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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
4.69960979,
0,
0
],
[
0,
2.85131952,
-0.01376726
],
[
0,
0.64142288,
5.28723639
]
] | agm004130333 | [
[
2.349804895,
0.8731856,
1.3183672825000001
],
[
2.349804895,
2.6195568,
3.9551018475000004
],
[
0,
2.6730608799759423,
0.10265886996146
],
[
0,
1.9246298400240578,
2.52030843503854
]
] | [{"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"
] | 2024-04-27 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-1.04700003,
0,
0
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[
0,
1.63777516,
-0.26673696
],
[
0,
-0.26673695,
0.02343401
]
] | -22.342927 | -22.342927 | [
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0,
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0
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[
0,
0,
0
],
[
0,
-0.01851176,
-0.00419992
],
[
0,
0.01851176,
0.00419992
]
] | pbe | true | 10 | agm004130333-pbe-6 | 6 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
4.70052266,
0,
0
],
[
0,
2.85322793,
-0.01584322
],
[
0,
0.63799003,
5.28460848
]
] | agm004130333 | [
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0.87280449,
1.317191315
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2.61841347,
3.9515739450000003
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0,
2.6733244597912256,
0.10152451492348
],
[
0,
1.9255124502087746,
2.5170148950765205
]
] | [{"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"
] | 2024-04-27 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
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[
0,
1.06784653,
-0.00200631
],
[
0,
-0.0020063,
0.04203648
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] | -22.343004 | -22.343004 | [
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0
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[
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0
],
[
0,
-0.01978727,
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],
[
0,
0.01978727,
0.00644532
]
] | pbe | true | 10 | agm004130333-pbe-7 | 7 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
4.70227972,
0,
0
],
[
0,
2.85690114,
-0.01983893
],
[
0,
0.63138263,
5.27955041
]
] | agm004130333 | [
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1.31492787
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2.6162128275,
3.94478361
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2.6738259058600864,
0.09934370697739381
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[
0,
1.927217119139914,
2.5106731030226057
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] | [{"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"
] | 2024-04-27 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-1.05532905,
0,
0
],
[
0,
0.07269482,
0.41455994
],
[
0,
0.41455918,
0.04765694
]
] | -22.343061 | -22.343061 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
-0.01995635,
-0.01086314
],
[
0,
0.01995635,
0.01086314
]
] | pbe | true | 10 | agm004130333-pbe-8 | 8 | 0 |
[
"Cd",
"In",
"Tc"
] | 4 | A2BC | CdInTc | Cd In Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
4.6991842,
0,
0
],
[
0,
2.85746549,
-0.0195196
],
[
0,
0.63209575,
5.2793024
]
] | agm004130333 | [
[
2.3495921,
0.87239031,
1.3149457
],
[
2.3495921,
2.6171709300000003,
3.9448371
],
[
0,
2.672844033920723,
0.09917615574165199
],
[
0,
1.9294020760792767,
2.5111956442583483
]
] | [{"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"
] | 2024-04-27 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.47870606,
0,
0
],
[
0,
0.31703975,
0.32537473
],
[
0,
0.32537506,
0.79015815
]
] | -22.343129 | -22.343129 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.01285061,
-0.00889724
],
[
0,
0.01285061,
0.00889724
]
] | pbe | true | 10 | agm004130333-pbe-9 | 9 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.34485,
0,
0
],
[
9.76907736,
3.40309405,
0
],
[
9.76907736,
1.65283927,
2.9747557
]
] | agm004130334 | [
[
22.412253540000002,
3.79194999,
2.231066775
],
[
0.20151873179974478,
0.0340951413774188,
0.020060532790963
],
[
14.739983628200255,
2.493871518622581,
1.4673173172090368
],
[
7.47075118,
1.26398333,
0.743688925
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-2.69412704,
-1.03064594,
-0.60640038
],
[
-1.03064594,
3.22311168,
-0.10259744
],
[
-0.60640038,
-0.10259744,
3.33712244
]
] | -24.107837 | -24.299837 | [
[
0,
0,
0
],
[
0.08686442,
0.01469667,
0.00864707
],
[
-0.08686442,
-0.01469667,
-0.00864707
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-0 | 0 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.32287887,
-0.00840512,
-0.00494531
],
[
9.74556411,
3.40380362,
-0.00494531
],
[
9.74556411,
1.64886104,
2.97777783
]
] | agm004130334 | [
[
22.3605053175,
3.783194655,
2.2259154074999996
],
[
0.2052342582862838,
0.0347237747066428,
0.0204304013339422
],
[
14.701769286713716,
2.4874059952933574,
1.4635132036660579
],
[
7.4535017725,
1.2610648850000001,
0.7419718024999999
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-1.50544786,
-0.47211185,
-0.27777609
],
[
-0.47211185,
1.20508384,
-0.0469972
],
[
-0.27777609,
-0.0469972,
1.25730918
]
] | -24.109733 | -24.301733 | [
[
0,
0,
0
],
[
0.07896511,
0.01336018,
0.00786072
],
[
-0.07896511,
-0.01336018,
-0.00786072
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-1 | 1 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.29943471,
-0.01821332,
-0.01071616
],
[
9.72019825,
3.40535361,
-0.01071616
],
[
9.72019825,
1.64456937,
2.98193556
]
] | agm004130334 | [
[
22.3048734075,
3.773782245,
2.22037743
],
[
0.2234885861785959,
0.037812241435871405,
0.022247560142919603
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[
14.646427018821402,
2.4780425885641284,
1.4580040598570805
],
[
7.4349578025,
1.257927415,
0.74012581
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-0.09278183,
-0.0103183,
-0.00607097
],
[
-0.0103183,
-0.03354145,
-0.00102715
],
[
-0.00607097,
-0.00102715,
-0.03240003
]
] | -24.113085 | -24.305085 | [
[
0,
0,
0
],
[
-0.00080272,
-0.00013581,
-0.00007991
],
[
0.00080272,
0.00013581,
0.00007991
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-10 | 10 | 1 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.29622249,
-0.01860259,
-0.01094519
],
[
9.71703675,
3.40466451,
-0.01094519
],
[
9.71703675,
1.64403447,
2.98144443
]
] | agm004130334 | [
[
22.2977219925,
3.7725722925,
2.2196655375
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[
0.2097279135170565,
0.0354840604687965,
0.0208777301126175
],
[
14.655420081482944,
2.479564134531204,
1.4588992948873825
],
[
7.4325739975000005,
1.2575240975,
0.7398885125
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-0.01419858,
0.19369826,
0.1139661
],
[
0.19369826,
-1.12627672,
0.01928203
],
[
0.1139661,
0.01928203,
-1.14770376
]
] | -24.110696 | -24.302696 | [
[
0,
0,
0
],
[
0.07156887,
0.0121088,
0.00712445
],
[
-0.07156887,
-0.0121088,
-0.00712445
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-2 | 2 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.29145345,
-0.020427,
-0.01201862
],
[
9.71193298,
3.40481853,
-0.01201862
],
[
9.71193298,
1.64317096,
2.98210041
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] | agm004130334 | [
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22.2864895575,
3.7706718675,
2.2185473774999998
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[
0.21053155225387948,
0.0356200288635255,
0.020957729656291498
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14.64712815274612,
2.4781612161364746,
1.4580738553437085
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[
7.4288298525,
1.2568906224999998,
0.7395157925
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
0.2115609,
0.30421428,
0.17899033
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[
0.30421428,
-1.53502194,
0.03028354
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[
0.17899033,
0.03028354,
-1.56867434
]
] | -24.110719 | -24.302719 | [
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0,
0,
0
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[
0.06679729,
0.0113015,
0.00664945
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[
-0.06679729,
-0.0113015,
-0.00664945
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[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-3 | 3 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
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10.28502044,
-0.02052972,
-0.01207906
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[
9.70582422,
3.40279929,
-0.01207906
],
[
9.70582422,
1.64213741,
2.98036468
]
] | agm004130334 | [
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22.27250166,
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2.21715492
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0.2161997675469976,
0.0365790394042846,
0.021521981932571203
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14.632134672453004,
2.4756244505957152,
1.4565812980674289
],
[
7.42416722,
1.256101745,
0.73905164
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
1.54253951,
0.28552817,
0.16799599
],
[
0.28552817,
-0.09676091,
0.0284234
],
[
0.16799599,
0.0284234,
-0.12834623
]
] | -24.111373 | -24.303373 | [
[
0,
0,
0
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[
0.03215628,
0.00544055,
0.00320105
],
[
-0.03215628,
-0.00544055,
-0.00320105
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[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-4 | 4 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
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10.28252193,
-0.02056961,
-0.01210253
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[
9.70345166,
3.40201505,
-0.01210253
],
[
9.70345166,
1.641736,
2.97969055
]
] | agm004130334 | [
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22.2670689375,
3.7673860800000005,
2.2166141175
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[
0.218400756235545,
0.0369514268452992,
0.0217410832518282
],
[
14.626311868764455,
2.4746392931547008,
1.456001661748172
],
[
7.4223563125,
1.25579536,
0.7388713725
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
2.09005826,
0.27866325,
0.16395689
],
[
0.27866325,
0.49017134,
0.02774002
],
[
0.16395689,
0.02774002,
0.45934542
]
] | -24.111475 | -24.303475 | [
[
0,
0,
0
],
[
0.01927304,
0.00326082,
0.00191857
],
[
-0.01927304,
-0.00326082,
-0.00191857
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-5 | 5 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.27752493,
-0.0206494,
-0.01214947
],
[
9.69870653,
3.40044655,
-0.01214947
],
[
9.69870653,
1.64093316,
2.97834228
]
] | agm004130334 | [
[
22.2562034925,
3.7655477325,
2.215532505
],
[
0.22280032467705968,
0.037695793789389295,
0.0221790460180202
],
[
14.614668670322942,
2.4726693612106105,
1.4548426239819798
],
[
7.418734497500001,
1.2551825774999998,
0.738510835
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
3.11480566,
0.25459822,
0.14979777
],
[
0.25459822,
1.65308307,
0.02534442
],
[
0.14979777,
0.02534442,
1.62491923
]
] | -24.111421 | -24.303421 | [
[
0,
0,
0
],
[
-0.003812,
-0.00064496,
-0.00037947
],
[
0.003812,
0.00064496,
0.00037947
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-6 | 6 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.28115504,
-0.02059144,
-0.01211537
],
[
9.70215366,
3.401586,
-0.01211537
],
[
9.70215366,
1.64151639,
2.97932174
]
] | agm004130334 | [
[
22.264096770000002,
3.7668832125000002,
2.21631825
],
[
0.21960295748207762,
0.037154828354377,
0.02186075848706
],
[
14.623128222517924,
2.4741006466456232,
1.4556847415129401
],
[
7.421365590000001,
1.2556277375,
0.73877275
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
2.37423082,
0.27398282,
0.16120307
],
[
0.27398282,
0.80121558,
0.0272741
],
[
0.16120307,
0.0272741,
0.77090741
]
] | -24.111494 | -24.303494 | [
[
0,
0,
0
],
[
0.01724166,
0.00291713,
0.00171635
],
[
-0.01724166,
-0.00291713,
-0.00171635
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-7 | 7 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.3052505,
-0.01745671,
-0.01027099
],
[
9.72593923,
3.4065523,
-0.01027099
],
[
9.72593923,
1.64554069,
2.98276716
]
] | agm004130334 | [
[
22.31784672,
3.77597721,
2.2216688849999997
],
[
0.2247240524781824,
0.0380212711083832,
0.0223705468258492
],
[
14.65384042752182,
2.479296868891617,
1.4587420431741507
],
[
7.439282240000001,
1.25865907,
0.740556295
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-0.82040422,
-0.09985873,
-0.05875381
],
[
-0.09985873,
-0.24708616,
-0.00994061
],
[
-0.05875381,
-0.00994061,
-0.23603972
]
] | -24.111693 | -24.303693 | [
[
0,
0,
0
],
[
-0.00068042,
-0.00011512,
-0.00006773
],
[
0.00068042,
0.00011512,
0.00006773
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-8 | 8 | 0 |
[
"Sb",
"Sc",
"Y"
] | 4 | A2BC | SbScY | Y Sc2 Sb | 3 | [
1,
1,
1
] | 3 | [
[
10.29943471,
-0.01821332,
-0.01071616
],
[
9.72019825,
3.40535361,
-0.01071616
],
[
9.72019825,
1.64456937,
2.98193556
]
] | agm004130334 | [
[
22.3048734075,
3.773782245,
2.22037743
],
[
0.2234885861785959,
0.037812241435871405,
0.022247560142919603
],
[
14.646427018821402,
2.4780425885641284,
1.4580040598570805
],
[
7.4349578025,
1.257927415,
0.74012581
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sb",
"Sc",
"Sc",
"Y"
] | 2024-04-27 00:00:00 | [
0.25,
0.5,
0.25
] | [
[
-0.03882181,
-0.00468398,
-0.00275591
],
[
-0.00468398,
-0.01192974,
-0.00046627
],
[
-0.00275591,
-0.00046627,
-0.0114116
]
] | -24.111714 | -24.303714 | [
[
0,
0,
0
],
[
-0.00033942,
-0.00005743,
-0.00003379
],
[
0.00033942,
0.00005743,
0.00003379
],
[
0,
0,
0
]
] | pbe | true | 166 | agm004130334-pbe-9 | 9 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.91890152,
0,
0
],
[
6.30727685,
2.84419707,
0
],
[
1.63067822,
0.35066594,
4.35785601
]
] | agm004130335 | [
[
3.506981539607215,
0.7541518309615315,
1.171648286049869
],
[
12.216475553013256,
2.627067547858829,
0.3478005317366601
],
[
11.394091237747524,
2.4502195605808232,
3.1679427727910983
],
[
8.393914924632007,
1.8050526455988167,
1.8493924244223725
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.79488943,
0.41694913,
0.48164528
],
[
0.41694913,
-1.05435908,
0.10357444
],
[
0.48164513,
0.10357441,
-0.16607441
]
] | -15.693695 | -16.307695 | [
[
-0.03315579,
-0.00712992,
0.00307716
],
[
0.00511045,
0.00109897,
-0.02563856
],
[
0.02334835,
0.0050209,
0.01726731
],
[
0.004697,
0.00101006,
0.00529408
]
] | pbe | true | 8 | agm004130335-pbe-0 | 0 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.92245189,
0.0018623,
0.00215127
],
[
6.31127892,
2.84395887,
0.00215127
],
[
1.63296434,
0.35115755,
4.35791928
]
] | agm004130335 | [
[
3.5077479643867964,
0.754316644292452,
1.172811449844705
],
[
12.223805811023531,
2.6286438687940605,
0.3505006459868496
],
[
11.402709847329241,
2.45207292975583,
3.1721429780844277
],
[
8.399509912260433,
1.8062558071576573,
1.8521801960840178
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.71550727,
0.2268695,
0.26883767
],
[
0.2268695,
-0.29070203,
0.05781166
],
[
0.26883776,
0.05781168,
-0.06138781
]
] | -15.69385 | -16.30785 | [
[
-0.00324648,
-0.00069813,
0.01128044
],
[
-0.00418595,
-0.00090016,
-0.02033258
],
[
0.01423717,
0.0030616,
-0.00349057
],
[
-0.00680475,
-0.00146331,
0.0125427
]
] | pbe | true | 8 | agm004130335-pbe-1 | 1 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.98710525,
0.02088538,
0.04362384
],
[
6.37803692,
2.85319488,
0.04362384
],
[
1.67528262,
0.3602578,
4.33843963
]
] | agm004130335 | [
[
3.554975536009311,
0.7644726022900104,
1.2016552562285814
],
[
12.330841744504557,
2.6516611942292205,
0.38712400239466505
],
[
11.55187143101571,
2.484149081884837,
3.215437490522984
],
[
8.488090643470422,
1.8253044715959337,
1.921561895853769
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.26476166,
-0.19870199,
0.93006423
],
[
-0.19870199,
-1.38348064,
0.2000038
],
[
0.93006445,
0.20000385,
-1.22710344
]
] | -15.694889 | -16.308889 | [
[
-0.06488832,
-0.01395378,
-0.0157405
],
[
0.00503185,
0.00108206,
-0.03628361
],
[
-0.04218073,
-0.00907067,
0.02957085
],
[
0.10203719,
0.02194238,
0.02245326
]
] | pbe | true | 8 | agm004130335-pbe-10 | 10 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31420939,
0.34137579,
0.52832732
],
[
7.71957229,
3.10657672,
0.52832732
],
[
2.33672514,
0.50249638,
4.02721775
]
] | agm004130335 | [
[
4.4555908825734925,
0.9581436280795776,
1.3564857923089197
],
[
16.76597505022819,
3.6054055652656465,
4.716977766710606
],
[
13.985256043148556,
3.007431409299691,
3.68918141815412
],
[
10.719444937079198,
2.3051415929005232,
2.9470360275319862
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.39811856,
0.00088861,
-0.07726664
],
[
0.00088861,
-0.40205973,
-0.01661565
],
[
-0.07726665,
-0.01661565,
0.01323919
]
] | -15.86661 | -16.48061 | [
[
0.00357215,
0.00076817,
0.00100509
],
[
-0.00424781,
-0.00091346,
0.00225934
],
[
-0.00471031,
-0.00101292,
-0.00712195
],
[
0.00538597,
0.00115821,
0.00385753
]
] | pbe | true | 8 | agm004130335-pbe-100 | 100 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.3132435,
0.34126967,
0.527934
],
[
7.71864815,
3.1062764,
0.527934
],
[
2.33625829,
0.50239599,
4.02725831
]
] | agm004130335 | [
[
4.454879486118635,
0.9579906474848162,
1.3560427036288665
],
[
16.76373180822871,
3.604923172337418,
4.7163325442622615
],
[
13.983375927818065,
3.0070271039266636,
3.6884972515551953
],
[
10.718387627834595,
2.304914226251103,
2.9469432755536764
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.192197,
-0.00680719,
-0.06949885
],
[
-0.00680719,
-0.16200581,
-0.01494524
],
[
-0.06949873,
-0.01494522,
0.13426997
]
] | -15.866618 | -16.480618 | [
[
0.00376145,
0.00080887,
0.00292697
],
[
-0.00290429,
-0.00062455,
0.00183598
],
[
-0.00487418,
-0.00104816,
-0.00886749
],
[
0.00401702,
0.00086383,
0.00410454
]
] | pbe | true | 8 | agm004130335-pbe-101 | 101 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31249868,
0.34118784,
0.5276307
],
[
7.71793554,
3.10604482,
0.5276307
],
[
2.33589829,
0.50231858,
4.02728958
]
] | agm004130335 | [
[
4.454330884209809,
0.9578726760161556,
1.3557010093303912
],
[
16.762001970660513,
3.6045511880965733,
4.715834995368402
],
[
13.98192617957698,
3.0067153497228345,
3.687969678742418
],
[
10.717572240552697,
2.3047388861644373,
2.9468717665587882
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.04698025,
-0.0128612,
-0.06328591
],
[
-0.0128612,
0.01006161,
-0.01360919
],
[
-0.06328587,
-0.01360918,
0.22331257
]
] | -15.866622 | -16.480622 | [
[
0.0034217,
0.00073581,
0.00417918
],
[
-0.00125051,
-0.00026891,
0.00099232
],
[
-0.00497914,
-0.00107073,
-0.00916008
],
[
0.00280794,
0.00060383,
0.00398857
]
] | pbe | true | 8 | agm004130335-pbe-102 | 102 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31100905,
0.34102417,
0.5270241
],
[
7.71651031,
3.10558167,
0.5270241
],
[
2.33517829,
0.50216375,
4.02735213
]
] | agm004130335 | [
[
4.453233942465296,
0.9576367866922395,
1.3550176205104256
],
[
16.75854232595852,
3.6038072168337587,
4.714839927886704
],
[
13.979026604138241,
3.006091817191039,
3.6869145719099254
],
[
10.715941252437942,
2.3043881542829627,
2.946728704692945
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.24513743,
-0.02455416,
-0.05685191
],
[
-0.02455416,
0.35403981,
-0.01222561
],
[
-0.056852,
-0.01222562,
0.41194477
]
] | -15.866624 | -16.480624 | [
[
0.00266951,
0.00057406,
0.00698796
],
[
0.00197717,
0.00042518,
-0.00058654
],
[
-0.00580453,
-0.00124822,
-0.00976625
],
[
0.00115785,
0.00024899,
0.00336482
]
] | pbe | true | 8 | agm004130335-pbe-103 | 103 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31053039,
0.34090666,
0.52660379
],
[
7.71602566,
3.10549203,
0.52660379
],
[
2.33481361,
0.50208532,
4.02770901
]
] | agm004130335 | [
[
4.452820327801553,
0.9575478402590427,
1.3547716669890855
],
[
16.757273320112674,
3.6035343212330195,
4.714429592958553
],
[
13.97785098563517,
3.0058390052209534,
3.6862762163141367
],
[
10.715479676716159,
2.3042888927509715,
2.9468140092703
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.23936756,
-0.01385607,
-0.010839
],
[
-0.01385607,
0.30082187,
-0.00233085
],
[
-0.01083883,
-0.00233081,
0.29489548
]
] | -15.866629 | -16.480629 | [
[
0.00258982,
0.00055692,
0.00561392
],
[
0.00116461,
0.00025044,
-0.00062685
],
[
-0.0039722,
-0.00085419,
-0.00758694
],
[
0.00021777,
0.00004683,
0.00259988
]
] | pbe | true | 8 | agm004130335-pbe-104 | 104 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.30970531,
0.3407041,
0.52587929
],
[
7.71519025,
3.10533751,
0.52587929
],
[
2.33418501,
0.50195015,
4.02832416
]
] | agm004130335 | [
[
4.452107464811089,
0.9573945449429806,
1.3543476870818345
],
[
16.75508562071133,
3.603063874458568,
4.713722223487334
],
[
13.975824579278266,
3.0054032425305444,
3.6851757995269856
],
[
10.714683760199316,
2.3041177380679074,
2.9469611399038476
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.20810134,
0.00437276,
0.05669167
],
[
0.00437276,
0.18870733,
0.01219115
],
[
0.0566919,
0.0121912,
0.09884488
]
] | -15.866632 | -16.480632 | [
[
0.00103942,
0.00022352,
0.00338469
],
[
0.00176186,
0.00037887,
-0.00066387
],
[
-0.0017373,
-0.00037359,
-0.00362661
],
[
-0.00106397,
-0.0002288,
0.00090579
]
] | pbe | true | 8 | agm004130335-pbe-105 | 105 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.30970531,
0.3407041,
0.52587929
],
[
7.71519025,
3.10533751,
0.52587929
],
[
2.33418501,
0.50195015,
4.02832416
]
] | agm004130335 | [
[
4.452107464811089,
0.9573945449429806,
1.3543476870818345
],
[
16.75508562071133,
3.603063874458568,
4.713722223487334
],
[
13.975824579278266,
3.0054032425305444,
3.6851757995269856
],
[
10.714683760199316,
2.3041177380679074,
2.9469611399038476
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.76808397,
0.12545697,
0.28621384
],
[
0.12545697,
0.2116585,
0.06154828
],
[
0.2862138,
0.06154827,
-0.25862731
]
] | -15.867518 | -16.481518 | [
[
0.00086202,
0.00018537,
0.00266972
],
[
0.00072857,
0.00015667,
-0.00014671
],
[
-0.00151306,
-0.00032537,
-0.00267974
],
[
-0.00007752,
-0.00001667,
0.00015673
]
] | pbe | true | 8 | agm004130335-pbe-106 | 106 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31415092,
0.34147953,
0.52740942
],
[
7.71956163,
3.10645811,
0.52740942
],
[
2.33621911,
0.50238757,
4.02809236
]
] | agm004130335 | [
[
4.454804244705477,
0.9579744683941063,
1.355140965119074
],
[
16.765038896903317,
3.6052042559929824,
4.716282962104506
],
[
13.983976595843341,
3.007156275845708,
3.687231492317139
],
[
10.721009389185674,
2.3054780197433278,
2.9486225401783566
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.11657015,
0.11288331,
0.25839953
],
[
0.11288331,
-0.38408874,
0.05556701
],
[
0.25839947,
0.055567,
-0.6323723
]
] | -15.867541 | -16.481541 | [
[
0.00245102,
0.00052707,
0.00171156
],
[
-0.00256525,
-0.00055164,
-0.00035257
],
[
-0.00173218,
-0.00037249,
-0.00227017
],
[
0.00184642,
0.00039706,
0.00091118
]
] | pbe | true | 8 | agm004130335-pbe-107 | 107 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31713402,
0.34199986,
0.52843617
],
[
7.72249492,
3.10721006,
0.52843617
],
[
2.33758404,
0.50268108,
4.02793682
]
] | agm004130335 | [
[
4.4566138593825,
0.9583636114092022,
1.3556732994077294
],
[
16.77171761479864,
3.606640461053302,
4.718001288375215
],
[
13.989446857761104,
3.0083326125474095,
3.6886109266288316
],
[
10.725254118057755,
2.306390814990086,
2.9497373855882234
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.28029449,
0.10788629,
0.24150617
],
[
0.10788629,
-0.75879065,
0.05193421
],
[
0.24150607,
0.05193419,
-0.86859702
]
] | -15.867545 | -16.481545 | [
[
0.00378276,
0.00081346,
0.00062997
],
[
-0.00567271,
-0.00121988,
0.00020168
],
[
-0.00173876,
-0.00037391,
-0.00145492
],
[
0.00362871,
0.00078033,
0.00062328
]
] | pbe | true | 8 | agm004130335-pbe-108 | 108 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31858372,
0.34241576,
0.52929632
],
[
7.72398743,
3.10742687,
0.52929632
],
[
2.33846021,
0.5028695,
4.02738967
]
] | agm004130335 | [
[
4.457612804456608,
0.9585784311207668,
1.355991315104257
],
[
16.775162404919797,
3.607381252023441,
4.71905540718026
],
[
13.992283864162701,
3.0089427014414296,
3.6894733640652415
],
[
10.727519349845494,
2.306877945443057,
2.9504357289241376
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.25070334,
0.0728377,
0.16417304
],
[
0.0728377,
-0.57375234,
0.03530426
],
[
0.16417309,
0.03530427,
-0.69623496
]
] | -15.867558 | -16.481558 | [
[
0.00315661,
0.00067881,
0.00044246
],
[
-0.00554783,
-0.00119302,
-0.00088939
],
[
-0.00100369,
-0.00021584,
-0.00086761
],
[
0.00339491,
0.00073005,
0.00131455
]
] | pbe | true | 8 | agm004130335-pbe-109 | 109 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.98869969,
0.02126545,
0.04558259
],
[
6.37964665,
2.85350384,
0.04558259
],
[
1.6769064,
0.36060698,
4.33736498
]
] | agm004130335 | [
[
3.5562888244290947,
0.7647550140807008,
1.2027180392958867
],
[
12.333175669385923,
2.652163084304144,
0.38890594722048305
],
[
11.55592382010836,
2.485020514613647,
3.2175371236459975
],
[
8.490837136076623,
1.825895082001509,
1.924799309837633
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.16254842,
-0.1962829,
0.9349173
],
[
-0.1962829,
-1.29199653,
0.20104742
],
[
0.9349173,
0.20104742,
-1.09478133
]
] | -15.694987 | -16.308987 | [
[
-0.06530366,
-0.01404309,
-0.01589053
],
[
0.00562758,
0.00121017,
-0.03647475
],
[
-0.04381458,
-0.00942202,
0.02864755
],
[
0.10349066,
0.02225494,
0.02371773
]
] | pbe | true | 8 | agm004130335-pbe-11 | 11 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32288962,
0.34365105,
0.53185115
],
[
7.7284205,
3.10807083,
0.53185115
],
[
2.3410626,
0.50342912,
4.02576452
]
] | agm004130335 | [
[
4.4605802030820785,
0.9592165468169116,
1.3569358481918534
],
[
16.785393642540676,
3.60958139875481,
4.722186276197814
],
[
14.000709962779952,
3.0107546675354278,
3.692034960827672
],
[
10.734247968186667,
2.3083248818585593,
2.9525099245250157
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.05647993,
-0.00701351,
-0.00543938
],
[
-0.00701351,
-0.02537367,
-0.0011697
],
[
-0.00543911,
-0.00116964,
-0.25222726
]
] | -15.867579 | -16.481579 | [
[
-0.00083697,
-0.00017998,
0.00115696
],
[
-0.00184187,
-0.00039608,
-0.00593457
],
[
-0.00150641,
-0.00032394,
0.00190166
],
[
0.00418526,
0.00090001,
0.00287595
]
] | pbe | true | 8 | agm004130335-pbe-110 | 110 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32422342,
0.3440337,
0.53264253
],
[
7.72979369,
3.1082703,
0.53264253
],
[
2.34186872,
0.50360247,
4.02526111
]
] | agm004130335 | [
[
4.461499381979858,
0.9594142098558492,
1.3572284100506211
],
[
16.788562787635094,
3.610262901473161,
4.723156075081683
],
[
14.003320061111,
3.0113159511557726,
3.6928284634242905
],
[
10.736332160315188,
2.3087730729561526,
2.9531524255379433
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.03681515,
-0.04216395,
-0.07832505
],
[
-0.04216395,
0.15018999,
-0.01684325
],
[
-0.078325,
-0.01684324,
-0.09530337
]
] | -15.867581 | -16.481581 | [
[
-0.00019468,
-0.00004186,
0.00088562
],
[
-0.00210793,
-0.0004533,
-0.00686218
],
[
0.00012826,
0.00002758,
0.00138836
],
[
0.00217435,
0.00046758,
0.0045882
]
] | pbe | true | 8 | agm004130335-pbe-111 | 111 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32389127,
0.34393841,
0.53244546
],
[
7.72945173,
3.10822062,
0.53244546
],
[
2.34166798,
0.50355931,
4.02538647
]
] | agm004130335 | [
[
4.461270572455218,
0.9593650063376742,
1.3571555523223016
],
[
16.787773673154224,
3.610093208440299,
4.722914569614643
],
[
14.002670191844404,
3.0111762011850374,
3.692630900434558
],
[
10.735813173079585,
2.3086614685585802,
2.9529924632774067
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.07251424,
-0.04000246,
-0.07423476
],
[
-0.04000246,
0.10490427,
-0.01596367
],
[
-0.07423515,
-0.01596375,
-0.13064332
]
] | -15.86758 | -16.48158 | [
[
-0.00108222,
-0.00023272,
-0.00024159
],
[
-0.00187391,
-0.00040297,
-0.0069653
],
[
0.00068708,
0.00014775,
0.00330136
],
[
0.00226904,
0.00048794,
0.00390553
]
] | pbe | true | 8 | agm004130335-pbe-112 | 112 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32339045,
0.34379473,
0.5321483
],
[
7.72893612,
3.10814572,
0.5321483
],
[
2.34136529,
0.50349422,
4.02557549
]
] | agm004130335 | [
[
4.460925480070349,
0.9592907960960408,
1.3570457225517978
],
[
16.786583679688167,
3.6098373064525426,
4.722550429966098
],
[
14.001690086948926,
3.010965434511148,
3.692332918403894
],
[
10.735030587229472,
2.3084931774946154,
2.9527512049769293
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.06094191,
-0.01801319,
-0.02881096
],
[
-0.01801319,
0.01895002,
-0.0061956
],
[
-0.02881099,
-0.0061956,
-0.21963542
]
] | -15.86758 | -16.48158 | [
[
0.00018819,
0.00004047,
0.0007048
],
[
-0.00274047,
-0.00058932,
-0.00629977
],
[
0.00032499,
0.00006989,
0.00138262
],
[
0.00222729,
0.00047896,
0.00421234
]
] | pbe | true | 8 | agm004130335-pbe-113 | 113 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32371805,
0.34388872,
0.53234268
],
[
7.7292734,
3.10819472,
0.53234268
],
[
2.34156329,
0.50353679,
4.02545185
]
] | agm004130335 | [
[
4.461151222623196,
0.9593393410220482,
1.3571175715253483
],
[
16.7873619806539,
3.610004677794465,
4.722788616623146
],
[
14.00233121363193,
3.0111033076146816,
3.6925278282895873
],
[
10.735542593620892,
2.3086032830896404,
2.9529090192087706
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.07245126,
-0.02876008,
-0.05251263
],
[
-0.02876008,
0.05510517,
-0.01129247
],
[
-0.05251241,
-0.01129243,
-0.19669695
]
] | -15.86758 | -16.48158 | [
[
-0.00060592,
-0.0001303,
-0.00022347
],
[
-0.00239033,
-0.00051402,
-0.00623602
],
[
0.00113447,
0.00024396,
0.00205783
],
[
0.00186178,
0.00040036,
0.00440167
]
] | pbe | true | 8 | agm004130335-pbe-114 | 114 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32378429,
0.34390772,
0.53238198
],
[
7.72934159,
3.10820462,
0.53238198
],
[
2.34160332,
0.5035454,
4.02542685
]
] | agm004130335 | [
[
4.4611968264764865,
0.9593491463548572,
1.3571321065402442
],
[
16.787519428698026,
3.6100385301123614,
4.722836775901955
],
[
14.00246077033832,
3.0111311628617154,
3.692567214894626
],
[
10.735645951071135,
2.3086255056356118,
2.952940887408906
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.02390824,
-0.016554,
-0.02647035
],
[
-0.016554,
0.09732839,
-0.00569226
],
[
-0.0264705,
-0.0056923,
-0.17052928
]
] | -15.86758 | -16.48158 | [
[
-0.00046295,
-0.00009955,
-0.00015247
],
[
-0.0027073,
-0.00058219,
-0.00626171
],
[
0.00146362,
0.00031474,
0.00175167
],
[
0.00170662,
0.000367,
0.00466251
]
] | pbe | true | 8 | agm004130335-pbe-115 | 115 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.323851,
0.34392686,
0.53242156
],
[
7.72941027,
3.1082146,
0.53242156
],
[
2.34164364,
0.50355407,
4.02540167
]
] | agm004130335 | [
[
4.461242738310117,
0.9593590204945375,
1.3571467254015666
],
[
16.787677883372904,
3.6100726090303565,
4.72288530632779
],
[
14.00259127144131,
3.011159229921779,
3.692606903117121
],
[
10.735750221343054,
2.3086479310319126,
2.9529730295050918
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.03142503,
-0.02524567,
-0.04468864
],
[
-0.02524567,
0.08054429,
-0.00960998
],
[
-0.04468862,
-0.00960998,
-0.18060776
]
] | -15.86758 | -16.48158 | [
[
-0.00070769,
-0.00015218,
-0.00028183
],
[
-0.00238279,
-0.0005124,
-0.00600682
],
[
0.0010107,
0.00021734,
0.00201589
],
[
0.00207978,
0.00044724,
0.00427277
]
] | pbe | true | 8 | agm004130335-pbe-116 | 116 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32387003,
0.34393232,
0.53243285
],
[
7.72942986,
3.10821745,
0.53243285
],
[
2.34165514,
0.50355655,
4.02539449
]
] | agm004130335 | [
[
4.46125584558742,
0.9593618422426474,
1.3571509145476948
],
[
16.787723099400864,
3.6100823435384917,
4.722899108730972
],
[
14.002628471961858,
3.0111672385069066,
3.692618222767325
],
[
10.735779997516858,
2.308654341190457,
2.952982218305351
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.01983311,
-0.02588053,
-0.04321588
],
[
-0.02588053,
0.09495195,
-0.00929327
],
[
-0.04321598,
-0.00929329,
-0.1683983
]
] | -15.86758 | -16.48158 | [
[
-0.00042911,
-0.00009228,
0.00023828
],
[
-0.00242552,
-0.00052159,
-0.0066137
],
[
0.00089764,
0.00019303,
0.00185432
],
[
0.00195699,
0.00042084,
0.0045211
]
] | pbe | true | 8 | agm004130335-pbe-117 | 117 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32388065,
0.34393536,
0.53243916
],
[
7.7294408,
3.10821904,
0.53243916
],
[
2.34166156,
0.50355793,
4.02539048
]
] | agm004130335 | [
[
4.461263290476481,
0.9593634415507254,
1.3571532411386418
],
[
16.7877484025348,
3.6100877785072703,
4.722906868397127
],
[
14.002649335744342,
3.0111717198461374,
3.6926245692813433
],
[
10.735796656777593,
2.3086579196174104,
2.952987331831672
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.05351736,
-0.03711657,
-0.07042065
],
[
-0.03711657,
0.11110166,
-0.01514347
],
[
-0.07042059,
-0.01514346,
-0.12053532
]
] | -15.86758 | -16.48158 | [
[
-0.00082748,
-0.00017794,
-0.00005302
],
[
-0.00224884,
-0.0004836,
-0.00666734
],
[
0.00112187,
0.00024125,
0.00241869
],
[
0.00195445,
0.00042029,
0.00430166
]
] | pbe | true | 8 | agm004130335-pbe-118 | 118 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32387566,
0.34393393,
0.5324362
],
[
7.72943566,
3.10821829,
0.5324362
],
[
2.34165854,
0.50355728,
4.02539236
]
] | agm004130335 | [
[
4.461259774769732,
0.9593626849821844,
1.3571521363491377
],
[
16.787736531185967,
3.610085223656433,
4.722903246899727
],
[
14.00263953879785,
3.0111696114342017,
3.692621606310782
],
[
10.735788828663036,
2.3086562349627524,
2.952984950694276
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.02579833,
-0.02966813,
-0.05399841
],
[
-0.02966813,
0.10578544,
-0.01161198
],
[
-0.05399819,
-0.01161193,
-0.14461033
]
] | -15.86758 | -16.48158 | [
[
-0.00037445,
-0.00008052,
0.00026089
],
[
-0.00258546,
-0.00055599,
-0.00642843
],
[
0.00078433,
0.00016866,
0.00185648
],
[
0.00217559,
0.00046784,
0.00431106
]
] | pbe | true | 8 | agm004130335-pbe-119 | 119 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.99348302,
0.02240567,
0.05145882
],
[
6.38447585,
2.85443074,
0.05145882
],
[
1.68177776,
0.36165453,
4.33414101
]
] | agm004130335 | [
[
3.560230063544002,
0.7656025524002809,
1.2059052708821638
],
[
12.340171677460964,
2.653667538357314,
0.3942555142875921
],
[
11.568081319386232,
2.487634908206735,
3.223837557535848
],
[
8.4990807546088,
1.8276678210356705,
1.9345072722943955
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.84328342,
-0.18477353,
0.98047529
],
[
-0.18477353,
-1.02377774,
0.21084435
],
[
0.98047536,
0.21084436,
-0.7813734
]
] | -15.69529 | -16.30929 | [
[
-0.06792005,
-0.01460573,
-0.01432578
],
[
0.01352948,
0.00290942,
-0.03961604
],
[
-0.04858093,
-0.01044699,
0.02578385
],
[
0.1029715,
0.0221433,
0.02815796
]
] | pbe | true | 8 | agm004130335-pbe-12 | 12 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32387704,
0.34393433,
0.53243702
],
[
7.72943708,
3.1082185,
0.53243702
],
[
2.34165938,
0.50355746,
4.02539184
]
] | agm004130335 | [
[
4.46126071807295,
0.9593628895330941,
1.3571524644287625
],
[
16.78773986177682,
3.6100859464515676,
4.722904253858569
],
[
14.002642242491978,
3.0111701984426467,
3.692622414113423
],
[
10.735790951074843,
2.3086566956082657,
2.952985607853165
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.03286182,
-0.03154189,
-0.05819923
],
[
-0.03154189,
0.10703247,
-0.01251534
],
[
-0.05819942,
-0.01251538,
-0.13841611
]
] | -15.86758 | -16.48158 | [
[
-0.00045506,
-0.00009786,
0.00019883
],
[
-0.00252286,
-0.00054252,
-0.00647227
],
[
0.00084433,
0.00018157,
0.00197325
],
[
0.00213359,
0.00045881,
0.0043002
]
] | pbe | true | 8 | agm004130335-pbe-120 | 120 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32394924,
0.34391668,
0.53237834
],
[
7.72949564,
3.10826427,
0.53237834
],
[
2.34166607,
0.5035589,
4.02514354
]
] | agm004130335 | [
[
4.461291244270383,
0.959369454584253,
1.35706662909938
],
[
16.78781111491016,
3.6101012710986393,
4.722441100350991
],
[
14.00275849289726,
3.0111951990021404,
3.6923855954476412
],
[
10.735916522922194,
2.3086837003149667,
2.9528572251019876
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.0321647,
-0.02109015,
-0.02986277
],
[
-0.02109015,
0.06137411,
-0.00642178
],
[
-0.02986282,
-0.00642179,
-0.08581474
]
] | -15.867582 | -16.481582 | [
[
-0.00000525,
-0.00000113,
0.00093507
],
[
-0.00239908,
-0.0005159,
-0.00605381
],
[
0.00030411,
0.0000654,
0.00097494
],
[
0.00210021,
0.00045164,
0.00414379
]
] | pbe | true | 8 | agm004130335-pbe-121 | 121 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32416584,
0.34386373,
0.53220231
],
[
7.72967133,
3.10840158,
0.53220231
],
[
2.34168614,
0.50356321,
4.02439865
]
] | agm004130335 | [
[
4.461382894859306,
0.9593891619663092,
1.356809244148427
],
[
16.788024745669276,
3.6101472060947644,
4.721051788594277
],
[
14.00310709118576,
3.011270159001333,
3.6916751288970713
],
[
10.736293382747288,
2.3087647384149417,
2.9524720027161786
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.0250483,
-0.00322294,
0.02602147
],
[
-0.00322294,
0.03934266,
0.00559574
],
[
0.02602154,
0.00559575,
0.04426937
]
] | -15.867587 | -16.481587 | [
[
0.00090282,
0.00019415,
0.00169772
],
[
-0.00300592,
-0.0006464,
-0.00558949
],
[
0.00015213,
0.00003271,
-0.00069368
],
[
0.00195097,
0.00041954,
0.00458545
]
] | pbe | true | 8 | agm004130335-pbe-122 | 122 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32459903,
0.34375782,
0.53185025
],
[
7.73002269,
3.10867619,
0.53185025
],
[
2.34172628,
0.50357184,
4.02290886
]
] | agm004130335 | [
[
4.461566323184267,
0.9594286035914044,
1.3562944094005687
],
[
16.788452204522713,
3.610239115523475,
4.718273428497225
],
[
14.0038042643823,
3.011420070706742,
3.690254087819173
],
[
10.737047207910718,
2.3089268351783785,
2.951701474283034
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.0936742,
0.03067541,
0.13805558
],
[
0.03067541,
-0.04237705,
0.02968789
],
[
0.13805544,
0.02968786,
0.31277989
]
] | -15.867591 | -16.481591 | [
[
0.00192248,
0.00041342,
0.00422451
],
[
-0.00224766,
-0.00048334,
-0.00575754
],
[
-0.00140641,
-0.00030244,
-0.00358414
],
[
0.00173159,
0.00037237,
0.00511717
]
] | pbe | true | 8 | agm004130335-pbe-123 | 123 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.32477424,
0.3437737,
0.53196244
],
[
7.73018894,
3.10873374,
0.53196244
],
[
2.34183166,
0.50359451,
4.02287977
]
] | agm004130335 | [
[
4.461691482627512,
0.9594555209954855,
1.3563871035432686
],
[
16.788791031611634,
3.610311987381358,
4.718283422902181
],
[
14.00413946037531,
3.0114921596099613,
3.6904019018939977
],
[
10.737365125385539,
2.3089952070131954,
2.9519391966605535
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.08873811,
0.03569956,
0.13713475
],
[
0.03569956,
-0.06959622,
0.02948987
],
[
0.13713487,
0.02948989,
0.28396589
]
] | -15.867593 | -16.481593 | [
[
0.00226059,
0.00048612,
0.00296829
],
[
-0.00359061,
-0.00077214,
-0.00390503
],
[
-0.00111062,
-0.00023883,
-0.0040584
],
[
0.00244064,
0.00052484,
0.00499514
]
] | pbe | true | 8 | agm004130335-pbe-124 | 124 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.00304968,
0.0246861,
0.06321129
],
[
6.39413426,
2.85628452,
0.06321129
],
[
1.69152046,
0.36374963,
4.32769307
]
] | agm004130335 | [
[
3.568118115731172,
0.7672988213981999,
1.2122752099508471
],
[
12.35414012363787,
2.6566713488304012,
0.40496959163686896
],
[
11.592398301898513,
2.492864100281688,
3.2364446332295276
],
[
8.515583998732444,
1.831216724489711,
1.9539066201827557
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.16246683,
-0.15441325,
1.02262116
],
[
-0.15441325,
-0.47761478,
0.21990752
],
[
1.0226211,
0.21990751,
-0.09280316
]
] | -15.695918 | -16.309918 | [
[
-0.07064226,
-0.01519112,
-0.01103203
],
[
0.02230754,
0.00479708,
-0.04374104
],
[
-0.06041983,
-0.01299286,
0.0194786
],
[
0.10875456,
0.02338691,
0.03529448
]
] | pbe | true | 8 | agm004130335-pbe-13 | 13 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.02218299,
0.02924695,
0.08671624
],
[
6.41345107,
2.8599921,
0.08671624
],
[
1.71100587,
0.36793984,
4.31479719
]
] | agm004130335 | [
[
3.5839168921383853,
0.7706962403289859,
1.224997101939025
],
[
12.381982827930441,
2.662658728839708,
0.4264578566118515
],
[
11.641039426853636,
2.5033240408757274,
3.2616835488794953
],
[
8.548654673721195,
1.838328346063188,
1.9926384758353042
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.33430503,
-0.08000127,
1.06260396
],
[
-0.08000127,
0.68912584,
0.22850554
],
[
1.06260392,
0.22850554,
1.34979787
]
] | -15.697267 | -16.311267 | [
[
-0.07262036,
-0.0156165,
-0.0052092
],
[
0.0414037,
0.00890358,
-0.05192636
],
[
-0.08452123,
-0.0181757,
0.00599304
],
[
0.11573789,
0.02488862,
0.05114253
]
] | pbe | true | 8 | agm004130335-pbe-14 | 14 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.06044963,
0.03836867,
0.13372612
],
[
6.45208469,
2.86740724,
0.13372612
],
[
1.7499767,
0.37632024,
4.28900543
]
] | agm004130335 | [
[
3.615604815861856,
0.7775105047548823,
1.2503683572850177
],
[
12.43729168243751,
2.674552508188668,
0.4696770533801836
],
[
11.738350875827418,
2.5242501817281195,
3.312260676176672
],
[
8.615053475873218,
1.8526069403283305,
2.069832658158126
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
3.96849297,
0.13772262,
0.94389985
],
[
0.13772262,
3.357667,
0.20297905
],
[
0.94390003,
0.20297909,
4.60174493
]
] | -15.700002 | -16.314002 | [
[
-0.06459171,
-0.01389,
0.00394504
],
[
0.08097961,
0.0174141,
-0.05997226
],
[
-0.13616445,
-0.02928121,
-0.02413359
],
[
0.11977656,
0.02575711,
0.08016081
]
] | pbe | true | 8 | agm004130335-pbe-15 | 15 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.13698289,
0.0566121,
0.22774589
],
[
6.52935192,
2.88223754,
0.22774589
],
[
1.82791835,
0.39308104,
4.23742192
]
] | agm004130335 | [
[
3.6793417220246263,
0.7912166811097547,
1.300815331523741
],
[
12.54640414850334,
2.6980163902705057,
0.5571056092391045
],
[
11.933086512391549,
2.5661267214213876,
3.413815140599223
],
[
8.748882185359665,
1.8813858711291624,
2.2231262910121505
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
13.90892826,
0.8424568,
-0.48470257
],
[
0.8424568,
10.17247249,
-0.10423189
],
[
-0.48470263,
-0.10423191,
12.90483148
]
] | -15.701346 | -16.315346 | [
[
-0.00431989,
-0.00092896,
0.01437936
],
[
0.16066719,
0.03455035,
-0.03374704
],
[
-0.26337699,
-0.05663738,
-0.10020696
],
[
0.10702969,
0.02301599,
0.11957464
]
] | pbe | true | 8 | agm004130335-pbe-16 | 16 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.11094737,
0.05040594,
0.19576171
],
[
6.50306671,
2.87719248,
0.19576171
],
[
1.80140371,
0.38737926,
4.25496989
]
] | agm004130335 | [
[
3.6577011618141606,
0.7865630292273822,
1.2836185599482786
],
[
12.509111869516254,
2.689996934877956,
0.5274828454122402
],
[
11.866852409001982,
2.551883536418464,
3.379314701338515
],
[
8.70347530665357,
1.8716214356024057,
2.170847235751267
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
10.25104066,
0.55984188,
0.12874908
],
[
0.55984188,
7.76803571,
0.02768659
],
[
0.12874858,
0.02768648,
9.87873746
]
] | -15.701859 | -16.315859 | [
[
-0.03309578,
-0.00711702,
0.01443806
],
[
0.13750819,
0.02957017,
-0.05181072
],
[
-0.21688609,
-0.04663984,
-0.07345129
],
[
0.11247368,
0.02418668,
0.11082395
]
] | pbe | true | 8 | agm004130335-pbe-17 | 17 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.11912724,
0.0523558,
0.20581053
],
[
6.51132503,
2.87877754,
0.20581053
],
[
1.80973411,
0.38917065,
4.24945665
]
] | agm004130335 | [
[
3.6645043911835185,
0.7880260154345061,
1.289018028480582
],
[
12.520811276378048,
2.6925128123727267,
0.5368013563057082
],
[
11.88766316630169,
2.5563587428495644,
3.3901587083047153
],
[
8.717753142441268,
1.8746917836545367,
2.187259536025205
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
11.46250322,
0.64741167,
-0.01728689
],
[
0.64741167,
8.59110962,
-0.00371742
],
[
-0.01728696,
-0.00371744,
10.86837421
]
] | -15.701846 | -16.315846 | [
[
-0.0279368,
-0.00600761,
0.01529673
],
[
0.14990547,
0.03223612,
-0.04849804
],
[
-0.23200129,
-0.04989025,
-0.08087604
],
[
0.11003261,
0.02366174,
0.11407734
]
] | pbe | true | 8 | agm004130335-pbe-18 | 18 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.1217818,
0.05291889,
0.20845826
],
[
6.51397641,
2.87935545,
0.20845826
],
[
1.8120497,
0.3896686,
4.24830778
]
] | agm004130335 | [
[
3.6665479839071997,
0.7884654741282613,
1.290535013645278
],
[
12.52483453648036,
2.6933779814419228,
0.539237074450378
],
[
11.893911734024885,
2.557702448492537,
3.3932059156229424
],
[
8.722175820587555,
1.875642845937279,
2.191774966281402
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
11.44447854,
0.67197169,
-0.08280888
],
[
0.67197169,
8.46415657,
-0.01780747
],
[
-0.08280881,
-0.01780745,
10.8335018
]
] | -15.701966 | -16.315966 | [
[
-0.02190333,
-0.00471016,
0.01380726
],
[
0.14453773,
0.03108183,
-0.04515917
],
[
-0.23433162,
-0.05039137,
-0.08293354
],
[
0.11169722,
0.0240197,
0.11428545
]
] | pbe | true | 8 | agm004130335-pbe-19 | 19 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.92573577,
0.00358482,
0.00414106
],
[
6.31498059,
2.84373855,
0.00414106
],
[
1.63507887,
0.35161226,
4.35797779
]
] | agm004130335 | [
[
3.508456248079034,
0.7544689559087024,
1.1738868142532994
],
[
12.230585703864431,
2.630101842726692,
0.352998308100673
],
[
11.410682188555409,
2.4537873273027495,
3.176028164271094
],
[
8.404685064501129,
1.807368689061856,
1.854758698374933
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.63123251,
0.04239187,
0.05266495
],
[
0.04239187,
0.44321654,
0.01132523
],
[
0.05266509,
0.01132526,
0.02345063
]
] | -15.693881 | -16.307881 | [
[
0.02476161,
0.00532481,
0.01869037
],
[
-0.01308853,
-0.0028146,
-0.01671625
],
[
0.00599302,
0.00128876,
-0.02198152
],
[
-0.01766609,
-0.00379897,
0.0200074
]
] | pbe | true | 8 | agm004130335-pbe-2 | 2 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.12974549,
0.05460818,
0.21640145
],
[
6.52193054,
2.88108919,
0.21640145
],
[
1.81899647,
0.39116246,
4.24486118
]
] | agm004130335 | [
[
3.6726815703958042,
0.7897844638770714,
1.295084241780341
],
[
12.536893404170806,
2.6959711697407114,
0.546550248523599
],
[
11.912658186874836,
2.561733757147955,
3.4023500959282456
],
[
8.735451755075314,
1.8784977535912362,
2.205314438095844
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
11.77102744,
0.75716347,
-0.1924687
],
[
0.75716347,
8.41286379,
-0.04138905
],
[
-0.19246857,
-0.04138902,
10.98420037
]
] | -15.702274 | -16.316274 | [
[
-0.01221344,
-0.00262641,
0.01066474
],
[
0.14250846,
0.03064545,
-0.03817295
],
[
-0.24350256,
-0.05236352,
-0.08760853
],
[
0.11320753,
0.02434449,
0.11511674
]
] | pbe | true | 8 | agm004130335-pbe-20 | 20 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.14567288,
0.05798675,
0.23228782
],
[
6.53783881,
2.88455665,
0.23228782
],
[
1.83289001,
0.39415017,
4.23796798
]
] | agm004130335 | [
[
3.6849595341776307,
0.7924247531113463,
1.3041752757850957
],
[
12.560965959954656,
2.7011477990652493,
0.5612010518489942
],
[
11.950154026546778,
2.569796971534843,
3.4206487711888114
],
[
8.762034719320939,
1.8842142312885608,
2.2323659711770985
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
12.44467551,
0.92920638,
-0.47825292
],
[
0.92920638,
8.32346888,
-0.10284494
],
[
-0.47825289,
-0.10284494,
11.33040753
]
] | -15.702733 | -16.316733 | [
[
0.00850016,
0.0018279,
0.00428854
],
[
0.13761135,
0.02959236,
-0.02303075
],
[
-0.26293309,
-0.05654192,
-0.0966712
],
[
0.11682159,
0.02512166,
0.11541341
]
] | pbe | true | 8 | agm004130335-pbe-21 | 21 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.17752764,
0.06474388,
0.26406056
],
[
6.56965534,
2.89149159,
0.26406056
],
[
1.86067709,
0.40012558,
4.22418158
]
] | agm004130335 | [
[
3.7095582131484623,
0.7977145259456118,
1.3223275107384167
],
[
12.608931504256164,
2.7114624577757493,
0.5906011276626589
],
[
12.025157260214652,
2.585925890544749,
3.457287545425211
],
[
8.81532598851566,
1.8956741451727899,
2.286359023134317
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
14.04464944,
1.28038153,
-1.30532192
],
[
1.28038153,
8.36591441,
-0.28070034
],
[
-1.30532192,
-0.28070034,
12.28869387
]
] | -15.702646 | -16.316646 | [
[
0.05361593,
0.01152973,
-0.0103111
],
[
0.12784469,
0.0274921,
0.01242711
],
[
-0.30475377,
-0.06553517,
-0.11471295
],
[
0.12329316,
0.02651333,
0.11259693
]
] | pbe | true | 8 | agm004130335-pbe-22 | 22 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.16121385,
0.06128335,
0.24778877
],
[
6.55336113,
2.88794,
0.24778877
],
[
1.84644648,
0.39706539,
4.23124202
]
] | agm004130335 | [
[
3.696971730820434,
0.7950078923940654,
1.3130232925678866
],
[
12.584319934669885,
2.706169914053164,
0.5755706387764712
],
[
11.986748851601114,
2.5776664350082426,
3.438534590259353
],
[
8.788066790054314,
1.889812248036762,
2.258678363352064
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
13.17221671,
1.09476545,
-0.86555719
],
[
1.09476545,
8.31672421,
-0.18613201
],
[
-0.86555723,
-0.18613202,
11.77736343
]
] | -15.702869 | -16.316869 | [
[
0.02945008,
0.00633303,
-0.00366338
],
[
0.13373911,
0.02875966,
-0.00650691
],
[
-0.28365868,
-0.06099881,
-0.1055681
],
[
0.12046949,
0.02590612,
0.11573839
]
] | pbe | true | 8 | agm004130335-pbe-23 | 23 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.16426077,
0.06171386,
0.24901387
],
[
6.55631567,
2.88880005,
0.24901387
],
[
1.84796516,
0.39739197,
4.23158519
]
] | agm004130335 | [
[
3.6989120645706137,
0.7954251443902335,
1.3139807141245385
],
[
12.589592230264556,
2.707303673341298,
0.5766635449636992
],
[
11.992330927950087,
2.5788668110745356,
3.440424223076816
],
[
8.792553617214745,
1.8907771011939327,
2.261378652834946
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
12.53714596,
1.12015748,
-0.86391177
],
[
1.12015748,
7.56903499,
-0.18577818
],
[
-0.86391189,
-0.1857782,
11.18428005
]
] | -15.703435 | -16.317435 | [
[
0.0331332,
0.00712506,
-0.00735815
],
[
0.12373209,
0.02660772,
-0.00384485
],
[
-0.28102641,
-0.06043276,
-0.10252912
],
[
0.12416112,
0.02669998,
0.11373212
]
] | pbe | true | 8 | agm004130335-pbe-24 | 24 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.17340151,
0.06300542,
0.25268918
],
[
6.56517931,
2.89138021,
0.25268918
],
[
1.85252119,
0.39837171,
4.2326147
]
] | agm004130335 | [
[
3.704733859958139,
0.7966770810181194,
1.3168531967793604
],
[
12.605406722589855,
2.7107044729066487,
0.5799418639229122
],
[
12.009076252535811,
2.582467777401948,
3.446092770094097
],
[
8.806017018441407,
1.8936723126570012,
2.269480161529777
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
10.6781157,
1.2138952,
-0.82447823
],
[
1.2138952,
5.29426016,
-0.17729827
],
[
-0.82447836,
-0.1772983,
9.30798825
]
] | -15.704988 | -16.318988 | [
[
0.04415489,
0.0094952,
-0.02211931
],
[
0.09560003,
0.02055812,
0.00584364
],
[
-0.27701104,
-0.05956928,
-0.09230913
],
[
0.13725611,
0.02951597,
0.1085848
]
] | pbe | true | 8 | agm004130335-pbe-25 | 25 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.191683,
0.06558852,
0.2600398
],
[
6.58290659,
2.89654054,
0.2600398
],
[
1.86163324,
0.4003312,
4.23467374
]
] | agm004130335 | [
[
3.716381306991543,
0.7991817841698404,
1.3225989891959709
],
[
12.63702453314431,
2.7175036583544863,
0.5864967199748666
],
[
12.042562547879445,
2.589668773121385,
3.4574287189428694
],
[
8.832955465601037,
1.8994652383576005,
2.28568522423303
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
6.88902417,
1.38421491,
-0.76493908
],
[
1.38421491,
0.74976837,
-0.16449479
],
[
-0.76493918,
-0.16449481,
5.62762162
]
] | -15.707446 | -16.321446 | [
[
0.06462492,
0.01389714,
-0.05077384
],
[
0.03991192,
0.00858278,
0.02515037
],
[
-0.26838302,
-0.05771389,
-0.07249261
],
[
0.16384619,
0.03523398,
0.09811608
]
] | pbe | true | 8 | agm004130335-pbe-26 | 26 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.22824598,
0.07075473,
0.27474103
],
[
6.61836114,
2.9068612,
0.27474103
],
[
1.87985736,
0.40425017,
4.2387918
]
] | agm004130335 | [
[
3.739690854758047,
0.8041943404073962,
1.3340937546635108
],
[
12.700216174589256,
2.731092582433244,
0.5995993863166269
],
[
12.10951781356991,
2.6040670380619564,
3.4800959805010185
],
[
8.886878997082786,
1.9110611190974027,
2.318103728518844
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.31451456,
1.72567563,
-0.70213508
],
[
1.72567563,
-7.96821344,
-0.15098923
],
[
-0.70213503,
-0.15098922,
-1.4453765
]
] | -15.709829 | -16.323829 | [
[
0.10568683,
0.02272721,
-0.10609447
],
[
-0.06738308,
-0.01449026,
0.06237096
],
[
-0.25176834,
-0.05414102,
-0.03445485
],
[
0.21346458,
0.04590406,
0.07817836
]
] | pbe | true | 8 | agm004130335-pbe-27 | 27 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.23617582,
0.07187519,
0.27792946
],
[
6.62605058,
2.90909956,
0.27792946
],
[
1.88380984,
0.40510012,
4.23968493
]
] | agm004130335 | [
[
3.744746846757515,
0.8052815959300746,
1.3365869036618587
],
[
12.713919276919846,
2.7340393414932906,
0.6024408062833637
],
[
12.124038455347122,
2.6071896006208517,
3.4850118735373536
],
[
8.89857618097552,
1.913576516955783,
2.325135111517424
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.70920299,
1.80642122,
-0.69867629
],
[
1.80642122,
-9.72102387,
-0.15024545
],
[
-0.69867637,
-0.15024546,
-2.87647609
]
] | -15.709909 | -16.323909 | [
[
0.11538037,
0.02481174,
-0.1189959
],
[
-0.09148853,
-0.01967397,
0.07209931
],
[
-0.24781131,
-0.05329009,
-0.02684396
],
[
0.22391946,
0.04815231,
0.07374055
]
] | pbe | true | 8 | agm004130335-pbe-28 | 28 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.24492472,
0.07462911,
0.28134872
],
[
6.63515816,
2.91018555,
0.28134872
],
[
1.8882475,
0.40605441,
4.23937255
]
] | agm004130335 | [
[
3.751467440864247,
0.8067268130599996,
1.338084532980516
],
[
12.728770535210213,
2.7372329997381124,
0.6054857301635064
],
[
12.138536164078793,
2.6103072322428194,
3.489027471153813
],
[
8.91380432872922,
1.916851224019613,
2.33320473309589
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.55797083,
1.76623868,
-0.85134627
],
[
1.76623868,
-9.3915745,
-0.18307606
],
[
-0.85134652,
-0.18307611,
-2.97116053
]
] | -15.711868 | -16.325868 | [
[
0.11292397,
0.02428351,
-0.13104076
],
[
-0.09554668,
-0.02054664,
0.06424403
],
[
-0.23581875,
-0.05071117,
-0.0076364
],
[
0.21844145,
0.04697431,
0.07443313
]
] | pbe | true | 8 | agm004130335-pbe-29 | 29 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.93173971,
0.00536482,
0.0062155
],
[
6.32118551,
2.84458397,
0.0062155
],
[
1.6378916,
0.35221712,
4.35816412
]
] | agm004130335 | [
[
3.511952920529609,
0.7552208891173369,
1.1759798963730173
],
[
12.241505356675123,
2.632450028763579,
0.354901771322508
],
[
11.423415068838848,
2.4565254379784234,
3.1789489724116264
],
[
8.412277120335338,
1.809001302662832,
1.8584930834744888
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.25083821,
-0.02084646,
0.11017507
],
[
-0.02084646,
-0.15838021,
0.02369238
],
[
0.11017505,
0.02369237,
-0.64789107
]
] | -15.69399 | -16.30799 | [
[
0.02814285,
0.00605192,
0.01362226
],
[
-0.02311114,
-0.00496989,
-0.01251892
],
[
0.00160062,
0.0003442,
-0.01987757
],
[
-0.00663233,
-0.00142624,
0.01877423
]
] | pbe | true | 8 | agm004130335-pbe-3 | 3 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.27117141,
0.08289087,
0.2916065
],
[
6.66248088,
2.91344352,
0.2916065
],
[
1.90156048,
0.40891727,
4.23843538
]
] | agm004130335 | [
[
3.7716440709546433,
0.8110656560040974,
1.342583365570862
],
[
12.773292707774166,
2.7468071843019555,
0.6146219029124622
],
[
12.181995436960474,
2.6196528450009273,
3.5010654139936275
],
[
8.95953936864724,
1.9266862246563632,
2.3574148933551786
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.77328659,
1.65659523,
-1.33250786
],
[
1.65659523,
-8.12060079,
-0.28654649
],
[
-1.33250781,
-0.28654648,
-3.11954755
]
] | -15.717447 | -16.331447 | [
[
0.105305,
0.0226451,
-0.16960047
],
[
-0.11126715,
-0.02392722,
0.04982605
],
[
-0.19619519,
-0.0421904,
0.04443623
],
[
0.20215733,
0.04347252,
0.07533819
]
] | pbe | true | 8 | agm004130335-pbe-30 | 30 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.32366479,
0.09941439,
0.31212208
],
[
6.71712631,
2.91995945,
0.31212208
],
[
1.92818645,
0.414643,
4.23656104
]
] | agm004130335 | [
[
3.8120574808638734,
0.8197562770882436,
1.3516049641689847
],
[
12.862210273525111,
2.7659282833949588,
0.6329003790345664
],
[
12.268778872461828,
2.638315015554638,
3.525106454011071
],
[
9.051210798149189,
1.9463995239621599,
2.4058401627853776
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.03875097,
1.43336939,
-2.3410461
],
[
1.43336939,
-5.31851425,
-0.50342558
],
[
-2.34104599,
-0.50342555,
-3.28446011
]
] | -15.72719 | -16.34119 | [
[
0.08357332,
0.01797186,
-0.25037566
],
[
-0.13672056,
-0.0294008,
0.02079961
],
[
-0.11669617,
-0.02509469,
0.15377998
],
[
0.16984341,
0.03652364,
0.07579608
]
] | pbe | true | 8 | agm004130335-pbe-31 | 31 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.42865154,
0.13246143,
0.35315322
],
[
6.82641719,
2.93299132,
0.35315322
],
[
1.98143838,
0.42609445,
4.23281236
]
] | agm004130335 | [
[
3.8931227845298997,
0.8371888031329251,
1.3697432435493797
],
[
13.039542717840845,
2.8040623893087386,
0.6694832805056901
],
[
12.441810529895088,
2.6755242631816523,
3.5730502068611356
],
[
9.235353362734166,
1.9859980943766842,
2.5027079090837936
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
5.52600684,
0.88443303,
-4.52851421
],
[
0.88443303,
1.60337854,
-0.97382528
],
[
-4.52851414,
-0.97382526,
-2.87676023
]
] | -15.739727 | -16.353727 | [
[
0.01244999,
0.00267728,
-0.41972687
],
[
-0.17382737,
-0.03738036,
-0.0217254
],
[
0.04588353,
0.00986693,
0.37487423
],
[
0.11549385,
0.02483614,
0.06657803
]
] | pbe | true | 8 | agm004130335-pbe-32 | 32 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.63862505,
0.1985555,
0.43521552
],
[
7.04499895,
2.95905505,
0.43521552
],
[
2.08794225,
0.44899737,
4.22531501
]
] | agm004130335 | [
[
4.05619020242298,
0.8722553096698844,
1.4063961756345607
],
[
13.392226444417872,
2.8799045458985466,
0.7427653351772562
],
[
12.785766746068195,
2.749489637243718,
3.668395115031434
],
[
9.606789982090952,
2.065872937187851,
2.696493489156749
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
17.5449528,
-0.87932609,
-8.82352794
],
[
-0.87932609,
21.44493086,
-1.89743792
],
[
-8.82352792,
-1.89743791,
0.77985119
]
] | -15.728219 | -16.342219 | [
[
-0.25160663,
-0.05410624,
-0.79124718
],
[
-0.19587332,
-0.04212119,
-0.07939969
],
[
0.40808296,
0.08775538,
0.85306191
],
[
0.03939699,
0.00847205,
0.01758496
]
] | pbe | true | 8 | agm004130335-pbe-33 | 33 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.48738945,
0.15095056,
0.3761093
],
[
6.88756317,
2.94028237,
0.3761093
],
[
2.01123174,
0.43250131,
4.23071505
]
] | agm004130335 | [
[
3.93920926165487,
0.8470993766225489,
1.3801875413404219
],
[
13.137203165823895,
2.82506357466726,
0.6900558841288434
],
[
12.536969913062862,
2.695987618272193,
3.5994510750782807
],
[
9.340846839570693,
2.008683724763011,
2.556924616759604
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
9.28119695,
0.523859,
-5.75858645
],
[
0.523859,
6.95778288,
-1.2383437
],
[
-5.75858638,
-1.23834369,
-1.83535742
]
] | -15.741852 | -16.355852 | [
[
-0.0572714,
-0.01231581,
-0.52836238
],
[
-0.17571271,
-0.03778579,
-0.05020181
],
[
0.15316411,
0.03293687,
0.51966325
],
[
0.07982,
0.01716473,
0.05890093
]
] | pbe | true | 8 | agm004130335-pbe-34 | 34 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.50896787,
0.15657095,
0.37993709
],
[
6.90954449,
2.9440292,
0.37993709
],
[
2.01956688,
0.43429372,
4.22897432
]
] | agm004130335 | [
[
3.954015850944132,
0.8502834296665254,
1.3789813224184835
],
[
13.173200300227672,
2.8328045090268335,
0.6907651231637985
],
[
12.572427652411747,
2.7036125565975127,
3.60456761677802
],
[
9.375987272231326,
2.0162404287031275,
2.568832860040955
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
8.75637,
0.47223985,
-5.95138999
],
[
0.47223985,
6.66189666,
-1.27980476
],
[
-5.95138997,
-1.27980475,
-2.34118171
]
] | -15.745511 | -16.359511 | [
[
-0.06113509,
-0.01314667,
-0.51132063
],
[
-0.17934067,
-0.03856596,
-0.05049515
],
[
0.15633947,
0.03361971,
0.50767398
],
[
0.08413629,
0.01809292,
0.0541418
]
] | pbe | true | 8 | agm004130335-pbe-35 | 35 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.57370313,
0.17343213,
0.39142047
],
[
6.97548844,
2.95526967,
0.39142047
],
[
2.04457232,
0.43967096,
4.22375211
]
] | agm004130335 | [
[
3.9984837267460596,
0.8598459338692812,
1.3753894819745387
],
[
13.281058873566803,
2.855998740830344,
0.6929120823169875
],
[
12.678692167841294,
2.7264639938364867,
3.6198934706014367
],
[
9.481602636845846,
2.038952271463888,
2.604535480107038
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
7.27458998,
0.28217909,
-6.46188083
],
[
0.28217909,
6.02307215,
-1.38958224
],
[
-6.46188073,
-1.38958222,
-3.80925327
]
] | -15.755674 | -16.369674 | [
[
-0.07916994,
-0.01702494,
-0.45930585
],
[
-0.18639861,
-0.04008372,
-0.05674739
],
[
0.1661896,
0.03573791,
0.4765458
],
[
0.09937895,
0.02137075,
0.03950743
]
] | pbe | true | 8 | agm004130335-pbe-36 | 36 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.70317364,
0.20715448,
0.41438723
],
[
7.10737634,
2.97775062,
0.41438723
],
[
2.09458318,
0.45042545,
4.2133077
]
] | agm004130335 | [
[
4.087608592319979,
0.8790116144561925,
1.368312646164788
],
[
13.49624863141089,
2.902273795049884,
0.6972840544725004
],
[
12.890790162684208,
2.772074188899328,
3.6504506712308107
],
[
9.693602185479424,
2.0845412947455446,
2.675850319844156
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
4.44138571,
-0.22279243,
-7.16443634
],
[
-0.22279243,
5.42951239,
-1.54066188
],
[
-7.16443611,
-1.54066183,
-6.66673992
]
] | -15.772181 | -16.386181 | [
[
-0.13220503,
-0.02842977,
-0.35479787
],
[
-0.18798974,
-0.04042588,
-0.07061823
],
[
0.1906264,
0.04099287,
0.41762821
],
[
0.12956837,
0.02786277,
0.00778789
]
] | pbe | true | 8 | agm004130335-pbe-37 | 37 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.96211467,
0.27459918,
0.46032074
],
[
7.37115213,
3.02271251,
0.46032074
],
[
2.19460491,
0.47193442,
4.19241887
]
] | agm004130335 | [
[
4.2666003199900135,
0.9175025310290299,
1.354586010748906
],
[
13.924555183704056,
2.9943781182296636,
0.7063481834803709
],
[
13.313293699963014,
2.8629306126028653,
3.7111910272505684
],
[
10.120625161342913,
2.176369593138441,
2.8181067835201556
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.91508622,
-1.86377755,
-7.05769215
],
[
-1.86377755,
6.35112086,
-1.51770729
],
[
-7.05769216,
-1.51770729,
-12.6179868
]
] | -15.786671 | -16.400671 | [
[
-0.29381524,
-0.06318291,
-0.15406184
],
[
-0.13522273,
-0.0290787,
-0.11462005
],
[
0.26113127,
0.05615445,
0.31990164
],
[
0.1679067,
0.03610716,
-0.05121974
]
] | pbe | true | 8 | agm004130335-pbe-38 | 38 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.97859162,
0.27575392,
0.44279624
],
[
7.38664722,
3.02843314,
0.44279624
],
[
2.19148381,
0.47126325,
4.16693693
]
] | agm004130335 | [
[
4.268373087130435,
0.917883753969945,
1.3330241249185364
],
[
13.946697725736426,
2.9991397229048933,
0.6661164419163085
],
[
13.337867510035414,
2.8682150439978025,
3.6743978158265422
],
[
10.147384470182889,
2.182123999414727,
2.790848170669244
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.24131548,
-1.47617872,
-4.57959473
],
[
-1.47617872,
4.30581726,
-0.98480979
],
[
-4.57959483,
-0.98480981,
-8.5969662
]
] | -15.79884 | -16.41284 | [
[
-0.19581063,
-0.04210771,
-0.02376134
],
[
-0.13718741,
-0.02950119,
-0.09469234
],
[
0.19421382,
0.04176432,
0.15522765
],
[
0.13878422,
0.02984458,
-0.03677396
]
] | pbe | true | 8 | agm004130335-pbe-39 | 39 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.94212987,
0.00844521,
0.00980545
],
[
6.33192346,
2.84604703,
0.00980545
],
[
1.64275919,
0.35326386,
4.35848656
]
] | agm004130335 | [
[
3.518005025036337,
0.7565223510140073,
1.179601783815786
],
[
12.260399383465536,
2.636513054905621,
0.35819583491993484
],
[
11.445452937574997,
2.4612645248762544,
3.184004808876051
],
[
8.425414896663662,
1.8118264877490393,
1.8649546625843376
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.8599679,
-0.14233504,
0.18708482
],
[
-0.14233504,
-1.22868498,
0.04023128
],
[
0.187085,
0.04023132,
-1.8903865
]
] | -15.694045 | -16.308045 | [
[
0.03435349,
0.00738748,
0.00425163
],
[
-0.04029459,
-0.00866507,
-0.00697738
],
[
-0.00532452,
-0.001145,
-0.01510724
],
[
0.01126562,
0.00242259,
0.01783299
]
] | pbe | true | 8 | agm004130335-pbe-4 | 4 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.00649698,
0.27770959,
0.41311675
],
[
7.4128897,
3.03812158,
0.41311675
],
[
2.18619792,
0.47012656,
4.12378075
]
] | agm004130335 | [
[
4.27137806231164,
0.9185299528787437,
1.296627556914175
],
[
13.984203295655753,
3.0072050294392905,
0.5981532888178
],
[
13.379454742346736,
2.8771580867888353,
3.6119498774430023
],
[
10.192727325492005,
2.191874662734819,
2.7445241435626873
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.52715234,
-0.94251131,
0.23433747
],
[
-0.94251131,
1.65306415,
0.05039263
],
[
0.23433759,
0.05039266,
-0.31103464
]
] | -15.806992 | -16.420992 | [
[
-0.02146245,
-0.00461535,
0.2255179
],
[
-0.13510733,
-0.02905389,
-0.06046676
],
[
0.06727238,
0.01446645,
-0.15416308
],
[
0.08929739,
0.01920278,
-0.01088806
]
] | pbe | true | 8 | agm004130335-pbe-40 | 40 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.00162882,
0.27477466,
0.40920161
],
[
7.4072454,
3.03879587,
0.40920161
],
[
2.18307356,
0.46945469,
4.11660124
]
] | agm004130335 | [
[
4.265946850501012,
0.9173620071012303,
1.2985821843390963
],
[
13.968320523414333,
3.003789542113079,
0.586807402100866
],
[
13.372017212527542,
2.875558692385713,
3.5979435558314217
],
[
10.190511457645856,
2.191398151535683,
2.7375767759126477
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.6631857,
-0.42168298,
0.80801583
],
[
-0.42168298,
1.20705833,
0.17375815
],
[
0.80801603,
0.17375819,
1.06215736
]
] | -15.810379 | -16.424379 | [
[
-0.01422869,
-0.00305978,
0.1570472
],
[
-0.1229957,
-0.02644936,
-0.05004891
],
[
0.08361865,
0.0179816,
-0.10837971
],
[
0.05360575,
0.01152754,
0.00138142
]
] | pbe | true | 8 | agm004130335-pbe-41 | 41 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
7.98859049,
0.26691409,
0.39871575
],
[
7.39212836,
3.04060183,
0.39871575
],
[
2.17470564,
0.46765522,
4.09737246
]
] | agm004130335 | [
[
4.251393321473551,
0.9142323718147632,
1.3037611110442846
],
[
13.925825399569867,
2.994651268269214,
0.5564883108552677
],
[
13.35209169284273,
2.871273847541082,
3.5604525559171676
],
[
10.184545171113854,
2.1901151423749403,
2.71893546218328
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
4.69868382,
0.92574902,
2.41461587
],
[
0.92574902,
0.59281125,
0.51924624
],
[
2.41461593,
0.51924625,
4.80860401
]
] | -15.814201 | -16.428201 | [
[
0.00677471,
0.00145685,
-0.03308789
],
[
-0.09430499,
-0.02027963,
-0.02050871
],
[
0.13190378,
0.02836498,
0.01470942
],
[
-0.04437349,
-0.00954221,
0.03888718
]
] | pbe | true | 8 | agm004130335-pbe-42 | 42 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.01099755,
0.26939986,
0.40982468
],
[
7.4135765,
3.04754681,
0.40982468
],
[
2.18604218,
0.47009307,
4.10789359
]
] | agm004130335 | [
[
4.263137990686322,
0.9167579815697162,
1.3160789957569765
],
[
13.95395851785097,
3.000701094720168,
0.5706698096856975
],
[
13.403505137561975,
2.8823299506632396,
3.582930987754545
],
[
10.219896594654994,
2.197717219877409,
2.7412839836062872
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.59559729,
1.22779403,
1.27274967
],
[
1.22779403,
-4.84990219,
0.27369591
],
[
1.27274986,
0.27369595,
-1.30953194
]
] | -15.816856 | -16.430856 | [
[
0.0341528,
0.00734432,
-0.03781265
],
[
-0.08361186,
-0.01798014,
-0.00648195
],
[
0.07886007,
0.01695831,
0.00932811
],
[
-0.02940101,
-0.00632248,
0.03496648
]
] | pbe | true | 8 | agm004130335-pbe-43 | 43 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.02256591,
0.27068322,
0.41556001
],
[
7.42464978,
3.05113238,
0.41556001
],
[
2.19189504,
0.47135168,
4.11332546
]
] | agm004130335 | [
[
4.269201727602924,
0.9180619448566023,
1.3224398948609373
],
[
13.968472881054728,
3.003822310681607,
0.5779846335031678
],
[
13.430055413264213,
2.888039399796523,
3.594538577889865
],
[
10.238151763078134,
2.201642864665267,
2.7528251337460303
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.46079245,
1.37460089,
0.71810502
],
[
1.37460089,
-7.55740825,
0.15442346
],
[
0.71810518,
0.15442349,
-4.34660422
]
] | -15.817197 | -16.431197 | [
[
0.04862152,
0.01045572,
-0.04157872
],
[
-0.07996216,
-0.0171953,
0.0030605
],
[
0.05423532,
0.01166293,
0.00647161
],
[
-0.02289468,
-0.00492334,
0.03204661
]
] | pbe | true | 8 | agm004130335-pbe-44 | 44 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.0331023,
0.27683426,
0.4253881
],
[
7.43678331,
3.04985635,
0.4253881
],
[
2.20013542,
0.47312372,
4.11291983
]
] | agm004130335 | [
[
4.277274104688115,
0.9197978546944072,
1.328498045880234
],
[
13.9779802282462,
3.005866801152215,
0.5920398987435462
],
[
13.462051247696666,
2.894919884706016,
3.608064998265007
],
[
10.257611574369019,
2.205827564447363,
2.7677173021112123
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
2.11794959,
0.73671564,
-0.8459614
],
[
0.73671564,
-1.14952405,
-0.18191808
],
[
-0.84596131,
-0.18191806,
-2.29877181
]
] | -15.818854 | -16.432854 | [
[
0.0198517,
0.00426897,
0.00514588
],
[
0.00911467,
0.00196005,
-0.02915503
],
[
0.00122334,
0.00026307,
-0.01596862
],
[
-0.03018972,
-0.00649209,
0.03997777
]
] | pbe | true | 8 | agm004130335-pbe-45 | 45 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.03534085,
0.2781411,
0.42747617
],
[
7.43936119,
3.04958525,
0.42747617
],
[
2.20188616,
0.4735002,
4.11283365
]
] | agm004130335 | [
[
4.278989148881019,
0.9201666618476569,
1.3297851268302892
],
[
13.979999332744859,
3.0063009960394447,
0.5950256059030775
],
[
13.4688495881181,
2.896381817418501,
3.61093937875385
],
[
10.261746292274887,
2.2067167044293985,
2.7708812546411195
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
2.91920198,
0.59814318,
-1.17949229
],
[
0.59814318,
0.26632347,
-0.25364156
],
[
-1.17949243,
-0.25364159,
-1.81470242
]
] | -15.818908 | -16.432908 | [
[
0.01431486,
0.00307831,
0.01564817
],
[
0.02770702,
0.0059582,
-0.0357812
],
[
-0.01030129,
-0.00221522,
-0.02167048
],
[
-0.03172059,
-0.00682129,
0.04180351
]
] | pbe | true | 8 | agm004130335-pbe-46 | 46 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.04942776,
0.28196246,
0.42454127
],
[
7.4537737,
3.05189249,
0.42454127
],
[
2.20472589,
0.47411087,
4.10761312
]
] | agm004130335 | [
[
4.28715305972395,
0.9219222551707262,
1.3278696007285784
],
[
14.004318301812066,
3.0115306191352573,
0.5877432971417683
],
[
13.494410879936147,
2.9018785979669617,
3.601604818280021
],
[
10.279210243527837,
2.2104722077270544,
2.7669083138496324
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.68930399,
0.30301995,
-0.31557779
],
[
0.30301995,
0.34535301,
-0.0678628
],
[
-0.31557791,
-0.06786282,
-1.67511944
]
] | -15.819451 | -16.433451 | [
[
0.00665832,
0.00143183,
0.01241531
],
[
0.02395464,
0.00515128,
-0.03541713
],
[
-0.01466819,
-0.00315429,
-0.01515828
],
[
-0.01594478,
-0.00342881,
0.0381601
]
] | pbe | true | 8 | agm004130335-pbe-47 | 47 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.08512997,
0.2916474,
0.41710299
],
[
7.49030111,
3.05774002,
0.41710299
],
[
2.21192299,
0.47565855,
4.0943821
]
] | agm004130335 | [
[
4.307849474887679,
0.9263728717439097,
1.3230072349923947
],
[
14.06593943868872,
3.024781809752125,
0.569305271240038
],
[
13.559215566766992,
2.9158143847421676,
3.577951417886465
],
[
10.323457548902304,
2.2199872752679237,
2.7568241675390426
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.23298083,
-0.45755678,
1.90817113
],
[
-0.45755678,
0.79637033,
0.41033884
],
[
1.90817099,
0.41033881,
-1.13012928
]
] | -15.819856 | -16.433856 | [
[
-0.01179777,
-0.00253703,
0.00128485
],
[
0.01340224,
0.00288206,
-0.03043177
],
[
-0.02364295,
-0.00508425,
0.00102512
],
[
0.02203847,
0.00473922,
0.0281218
]
] | pbe | true | 8 | agm004130335-pbe-48 | 48 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.07752938,
0.28958559,
0.41868652
],
[
7.48252485,
3.05649515,
0.41868652
],
[
2.21039081,
0.47532907,
4.09719883
]
] | agm004130335 | [
[
4.303443643359722,
0.9254254307134957,
1.3240420122768595
],
[
14.052820487222467,
3.0219606744567784,
0.5732313651907428
],
[
13.545420323771832,
2.9128478206302777,
3.582987147936892
],
[
10.314037180045434,
2.2179614957386407,
2.758970311221775
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.62224904,
-0.31683763,
1.46592525
],
[
-0.31683763,
0.78298595,
0.31523696
],
[
1.46592516,
0.31523694,
-1.14235907
]
] | -15.819888 | -16.433888 | [
[
-0.00837953,
-0.00180196,
0.00195034
],
[
0.01940253,
0.00417238,
-0.0342829
],
[
-0.01876144,
-0.00403452,
-0.00369425
],
[
0.00773844,
0.0016641,
0.03602681
]
] | pbe | true | 8 | agm004130335-pbe-49 | 49 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.94328173,
0.00904411,
0.01072671
],
[
6.33321969,
2.84597458,
0.01072671
],
[
1.64364132,
0.35345356,
4.35783737
]
] | agm004130335 | [
[
3.519009354508712,
0.7567383273938617,
1.1803009431446467
],
[
12.262252907566245,
2.636911647529594,
0.3590454185624124
],
[
11.448436557110204,
2.4619061385225227,
3.184691267113517
],
[
8.427016710814838,
1.8121709515540216,
1.8663519761794245
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.65462997,
-0.17209248,
0.18700683
],
[
-0.17209248,
-0.89136719,
0.04021451
],
[
0.18700681,
0.04021451,
-1.70154947
]
] | -15.694105 | -16.308105 | [
[
0.0323221,
0.00695064,
0.00195859
],
[
-0.03809526,
-0.00819212,
-0.00900772
],
[
-0.00513631,
-0.00110453,
-0.01303783
],
[
0.01090947,
0.002346,
0.02008695
]
] | pbe | true | 8 | agm004130335-pbe-5 | 5 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.08358142,
0.29053312,
0.42485179
],
[
7.4884314,
3.05811922,
0.42485179
],
[
2.21541415,
0.4764093,
4.0928976
]
] | agm004130335 | [
[
4.307642669341776,
0.9263283981006845,
1.3264802866757728
],
[
14.063480335068558,
3.0242529902390145,
0.5815029358551952
],
[
13.558327399458056,
2.9156233854556617,
3.5884928034707637
],
[
10.323702871131607,
2.2200400262046394,
2.7671293239982675
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.54513921,
-0.24007198,
1.10300544
],
[
-0.24007198,
0.51962556,
0.2371936
],
[
1.10300545,
0.2371936,
-0.79892337
]
] | -15.820266 | -16.434266 | [
[
-0.0004427,
-0.0000952,
-0.00634504
],
[
0.00281467,
0.00060528,
-0.02462639
],
[
-0.02010831,
-0.00432415,
0.00194398
],
[
0.01773634,
0.00381407,
0.02902745
]
] | pbe | true | 8 | agm004130335-pbe-50 | 50 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.09852241,
0.29287236,
0.44007234
],
[
7.50301323,
3.06212867,
0.44007234
],
[
2.22781554,
0.47907614,
4.08227893
]
] | agm004130335 | [
[
4.318012512451849,
0.9285583658192537,
1.3324932150409279
],
[
14.089780679446452,
3.029908707756632,
0.6019527478544247
],
[
13.590187603979002,
2.9224747160030438,
3.602093718437946
],
[
10.347581614122692,
2.22517499542107,
2.7872404136667015
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.21083056,
-0.10317285,
0.24324742
],
[
-0.10317285,
0.2467606,
0.05230866
],
[
0.24324755,
0.05230868,
0.44812673
]
] | -15.820718 | -16.434718 | [
[
0.01549127,
0.00333129,
-0.02819433
],
[
-0.02623258,
-0.00564113,
-0.01103606
],
[
-0.01651466,
-0.00355136,
0.01523918
],
[
0.02725597,
0.0058612,
0.02399122
]
] | pbe | true | 8 | agm004130335-pbe-51 | 51 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.10166073,
0.29336371,
0.44326938
],
[
7.50607611,
3.06297084,
0.44326938
],
[
2.23042042,
0.4796363,
4.0800485
]
] | agm004130335 | [
[
4.3201907635601335,
0.9290267820349489,
1.333755947474887
],
[
14.09530446276748,
3.031096554518203,
0.6062495005655719
],
[
13.596879547105571,
2.923913767085632,
3.6049509305016567
],
[
10.352597956566818,
2.226253721361216,
2.791463271457885
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.1963337,
-0.07571547,
0.03767735
],
[
-0.07571547,
0.13947878,
0.00810225
],
[
0.03767715,
0.00810221,
0.68088942
]
] | -15.82073 | -16.43473 | [
[
0.02085136,
0.00448394,
-0.03319134
],
[
-0.03609647,
-0.00776229,
-0.00667327
],
[
-0.01482658,
-0.00318835,
0.016579
],
[
0.03007168,
0.0064667,
0.02328562
]
] | pbe | true | 8 | agm004130335-pbe-52 | 52 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.10547758,
0.29360435,
0.44962016
],
[
7.50965447,
3.06432049,
0.44962016
],
[
2.23468886,
0.4805542,
4.07934765
]
] | agm004130335 | [
[
4.3247814919742105,
0.9300139869951265,
1.3345434959341904
],
[
14.098925663959804,
3.031875270081271,
0.6144053190481991
],
[
13.604531565962315,
2.9255592829347186,
3.614730589229543
],
[
10.361624693103671,
2.228194859988884,
2.803442870788068
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.37987118,
0.10751701,
-0.5374845
],
[
0.10751701,
-0.09698717,
-0.11558228
],
[
-0.53748442,
-0.11558226,
0.78665709
]
] | -15.821054 | -16.435054 | [
[
0.00236058,
0.00050763,
-0.00295827
],
[
-0.01407984,
-0.00302777,
-0.01578398
],
[
-0.02030005,
-0.00436538,
0.0010093
],
[
0.03201931,
0.00688553,
0.01773295
]
] | pbe | true | 8 | agm004130335-pbe-53 | 53 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.11058074,
0.29392609,
0.45811121
],
[
7.51443877,
3.06612498,
0.45811121
],
[
2.2403958,
0.48178143,
4.07841062
]
] | agm004130335 | [
[
4.330917367223766,
0.9313334621821169,
1.335601333239001
],
[
14.103760236302447,
3.0329149122556847,
0.625309225401666
],
[
13.61476239663937,
2.927759346803417,
3.627803801951633
],
[
10.373702318584222,
2.2307920651582718,
2.8194576102454745
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.18595683,
0.34971014,
-1.32178964
],
[
0.34971014,
-0.36507402,
-0.28424161
],
[
-1.32178973,
-0.28424163,
0.9670116
]
] | -15.821167 | -16.435167 | [
[
-0.02412552,
-0.00518802,
0.03786296
],
[
0.01632035,
0.00350958,
-0.02847502
],
[
-0.02780205,
-0.00597864,
-0.02013683
],
[
0.03560722,
0.00765708,
0.01074889
]
] | pbe | true | 8 | agm004130335-pbe-54 | 54 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.11502662,
0.29475952,
0.45852967
],
[
7.51883425,
3.06719282,
0.45852967
],
[
2.24187919,
0.48210043,
4.07828794
]
] | agm004130335 | [
[
4.33380445735958,
0.9319543121105158,
1.3354651854002055
],
[
14.110568206380847,
3.0343789158406547,
0.6237630908332097
],
[
13.621518897371924,
2.929212288287988,
3.628230422270819
],
[
10.381579398887647,
2.232485978760841,
2.8226215614957653
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.75952798,
0.38039928,
-1.17554152
],
[
0.38039928,
-0.92761503,
-0.25279198
],
[
-1.17554185,
-0.25279205,
0.51395345
]
] | -15.821338 | -16.435338 | [
[
-0.02661546,
-0.00572347,
0.03535247
],
[
0.01415833,
0.00304465,
-0.02548437
],
[
-0.02465356,
-0.00530157,
-0.01778546
],
[
0.03711069,
0.00798039,
0.00791736
]
] | pbe | true | 8 | agm004130335-pbe-55 | 55 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.12836428,
0.29725982,
0.45978505
],
[
7.53202068,
3.07039634,
0.45978505
],
[
2.24632936,
0.4830574,
4.07791992
]
] | agm004130335 | [
[
4.342467228406287,
0.9338171782464052,
1.335057060348364
],
[
14.130984895523019,
3.0387693824440283,
0.619125327221159
],
[
13.641782766246429,
2.9335698858626245,
3.6295097472574467
],
[
10.405221527360968,
2.237570048616367,
2.832112954393832
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.59056854,
0.4649477,
-0.68916332
],
[
0.4649477,
-2.65269981,
-0.14819975
],
[
-0.68916312,
-0.1481997,
-0.9042219
]
] | -15.821665 | -16.435665 | [
[
-0.03240566,
-0.00696861,
0.02556431
],
[
0.00626306,
0.00134683,
-0.01478649
],
[
-0.01155714,
-0.00248528,
-0.0102547
],
[
0.03769974,
0.00810707,
-0.00052312
]
] | pbe | true | 8 | agm004130335-pbe-56 | 56 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15503959,
0.30226041,
0.4622958
],
[
7.55839354,
3.07680338,
0.4622958
],
[
2.2552297,
0.48497136,
4.07718388
]
] | agm004130335 | [
[
4.359799937610057,
0.9375444553611176,
1.334242337233632
],
[
14.171790348917863,
3.047544302400446,
0.6098525472988116
],
[
13.68228787664072,
2.942280223466205,
3.632066424887488
],
[
10.452549391517985,
2.2477475724125826,
2.8510935605978225
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-3.32941141,
0.61073842,
0.29788865
],
[
0.61073842,
-6.03815221,
0.06405887
],
[
0.29788878,
0.0640589,
-3.69519023
]
] | -15.821468 | -16.435468 | [
[
-0.0450351,
-0.00968448,
0.00633268
],
[
-0.00801632,
-0.00172385,
0.00593286
],
[
0.01533295,
0.00329724,
0.00457577
],
[
0.03771846,
0.00811109,
-0.01684131
]
] | pbe | true | 8 | agm004130335-pbe-57 | 57 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.1371823,
0.29891286,
0.46061502
],
[
7.54073872,
3.07251431,
0.46061502
],
[
2.24927153,
0.4836901,
4.07767661
]
] | agm004130335 | [
[
4.3482000230816205,
0.935049978235894,
1.3347883857702738
],
[
14.1444613654237,
3.0416674053628836,
0.616061274822906
],
[
13.655162459705277,
2.936447102597988,
3.6303540245813304
],
[
10.420886019282117,
2.240938593640135,
2.8383863706022563
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.48459101,
0.51535239,
-0.3672485
],
[
0.51535239,
-3.77027663,
-0.07897422
],
[
-0.36724857,
-0.07897423,
-1.82205951
]
] | -15.821727 | -16.435727 | [
[
-0.03674656,
-0.00790209,
0.01888756
],
[
0.00133799,
0.00028773,
-0.00741261
],
[
-0.00218857,
-0.00047064,
-0.00569494
],
[
0.03759713,
0.008085,
-0.00578
]
] | pbe | true | 8 | agm004130335-pbe-58 | 58 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.13979294,
0.30044886,
0.46032494
],
[
7.54374999,
3.07218726,
0.46032494
],
[
2.25003355,
0.48385396,
4.07590179
]
] | agm004130335 | [
[
4.3496514897131515,
0.9353621034721284,
1.3340930812352463
],
[
14.148253208693756,
3.042482812926634,
0.612933316365961
],
[
13.658761464488279,
2.9372210364811417,
3.6284118990265477
],
[
10.427241509605148,
2.2423052919586355,
2.840039129131262
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.7021022,
0.38785005,
-0.21775823
],
[
0.38785005,
-2.42229075,
-0.04682738
],
[
-0.21775827,
-0.04682739,
-1.14382408
]
] | -15.82196 | -16.43596 | [
[
-0.03662523,
-0.007876,
0.01380408
],
[
0.00494392,
0.00106316,
-0.00694571
],
[
0.00277856,
0.00059751,
-0.00206637
],
[
0.02890275,
0.00621533,
-0.004792
]
] | pbe | true | 8 | agm004130335-pbe-59 | 59 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.94673733,
0.01084081,
0.0134905
],
[
6.3371084,
2.84575722,
0.0134905
],
[
1.64628772,
0.35402265,
4.35588981
]
] | agm004130335 | [
[
3.5220234422688597,
0.7573864853543831,
1.1823978539109103
],
[
12.2678122627589,
2.6381071457205123,
0.3615951550728933
],
[
11.457387865609086,
2.463831053007789,
3.1867516222053807
],
[
8.431822334363158,
1.8132043659173152,
1.8705425838108154
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.02189778,
-0.26275089,
0.16635433
],
[
-0.26275089,
0.14345227,
0.03577333
],
[
0.16635439,
0.03577335,
-1.11958096
]
] | -15.694207 | -16.308207 | [
[
0.02158074,
0.00464079,
-0.00410442
],
[
-0.02553853,
-0.00549188,
-0.0151854
],
[
-0.0092119,
-0.00198095,
-0.00331306
],
[
0.01316969,
0.00283205,
0.02260288
]
] | pbe | true | 8 | agm004130335-pbe-6 | 6 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.14360182,
0.30268986,
0.45990171
],
[
7.5481434,
3.0717101,
0.45990171
],
[
2.25114531,
0.48409304,
4.07331234
]
] | agm004130335 | [
[
4.351768863442015,
0.9358174297068111,
1.3330786129654555
],
[
14.153784777372675,
3.0436723332472093,
0.6083722081413252
],
[
13.66401131973118,
2.9383499799448702,
3.625578598601837
],
[
10.436515897536676,
2.24429968335711,
2.842447631093348
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.45562078,
0.18712141,
0.00618673
],
[
0.18712141,
-0.3742982,
0.00133041
],
[
0.00618686,
0.00133044,
-0.11067024
]
] | -15.82214 | -16.43614 | [
[
-0.03651302,
-0.00785187,
0.00565981
],
[
0.00922099,
0.00198291,
-0.00584057
],
[
0.01103976,
0.00237402,
0.0031638
],
[
0.01625227,
0.00349494,
-0.00298304
]
] | pbe | true | 8 | agm004130335-pbe-60 | 60 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.14521343,
0.30363807,
0.45972263
],
[
7.55000233,
3.07150821,
0.45972263
],
[
2.25161572,
0.4841942,
4.0722167
]
] | agm004130335 | [
[
4.352664896174684,
0.9360101168285899,
1.332649437890065
],
[
14.156124998182486,
3.0441755855063803,
0.6064427191964098
],
[
13.666232591528194,
2.938827653642638,
3.624379824128189
],
[
10.440440494114638,
2.245143644022392,
2.8434662187853363
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.01840716,
0.09925112,
0.1037746
],
[
0.09925112,
0.57820963,
0.022316
],
[
0.10377473,
0.02231603,
0.39373657
]
] | -15.822157 | -16.436157 | [
[
-0.03691884,
-0.00793914,
0.0006625
],
[
0.01086589,
0.00233663,
-0.004042
],
[
0.01560851,
0.0033565,
0.00489462
],
[
0.01044444,
0.002246,
-0.00151511
]
] | pbe | true | 8 | agm004130335-pbe-61 | 61 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.14845662,
0.30444858,
0.45991001
],
[
7.55329201,
3.07210255,
0.45991001
],
[
2.25265149,
0.48441693,
4.07211612
]
] | agm004130335 | [
[
4.353733197785259,
0.9362398467051335,
1.3326994386757307
],
[
14.16178290974664,
3.045392281925126,
0.6057714362920397
],
[
13.671863445041577,
2.940038527192272,
3.6246152102614007
],
[
10.445969100409034,
2.2463325304119577,
2.8446381355726276
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.5661947,
0.05458597,
0.17573041
],
[
0.05458597,
0.32409556,
0.0377896
],
[
0.1757303,
0.03778957,
0.08881156
]
] | -15.822206 | -16.436206 | [
[
-0.02377089,
-0.00511176,
0.00023305
],
[
0.00318541,
0.000685,
0.00083918
],
[
0.01247047,
0.00268169,
-0.00032678
],
[
0.00811501,
0.00174508,
-0.00074545
]
] | pbe | true | 8 | agm004130335-pbe-62 | 62 | 0 |
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