00427518,
-0.01249555
]
] | pbe | true | 8 | agm004130316-pbe-7 | 7 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17165811,
0.02096248,
-0.00129451
],
[
4.27262743,
2.9139564,
-0.00129451
],
[
1.27306623,
0.39561978,
4.74650157
]
] | agm004130316 | [
[
5.2659839077953485,
1.636464246547437,
2.4421064339100123
],
[
2.7835605916087083,
0.8650230355626155,
1.1130687487104265
],
[
1.4539945701004764,
0.4518453142868244,
4.67180005599451
],
[
7.8455548282261285,
2.4380951775593207,
3.6353952038500674
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.61544127,
0.05726266,
-0.55931372
],
[
0.05726266,
-0.78191196,
-0.17381308
],
[
-0.55931458,
-0.17381335,
-1.50397274
]
] | -22.845797 | -22.845797 | [
[
0.0171332,
0.00532434,
0.0159596
],
[
-0.01172745,
-0.00364444,
-0.01733789
],
[
0.00823769,
0.00255996,
0.01114047
],
[
-0.01364344,
-0.00423985,
-0.00976218
]
] | pbe | true | 8 | agm004130316-pbe-8 | 8 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.17049074,
0.02122084,
-0.00165132
],
[
4.27181211,
2.91308191,
-0.00165132
],
[
1.27247153,
0.39543497,
4.74503483
]
] | agm004130316 | [
[
5.2654785413424685,
1.636307204620276,
2.441421815335172
],
[
2.782387145151945,
0.864658377237212,
1.1121116205778447
],
[
1.453765653896733,
0.4517741760414669,
4.6709966000837335
],
[
7.843001677910539,
2.4373017667123666,
3.633103126486624
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cd",
"In",
"Tc",
"Tc"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.84217872,
0.03250278,
-0.48775012
],
[
0.03250278,
0.74768852,
-0.15157388
],
[
-0.48775051,
-0.15157401,
-0.21229371
]
] | -22.845869 | -22.845869 | [
[
0.009642,
0.00299636,
0.01443516
],
[
-0.00649719,
-0.00201907,
-0.01474278
],
[
-0.00259209,
-0.00080552,
0.01693592
],
[
-0.00055273,
-0.00017177,
-0.01662829
]
] | pbe | true | 8 | agm004130316-pbe-9 | 9 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.81646221,
0,
0
],
[
-1.07460179,
2.60339978,
0
],
[
0,
0,
8.29004862
]
] | agm004130317 | [
[
0.87093021,
1.30169989,
6.278404074480195
],
[
0,
0,
8.149388214845985
],
[
0.87093021,
1.30169989,
2.056282561015654
],
[
0,
0,
4.241046699658168
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
35.81332528,
13.62086284,
0
],
[
13.62086284,
47.05785535,
0
],
[
0,
0,
70.12533952
]
] | -34.383712 | -34.997712 | [
[
0,
0,
-0.83950149
],
[
0,
0,
1.01697124
],
[
0,
0,
-0.29973973
],
[
0,
0,
0.12226999
]
] | pbe | true | 35 | agm004130317-pbe-0 | 0 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.86261639,
0.0175538,
0
],
[
-1.07598573,
2.65275997,
0
],
[
0,
0,
8.55605653
]
] | agm004130317 | [
[
0.89331533,
1.335156885,
6.438063772788556
],
[
0,
0,
8.461518351264766
],
[
0.89331533,
1.335156885,
2.1073395256653744
],
[
0,
0,
4.3832196752813015
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-62.06746945,
-9.14861747,
0
],
[
-9.14861747,
-69.61999424,
0
],
[
0,
0,
-70.29629111
]
] | -34.408901 | -35.022901 | [
[
0,
0,
0.08828996
],
[
0,
0,
0.47394771
],
[
0,
0,
-0.72865614
],
[
0,
0,
0.16641847
]
] | pbe | true | 35 | agm004130317-pbe-1 | 1 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.85168877,
-0.00891743,
0
],
[
-1.09628508,
2.6325591,
0
],
[
0,
0,
8.46676297
]
] | agm004130317 | [
[
0.877701845,
1.311820835,
6.335168607982057
],
[
0,
0,
8.38290789554223
],
[
0.877701845,
1.311820835,
2.024867004737756
],
[
0,
0,
4.423964001405586
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-6.90697772,
4.94668805,
0
],
[
4.94668805,
-2.82330232,
0
],
[
0,
0,
2.63821432
]
] | -34.484885 | -35.098885 | [
[
0,
0,
0.04502041
],
[
0,
0,
-0.02756155
],
[
0,
0,
-0.0600504
],
[
0,
0,
0.04259154
]
] | pbe | true | 35 | agm004130317-pbe-10 | 10 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.85249007,
-0.00994611,
0
],
[
-1.09754167,
2.63290729,
0
],
[
0,
0,
8.47307452
]
] | agm004130317 | [
[
0.8774742,
1.31148059,
6.3374788762603265
],
[
0,
0,
8.384055805977663
],
[
0.8774742,
1.31148059,
2.0227802999279176
],
[
0,
0,
4.4383713178340924
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-8.39550595,
5.6135876,
0
],
[
5.6135876,
-3.7612801,
0
],
[
0,
0,
2.36535189
]
] | -34.485165 | -35.099165 | [
[
0,
0,
0.04247798
],
[
0,
0,
0.02992757
],
[
0,
0,
-0.08815354
],
[
0,
0,
0.01574799
]
] | pbe | true | 35 | agm004130317-pbe-11 | 11 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84280307,
-0.00393039,
0
],
[
-1.08828501,
2.62624836,
0
],
[
0,
0,
8.48772882
]
] | agm004130317 | [
[
0.8772590299999999,
1.311158985,
6.3480430023817815
],
[
0,
0,
8.395085175052412
],
[
0.8772590299999999,
1.311158985,
2.0190308851415772
],
[
0,
0,
4.457162987424228
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
2.53296638,
2.98760467,
0
],
[
2.98760467,
4.99934541,
0
],
[
0,
0,
6.36679356
]
] | -34.486906 | -35.100906 | [
[
0,
0,
0.01367476
],
[
0,
0,
0.00051945
],
[
0,
0,
-0.01390805
],
[
0,
0,
-0.00028615
]
] | pbe | true | 35 | agm004130317-pbe-12 | 12 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84151042,
-0.00312764,
0
],
[
-1.08704979,
2.62535978,
0
],
[
0,
0,
8.48968431
]
] | agm004130317 | [
[
0.877230315,
1.31111607,
6.349452638889207
],
[
0,
0,
8.39655688775514
],
[
0.877230315,
1.31111607,
2.01853034859008
],
[
0,
0,
4.4596708997655705
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
3.88406126,
2.60570739,
0
],
[
2.60570739,
6.03516985,
0
],
[
0,
0,
6.71435443
]
] | -34.486922 | -35.100922 | [
[
0,
0,
0.009567
],
[
0,
0,
-0.00247413
],
[
0,
0,
-0.00347574
],
[
0,
0,
-0.00361712
]
] | pbe | true | 35 | agm004130317-pbe-13 | 13 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.83993299,
0.00418292,
0
],
[
-1.07969041,
2.62669098,
0
],
[
0,
0,
8.52492452
]
] | agm004130317 | [
[
0.88012129,
1.3154369499999998,
6.3759739933882
],
[
0,
0,
8.428957313447231
],
[
0.88012129,
1.3154369499999998,
2.0218629978495257
],
[
0,
0,
4.485516995315046
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.48993648,
-1.90304423,
0
],
[
-1.90304423,
-2.06097045,
0
],
[
0,
0,
-5.06240219
]
] | -34.48735 | -35.10135 | [
[
0,
0,
0.00142998
],
[
0,
0,
0.03740495
],
[
0,
0,
-0.05439197
],
[
0,
0,
0.01555704
]
] | pbe | true | 35 | agm004130317-pbe-14 | 14 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84049662,
0.00157078,
0
],
[
-1.08232,
2.62621533,
0
],
[
0,
0,
8.5123328
]
] | agm004130317 | [
[
0.8790883100000001,
1.313893055,
6.3664977258088955
],
[
0,
0,
8.41737900446592
],
[
0.8790883100000001,
1.313893055,
2.020669562453248
],
[
0,
0,
4.476285707271935
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.22772561,
-0.31959147,
0
],
[
-0.31959147,
0.96389094,
0
],
[
0,
0,
-0.7558096
]
] | -34.487533 | -35.101533 | [
[
0,
0,
0.00502615
],
[
0,
0,
0.02010947
],
[
0,
0,
-0.0352364
],
[
0,
0,
0.01010078
]
] | pbe | true | 35 | agm004130317-pbe-15 | 15 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8404728,
0.00168121,
0
],
[
-1.08220884,
2.62623544,
0
],
[
0,
0,
8.5128651
]
] | agm004130317 | [
[
0.87913198,
1.313958325,
6.366898309465387
],
[
0,
0,
8.417868420904732
],
[
0.87913198,
1.313958325,
2.020719985821099
],
[
0,
0,
4.476675948680134
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.11742089,
-0.38776782,
0
],
[
-0.38776782,
0.79730409,
0
],
[
0,
0,
-1.01350511
]
] | -34.487533 | -35.101533 | [
[
0,
0,
0.00699311
],
[
0,
0,
0.01970406
],
[
0,
0,
-0.03826258
],
[
0,
0,
0.01156541
]
] | pbe | true | 35 | agm004130317-pbe-16 | 16 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.841689,
0.00170735,
0
],
[
-1.0826487,
2.62736961,
0
],
[
0,
0,
8.51161331
]
] | agm004130317 | [
[
0.8795201500000001,
1.3145384800000002,
6.366266367298619
],
[
0,
0,
8.417295697331223
],
[
0.8795201500000001,
1.3145384800000002,
2.018485517006353
],
[
0,
0,
4.476985693363803
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.63114249,
-0.46025769,
0
],
[
-0.46025769,
0.25118261,
0
],
[
0,
0,
-0.30379649
]
] | -34.487638 | -35.101638 | [
[
0,
0,
0.00059785
],
[
0,
0,
0.02129136
],
[
0,
0,
-0.02997822
],
[
0,
0,
0.00808901
]
] | pbe | true | 35 | agm004130317-pbe-17 | 17 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84447992,
0.00176734,
0
],
[
-1.0836581,
2.62997229,
0
],
[
0,
0,
8.50874071
]
] | agm004130317 | [
[
0.8804109099999999,
1.3158698149999999,
6.3648157763767745
],
[
0,
0,
8.415980971401792
],
[
0.8804109099999999,
1.3158698149999999,
2.013359498651975
],
[
0,
0,
4.477695528569457
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.99216634,
-0.66120071,
0
],
[
-0.66120071,
-1.53801217,
0
],
[
0,
0,
0.70513381
]
] | -34.487678 | -35.101678 | [
[
0,
0,
-0.01027751
],
[
0,
0,
-0.00487455
],
[
0,
0,
0.00150516
],
[
0,
0,
0.01364691
]
] | pbe | true | 35 | agm004130317-pbe-18 | 18 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84360528,
0.00174854,
0
],
[
-1.08334177,
2.62915665,
0
],
[
0,
0,
8.50964094
]
] | agm004130317 | [
[
0.8801317549999998,
1.315452595,
6.365270309835306
],
[
0,
0,
8.416392890254347
],
[
0.8801317549999998,
1.315452595,
2.0149660521254846
],
[
0,
0,
4.477473012688456
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.68579558,
-0.60319594,
0
],
[
-0.60319594,
-1.18375631,
0
],
[
0,
0,
0.13917207
]
] | -34.487696 | -35.101696 | [
[
0,
0,
-0.00743202
],
[
0,
0,
0.00175264
],
[
0,
0,
-0.00512828
],
[
0,
0,
0.01080766
]
] | pbe | true | 35 | agm004130317-pbe-19 | 19 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84173288,
0.00961118,
0
],
[
-1.07535953,
2.63042582,
0
],
[
0,
0,
8.43569517
]
] | agm004130317 | [
[
0.8831866749999999,
1.3200185,
6.365564271450473
],
[
0,
0,
8.320600232239554
],
[
0.8831866749999999,
1.3200185,
2.0841456250771593
],
[
0,
0,
4.318927796232815
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-22.15371732,
-0.39938999,
0
],
[
-0.39938999,
-22.48342865,
0
],
[
0,
0,
-13.99445673
]
] | -34.447596 | -35.061596 | [
[
0,
0,
-0.24659406
],
[
0,
0,
0.61642672
],
[
0,
0,
-0.50552776
],
[
0,
0,
0.1356951
]
] | pbe | true | 35 | agm004130317-pbe-2 | 2 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84324801,
0.00174086,
0
],
[
-1.08321256,
2.62882347,
0
],
[
0,
0,
8.51000867
]
] | agm004130317 | [
[
0.880017725,
1.315282165,
6.365456019328961
],
[
0,
0,
8.416561200895684
],
[
0.880017725,
1.315282165,
2.0156223600168106
],
[
0,
0,
4.477382094758544
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.41130313,
-0.58584035,
0
],
[
-0.58584035,
-0.89493618,
0
],
[
0,
0,
0.05325149
]
] | -34.487695 | -35.101695 | [
[
0,
0,
-0.00654651
],
[
0,
0,
0.00494773
],
[
0,
0,
-0.00825041
],
[
0,
0,
0.0098492
]
] | pbe | true | 35 | agm004130317-pbe-20 | 20 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84296458,
0.00087545,
0
],
[
-1.08390436,
2.62823129,
0
],
[
0,
0,
8.50990755
]
] | agm004130317 | [
[
0.8795301099999999,
1.31455337,
6.365117510886751
],
[
0,
0,
8.416901834296219
],
[
0.8795301099999999,
1.31455337,
2.014639768340775
],
[
0,
0,
4.4781097614762535
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.79894264,
-0.07728571,
0
],
[
-0.07728571,
0.7351404,
0
],
[
0,
0,
1.3833124
]
] | -34.487716 | -35.101716 | [
[
0,
0,
-0.00719085
],
[
0,
0,
-0.00590515
],
[
0,
0,
0.00333955
],
[
0,
0,
0.00975645
]
] | pbe | true | 35 | agm004130317-pbe-21 | 21 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84300301,
0.00099278,
0
],
[
-1.08381057,
2.62831157,
0
],
[
0,
0,
8.50992126
]
] | agm004130317 | [
[
0.8795962199999999,
1.314652175,
6.3651634220642475
],
[
0,
0,
8.416855654810876
],
[
0.8795962199999999,
1.314652175,
2.0147729605506703
],
[
0,
0,
4.478011112574206
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.80033933,
-0.14318708,
0
],
[
-0.14318708,
0.68213305,
0
],
[
0,
0,
1.34979434
]
] | -34.487717 | -35.101717 | [
[
0,
0,
-0.00827072
],
[
0,
0,
-0.00981081
],
[
0,
0,
0.00535678
],
[
0,
0,
0.01272475
]
] | pbe | true | 35 | agm004130317-pbe-22 | 22 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84313772,
0.00059774,
0
],
[
-1.08422712,
2.62828537,
0
],
[
0,
0,
8.51113962
]
] | agm004130317 | [
[
0.8794553,
1.314441555,
6.365876834456142
],
[
0,
0,
8.418130822457998
],
[
0.8794553,
1.314441555,
2.0147321183187095
],
[
0,
0,
4.479109274767151
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.72686134,
0.04154406,
0
],
[
0.04154406,
0.76115752,
0
],
[
0,
0,
1.21933855
]
] | -34.487729 | -35.101729 | [
[
0,
0,
-0.00732762
],
[
0,
0,
-0.00838434
],
[
0,
0,
0.00282137
],
[
0,
0,
0.0128906
]
] | pbe | true | 35 | agm004130317-pbe-23 | 23 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84354187,
-0.00058738,
0
],
[
-1.08547679,
2.62820677,
0
],
[
0,
0,
8.5147947
]
] | agm004130317 | [
[
0.8790325400000001,
1.313809695,
6.36801681685733
],
[
0,
0,
8.421956445870801
],
[
0.8790325400000001,
1.313809695,
2.014609281406488
],
[
0,
0,
4.48240420586538
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.59112933,
0.54353131,
0
],
[
0.54353131,
1.03983469,
0
],
[
0,
0,
0.90532526
]
] | -34.487746 | -35.101746 | [
[
0,
0,
-0.0039732
],
[
0,
0,
-0.01146536
],
[
0,
0,
0.00261409
],
[
0,
0,
0.01282448
]
] | pbe | true | 35 | agm004130317-pbe-24 | 24 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84386939,
-0.00041159,
0
],
[
-1.08543926,
2.62857659,
0
],
[
0,
0,
8.51644184
]
] | agm004130317 | [
[
0.879215065,
1.3140825,
6.369130636650481
],
[
0,
0,
8.423399883226837
],
[
0.879215065,
1.3140825,
2.0149656971559193
],
[
0,
0,
4.4836083829667635
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.4168372,
0.35464271,
0
],
[
0.35464271,
-0.12406642,
0
],
[
0,
0,
-0.16941543
]
] | -34.48776 | -35.10176 | [
[
0,
0,
0.00292807
],
[
0,
0,
-0.00488234
],
[
0,
0,
-0.00704255
],
[
0,
0,
0.00899682
]
] | pbe | true | 35 | agm004130317-pbe-25 | 25 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84389,
-0.00040053,
0
],
[
-1.0854369,
2.62859986,
0
],
[
0,
0,
8.5165455
]
] | agm004130317 | [
[
0.87922655,
1.314099665,
6.369200750721
],
[
0,
0,
8.42349065791062
],
[
0.87922655,
1.314099665,
2.014988178843495
],
[
0,
0,
4.483684162524885
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.30974666,
0.42186578,
0
],
[
0.42186578,
0.03851927,
0
],
[
0,
0,
0.01806603
]
] | -34.487761 | -35.101761 | [
[
0,
0,
-0.00052779
],
[
0,
0,
-0.0070497
],
[
0,
0,
-0.00636187
],
[
0,
0,
0.01393936
]
] | pbe | true | 35 | agm004130317-pbe-26 | 26 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84393122,
-0.0003784,
0
],
[
-1.08543218,
2.62864641,
0
],
[
0,
0,
8.51675282
]
] | agm004130317 | [
[
0.87924952,
1.314134005,
6.369340978320934
],
[
0,
0,
8.423672376754938
],
[
0.87924952,
1.314134005,
2.0150330569018484
],
[
0,
0,
4.483835723189809
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.41064622,
0.35056004,
0
],
[
0.35056004,
-0.12124584,
0
],
[
0,
0,
-0.17454509
]
] | -34.487761 | -35.101761 | [
[
0,
0,
0.00449335
],
[
0,
0,
-0.00604598
],
[
0,
0,
-0.00834283
],
[
0,
0,
0.00989546
]
] | pbe | true | 35 | agm004130317-pbe-27 | 27 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84394571,
-0.00037063,
0
],
[
-1.08543052,
2.62866276,
0
],
[
0,
0,
8.51682567
]
] | agm004130317 | [
[
0.8792575949999999,
1.314146065,
6.369390179508959
],
[
0,
0,
8.423736169249102
],
[
0.8792575949999999,
1.314146065,
2.015048759920967
],
[
0,
0,
4.483888981152714
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.38380026,
0.39836215,
0
],
[
0.39836215,
-0.05493746,
0
],
[
0,
0,
-0.07680188
]
] | -34.487761 | -35.101761 | [
[
0,
0,
-0.00175378
],
[
0,
0,
-0.00691532
],
[
0,
0,
-0.00760137
],
[
0,
0,
0.01627047
]
] | pbe | true | 35 | agm004130317-pbe-28 | 28 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84397468,
-0.00035508,
0
],
[
-1.0854272,
2.62869547,
0
],
[
0,
0,
8.51697136
]
] | agm004130317 | [
[
0.87927374,
1.314170195,
6.369488744474851
],
[
0,
0,
8.423863914262194
],
[
0.87927374,
1.314170195,
2.0150803338539967
],
[
0,
0,
4.483995492578672
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.58155346,
0.26942789,
0
],
[
0.26942789,
-0.35913069,
0
],
[
0,
0,
-0.45189257
]
] | -34.487761 | -35.101761 | [
[
0,
0,
0.00636761
],
[
0,
0,
-0.00270347
],
[
0,
0,
-0.00937441
],
[
0,
0,
0.00571028
]
] | pbe | true | 35 | agm004130317-pbe-29 | 29 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.82501089,
0.01306042,
0
],
[
-1.06579107,
2.61628487,
0
],
[
0,
0,
8.44558864
]
] | agm004130317 | [
[
0.8796099100000001,
1.314672645,
6.353070411022311
],
[
0,
0,
8.368493759746851
],
[
0.8796099100000001,
1.314672645,
2.061124117973309
],
[
0,
0,
4.33128331125753
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
13.84492139,
-4.60264766,
0
],
[
-4.60264766,
10.04526415,
0
],
[
0,
0,
4.21662861
]
] | -34.470993 | -35.084993 | [
[
0,
0,
-0.09339521
],
[
0,
0,
-0.08120347
],
[
0,
0,
-0.01811335
],
[
0,
0,
0.19271203
]
] | pbe | true | 35 | agm004130317-pbe-3 | 3 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84396178,
-0.000362,
0
],
[
-1.08542867,
2.62868091,
0
],
[
0,
0,
8.51690649
]
] | agm004130317 | [
[
0.879266555,
1.314159455,
6.36944483002865
],
[
0,
0,
8.423806992790903
],
[
0.879266555,
1.314159455,
2.015066263415235
],
[
0,
0,
4.483948053596149
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.36815952,
0.38733227,
0
],
[
0.38733227,
-0.04840228,
0
],
[
0,
0,
-0.06278208
]
] | -34.487761 | -35.101761 | [
[
0,
0,
-0.00015061
],
[
0,
0,
-0.00644083
],
[
0,
0,
-0.00917658
],
[
0,
0,
0.01576802
]
] | pbe | true | 35 | agm004130317-pbe-30 | 30 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84396882,
-0.00035822,
0
],
[
-1.08542787,
2.62868886,
0
],
[
0,
0,
8.5169419
]
] | agm004130317 | [
[
0.8792704750000001,
1.31416532,
6.3694688418012735
],
[
0,
0,
8.42383809792596
],
[
0.8792704750000001,
1.31416532,
2.015073959925305
],
[
0,
0,
4.4839739355168815
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.42140293,
0.30850204,
0
],
[
0.30850204,
-0.16672299,
0
],
[
0,
0,
-0.23434593
]
] | -34.487761 | -35.101761 | [
[
0,
0,
0.00286973
],
[
0,
0,
-0.00224719
],
[
0,
0,
-0.00907201
],
[
0,
0,
0.00844947
]
] | pbe | true | 35 | agm004130317-pbe-31 | 31 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84383346,
-0.0001476,
0
],
[
-1.08518153,
2.6286441,
0
],
[
0,
0,
8.51701218
]
] | agm004130317 | [
[
0.8793259649999999,
1.31424825,
6.369543545540269
],
[
0,
0,
8.423815625921568
],
[
0.8793259649999999,
1.31424825,
2.0149115602926475
],
[
0,
0,
4.484259803415638
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.43726319,
0.17837236,
0
],
[
0.17837236,
-0.29001015,
0
],
[
0,
0,
-0.32107684
]
] | -34.487768 | -35.101768 | [
[
0,
0,
0.0021227
],
[
0,
0,
-0.0021501
],
[
0,
0,
-0.00830525
],
[
0,
0,
0.00833265
]
] | pbe | true | 35 | agm004130317-pbe-32 | 32 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84342736,
0.00048428,
0
],
[
-1.08444251,
2.62850981,
0
],
[
0,
0,
8.51722302
]
] | agm004130317 | [
[
0.8794924250000001,
1.314497045,
6.369767658949991
],
[
0,
0,
8.423748200800103
],
[
0.8794924250000001,
1.314497045,
2.0144243436672475
],
[
0,
0,
4.485117346582657
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.04372696,
-0.12947468,
0
],
[
-0.12947468,
-0.06315922,
0
],
[
0,
0,
-0.00619644
]
] | -34.487782 | -35.101782 | [
[
0,
0,
-0.00140709
],
[
0,
0,
-0.00345881
],
[
0,
0,
-0.00424947
],
[
0,
0,
0.00911537
]
] | pbe | true | 35 | agm004130317-pbe-33 | 33 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84261517,
0.00174804,
0
],
[
-1.08296446,
2.62824124,
0
],
[
0,
0,
8.51764469
]
] | agm004130317 | [
[
0.8798253550000001,
1.3149946399999999,
6.370215888157902
],
[
0,
0,
8.423613384856722
],
[
0.8798253550000001,
1.3149946399999999,
2.0134499134556143
],
[
0,
0,
4.486832538529759
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.87440846,
-0.68278809,
0
],
[
-0.68278809,
0.31074144,
0
],
[
0,
0,
0.54430505
]
] | -34.487782 | -35.101782 | [
[
0,
0,
-0.00615229
],
[
0,
0,
-0.0053638
],
[
0,
0,
0.00418204
],
[
0,
0,
0.00733405
]
] | pbe | true | 35 | agm004130317-pbe-34 | 34 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84311477,
0.00097068,
0
],
[
-1.08387364,
2.62840645,
0
],
[
0,
0,
8.51738531
]
] | agm004130317 | [
[
0.8796205650000001,
1.314688565,
6.369940134933222
],
[
0,
0,
8.42369628611018
],
[
0.8796205650000001,
1.314688565,
2.0140492932956824
],
[
0,
0,
4.485777560660915
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.50928447,
-0.27240669,
0
],
[
-0.27240669,
0.28440259,
0
],
[
0,
0,
0.3863093
]
] | -34.487787 | -35.101787 | [
[
0,
0,
-0.00650948
],
[
0,
0,
-0.00184945
],
[
0,
0,
0.00133432
],
[
0,
0,
0.00702461
]
] | pbe | true | 35 | agm004130317-pbe-35 | 35 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84316282,
0.00109914,
0
],
[
-1.08377323,
2.62849988,
0
],
[
0,
0,
8.51791559
]
] | agm004130317 | [
[
0.8796947949999999,
1.31479951,
6.3702713857127655
],
[
0,
0,
8.424092623717579
],
[
0.8796947949999999,
1.31479951,
2.0139935090057155
],
[
0,
0,
4.486431456563939
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.1915376,
-0.38910148,
0
],
[
-0.38910148,
-0.12968018,
0
],
[
0,
0,
0.05179876
]
] | -34.48779 | -35.10179 | [
[
0,
0,
-0.00374885
],
[
0,
0,
-0.00161177
],
[
0,
0,
-0.00335347
],
[
0,
0,
0.00871409
]
] | pbe | true | 35 | agm004130317-pbe-36 | 36 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84329208,
0.00144468,
0
],
[
-1.08350315,
2.6287512,
0
],
[
0,
0,
8.51934192
]
] | agm004130317 | [
[
0.8798944649999999,
1.31509794,
6.371162422591018
],
[
0,
0,
8.42515855043234
],
[
0.8798944649999999,
1.31509794,
2.013843361857912
],
[
0,
0,
4.488190379925312
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.36302945,
-0.57506185,
0
],
[
-0.57506185,
-0.83776445,
0
],
[
0,
0,
-0.52406269
]
] | -34.487793 | -35.101793 | [
[
0,
0,
0.00106437
],
[
0,
0,
0.00140957
],
[
0,
0,
-0.00842555
],
[
0,
0,
0.00595161
]
] | pbe | true | 35 | agm004130317-pbe-37 | 37 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84324089,
0.00130784,
0
],
[
-1.08361011,
2.62865167,
0
],
[
0,
0,
8.51877706
]
] | agm004130317 | [
[
0.8798153900000001,
1.314979755,
6.370809592267447
],
[
0,
0,
8.424736405903706
],
[
0.8798153900000001,
1.314979755,
2.0139027878119498
],
[
0,
0,
4.487493864016896
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.14902607,
-0.47989188,
0
],
[
-0.47989188,
-0.54519471,
0
],
[
0,
0,
-0.26786759
]
] | -34.487793 | -35.101793 | [
[
0,
0,
-0.00226655
],
[
0,
0,
0.00066751
],
[
0,
0,
-0.00311343
],
[
0,
0,
0.00471247
]
] | pbe | true | 35 | agm004130317-pbe-38 | 38 | 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.