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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84320186,
0.00120349,
0
],
[
-1.08369167,
2.62857578,
0
],
[
0,
0,
8.51834632
]
] | agm004130317 | [
[
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],
[
0,
0,
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],
[
0.879755095,
1.314889635,
2.0139481546698095
],
[
0,
0,
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]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.17806837,
-0.42666245,
0
],
[
-0.42666245,
-0.17415739,
0
],
[
0,
0,
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]
] | -34.487792 | -35.101792 | [
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[
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0,
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],
[
0,
0,
-0.00497426
],
[
0,
0,
0.00859715
]
] | pbe | true | 35 | agm004130317-pbe-39 | 39 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.82639086,
0.01277577,
0
],
[
-1.0665807,
2.61745184,
0
],
[
0,
0,
8.44477219
]
] | agm004130317 | [
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[
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[
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],
[
0,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
10.7155674,
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[
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],
[
0,
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]
] | -34.471214 | -35.085214 | [
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[
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0,
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],
[
0,
0,
-0.06101867
],
[
0,
0,
0.1868387
]
] | pbe | true | 35 | agm004130317-pbe-4 | 4 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84322908,
0.00127626,
0
],
[
-1.08363479,
2.62862871,
0
],
[
0,
0,
8.51864672
]
] | agm004130317 | [
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[
0,
0,
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[
0.879797145,
1.314952485,
2.0139165269807453
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.01337934,
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0
],
[
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0
],
[
0,
0,
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]
] | -34.487793 | -35.101793 | [
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0,
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0.00329119
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[
0,
0,
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],
[
0,
0,
-0.00851868
],
[
0,
0,
0.01016018
]
] | pbe | true | 35 | agm004130317-pbe-40 | 40 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84323711,
0.00129773,
0
],
[
-1.08361801,
2.62864432,
0
],
[
0,
0,
8.51873531
]
] | agm004130317 | [
[
0.87980955,
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6.370783480564471
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[
0,
0,
8.424705254086161
],
[
0.87980955,
1.314971025,
2.013907229274146
],
[
0,
0,
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]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.08755517,
-0.46543184,
0
],
[
-0.46543184,
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0
],
[
0,
0,
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]
] | -34.487793 | -35.101793 | [
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0,
0,
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[
0,
0,
-0.0009372
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[
0,
0,
-0.00503701
],
[
0,
0,
0.00660135
]
] | pbe | true | 35 | agm004130317-pbe-41 | 41 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8432474,
0.0012185,
0
],
[
-1.08369517,
2.6286236,
0
],
[
0,
0,
8.51898377
]
] | agm004130317 | [
[
0.8797761150000001,
1.31492105,
6.370889981015525
],
[
0,
0,
8.424800185564498
],
[
0.8797761150000001,
1.31492105,
2.0136919969809655
],
[
0,
0,
4.488077261439012
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.01293471,
-0.41557619,
0
],
[
-0.41557619,
-0.33013893,
0
],
[
0,
0,
-0.06490639
]
] | -34.4878 | -35.1018 | [
[
0,
0,
-0.00179581
],
[
0,
0,
-0.00044127
],
[
0,
0,
-0.00604912
],
[
0,
0,
0.00828619
]
] | pbe | true | 35 | agm004130317-pbe-42 | 42 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84327827,
0.00098082,
0
],
[
-1.08392665,
2.62856145,
0
],
[
0,
0,
8.51972916
]
] | agm004130317 | [
[
0.87967581,
1.314771135,
6.37120946208892
],
[
0,
0,
8.425084851918227
],
[
0.87967581,
1.314771135,
2.013046462170421
],
[
0,
0,
4.489982123822434
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.20373121,
-0.27792156,
0
],
[
-0.27792156,
-0.0257034,
0
],
[
0,
0,
0.34032055
]
] | -34.487816 | -35.101816 | [
[
0,
0,
-0.00385771
],
[
0,
0,
0.00059877
],
[
0,
0,
-0.00253752
],
[
0,
0,
0.00579646
]
] | pbe | true | 35 | agm004130317-pbe-43 | 43 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84334001,
0.00050545,
0
],
[
-1.08438961,
2.62843715,
0
],
[
0,
0,
8.52121992
]
] | agm004130317 | [
[
0.8794752,
1.3144713,
6.371848369580204
],
[
0,
0,
8.425654182960603
],
[
0.8794752,
1.3144713,
2.0117549564703863
],
[
0,
0,
4.493792290988808
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.5807092,
0.00096871,
0
],
[
0.00096871,
0.5815089,
0
],
[
0,
0,
1.18653117
]
] | -34.487826 | -35.101826 | [
[
0,
0,
-0.00211734
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[
0,
0,
0.01139505
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[
0,
0,
-0.006833
],
[
0,
0,
-0.00244471
]
] | pbe | true | 35 | agm004130317-pbe-44 | 44 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84340529,
0.000446,
0
],
[
-1.08446948,
2.62847481,
0
],
[
0,
0,
8.52175907
]
] | agm004130317 | [
[
0.879467905,
1.3144604050000002,
6.372184459466631
],
[
0,
0,
8.426113828813994
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[
0.879467905,
1.3144604050000002,
2.011652326077958
],
[
0,
0,
4.4944470606414155
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.3987722,
0.05816326,
0
],
[
0.05816326,
0.44678814,
0
],
[
0,
0,
1.02771644
]
] | -34.487829 | -35.101829 | [
[
0,
0,
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],
[
0,
0,
0.01017277
],
[
0,
0,
-0.0037107
],
[
0,
0,
-0.00341352
]
] | pbe | true | 35 | agm004130317-pbe-45 | 45 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84348611,
0.00037239,
0
],
[
-1.08456835,
2.62852143,
0
],
[
0,
0,
8.52242655
]
] | agm004130317 | [
[
0.87945888,
1.31444691,
6.372600477041502
],
[
0,
0,
8.42668296818507
],
[
0.87945888,
1.31444691,
2.0115252428205497
],
[
0,
0,
4.495257686952879
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.31941374,
0.08250414,
0
],
[
0.08250414,
0.38752398,
0
],
[
0,
0,
0.9534626
]
] | -34.487831 | -35.101831 | [
[
0,
0,
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[
0,
0,
0.00833337
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[
0,
0,
-0.00396097
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[
0,
0,
-0.00248592
]
] | pbe | true | 35 | agm004130317-pbe-46 | 46 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84364775,
0.00022517,
0
],
[
-1.08476611,
2.62861467,
0
],
[
0,
0,
8.52376149
]
] | agm004130317 | [
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6.3734326286643865
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[
0,
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8.427821013985081
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[
0.8794408200000001,
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2.01127093782353
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[
0,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.02805905,
0.14009152,
0
],
[
0.14009152,
0.08759172,
0
],
[
0,
0,
0.66988404
]
] | -34.487834 | -35.101834 | [
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0,
0,
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[
0,
0,
0.01049961
],
[
0,
0,
-0.00622274
],
[
0,
0,
-0.00463796
]
] | pbe | true | 35 | agm004130317-pbe-47 | 47 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84368082,
0.00019505,
0
],
[
-1.08480656,
2.62863375,
0
],
[
0,
0,
8.52403458
]
] | agm004130317 | [
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0.8794371299999999,
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[
0,
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8.428053865388854
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[
0.8794371299999999,
1.3144144,
2.0112189379613814
],
[
0,
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4.49721083256479
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.12705664,
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0
],
[
0.13076389,
0.23500711,
0
],
[
0,
0,
0.81989273
]
] | -34.487834 | -35.101834 | [
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[
0,
0,
0.00824723
],
[
0,
0,
-0.00635469
],
[
0,
0,
-0.00300525
]
] | pbe | true | 35 | agm004130317-pbe-48 | 48 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84374695,
0.00013482,
0
],
[
-1.08488747,
2.62867189,
0
],
[
0,
0,
8.52458075
]
] | agm004130317 | [
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0.87942974,
1.314403355,
6.373943341402858
],
[
0,
0,
8.428519465919246
],
[
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[
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4.497874239428273
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.06803799,
0.17219494,
0
],
[
0.17219494,
0.21019133,
0
],
[
0,
0,
0.77700941
]
] | -34.487835 | -35.101835 | [
[
0,
0,
-0.00173518
],
[
0,
0,
0.01347555
],
[
0,
0,
-0.00686199
],
[
0,
0,
-0.00487837
]
] | pbe | true | 35 | agm004130317-pbe-49 | 49 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8358966,
0.0083894,
0
],
[
-1.0742621,
2.62456489,
0
],
[
0,
0,
8.45558711
]
] | agm004130317 | [
[
0.8808172499999999,
1.316477145,
6.354219567811985
],
[
0,
0,
8.381373352050112
],
[
0.8808172499999999,
1.316477145,
2.058074006070233
],
[
0,
0,
4.34530084906767
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.62859712,
-3.11302068,
0
],
[
-3.11302068,
-1.9413175,
0
],
[
0,
0,
-4.3345521
]
] | -34.474978 | -35.088978 | [
[
0,
0,
-0.03836338
],
[
0,
0,
-0.07550393
],
[
0,
0,
-0.07027888
],
[
0,
0,
0.18414619
]
] | pbe | true | 35 | agm004130317-pbe-5 | 5 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84387922,
0.00001436,
0
],
[
-1.08504928,
2.62874819,
0
],
[
0,
0,
8.52567309
]
] | agm004130317 | [
[
0.8794149699999999,
1.3143812750000001,
6.374624199440082
],
[
0,
0,
8.429450723628372
],
[
0.8794149699999999,
1.3143812750000001,
2.0109066897786176
],
[
0,
0,
4.499201112152928
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.11737156,
0.23015415,
0
],
[
0.23015415,
0.07262927,
0
],
[
0,
0,
0.61855197
]
] | -34.487835 | -35.101835 | [
[
0,
0,
-0.00324767
],
[
0,
0,
0.01475788
],
[
0,
0,
-0.00549017
],
[
0,
0,
-0.00602004
]
] | pbe | true | 35 | agm004130317-pbe-50 | 50 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84380965,
0.00007772,
0
],
[
-1.08496418,
2.62870806,
0
],
[
0,
0,
8.52509857
]
] | agm004130317 | [
[
0.8794227349999999,
1.3143928900000001,
6.374266072615635
],
[
0,
0,
8.428960948175124
],
[
0.8794227349999999,
1.3143928900000001,
2.011016192032152
],
[
0,
0,
4.49850321217709
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.04937573,
0.17375085,
0
],
[
0.17375085,
0.09406207,
0
],
[
0,
0,
0.69118475
]
] | -34.487836 | -35.101836 | [
[
0,
0,
-0.00052921
],
[
0,
0,
0.0153529
],
[
0,
0,
-0.00698363
],
[
0,
0,
-0.00784006
]
] | pbe | true | 35 | agm004130317-pbe-51 | 51 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84377281,
0.00011127,
0
],
[
-1.0849191,
2.62868681,
0
],
[
0,
0,
8.52479429
]
] | agm004130317 | [
[
0.879426855,
1.31439904,
6.374076410766245
],
[
0,
0,
8.428701530043977
],
[
0.879426855,
1.31439904,
2.011074161696638
],
[
0,
0,
4.4981336224931425
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.25154247,
0.18556198,
0
],
[
0.18556198,
0.40473081,
0
],
[
0,
0,
0.97482269
]
] | -34.487835 | -35.101835 | [
[
0,
0,
-0.00613754
],
[
0,
0,
0.0153257
],
[
0,
0,
-0.0025558
],
[
0,
0,
-0.00663236
]
] | pbe | true | 35 | agm004130317-pbe-52 | 52 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84382398,
0.00015207,
0
],
[
-1.08490091,
2.62874968,
0
],
[
0,
0,
8.52539494
]
] | agm004130317 | [
[
0.8794615349999999,
1.314450875,
6.374481702421941
],
[
0,
0,
8.42941169581406
],
[
0.8794615349999999,
1.314450875,
2.011203327998809
],
[
0,
0,
4.498390623765189
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.05407309,
0.10546236,
0
],
[
0.10546236,
0.03299002,
0
],
[
0,
0,
0.50965092
]
] | -34.487839 | -35.101839 | [
[
0,
0,
0.00192401
],
[
0,
0,
0.00751077
],
[
0,
0,
-0.00662585
],
[
0,
0,
-0.00280892
]
] | pbe | true | 35 | agm004130317-pbe-53 | 53 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8438619,
0.0001823,
0
],
[
-1.08488744,
2.62879626,
0
],
[
0,
0,
8.52584
]
] | agm004130317 | [
[
0.87948723,
1.31448928,
6.3747819073672005
],
[
0,
0,
8.429937941344
],
[
0.87948723,
1.31448928,
2.0112990277584
],
[
0,
0,
4.4985811235304
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.37670795,
0.09467826,
0
],
[
0.09467826,
-0.29854751,
0
],
[
0,
0,
0.1775855
]
] | -34.48784 | -35.10184 | [
[
0,
0,
0.00595506
],
[
0,
0,
0.00931328
],
[
0,
0,
-0.00945111
],
[
0,
0,
-0.00581722
]
] | pbe | true | 35 | agm004130317-pbe-54 | 54 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84393773,
0.00024276,
0
],
[
-1.08486048,
2.62888942,
0
],
[
0,
0,
8.52673013
]
] | agm004130317 | [
[
0.879538625,
1.31456609,
6.375382485068482
],
[
0,
0,
8.430990469288936
],
[
0.879538625,
1.31456609,
2.0114904267259304
],
[
0,
0,
4.498961943916651
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.42742355,
-0.01418919,
0
],
[
-0.01418919,
-0.43913726,
0
],
[
0,
0,
-0.1522237
]
] | -34.487842 | -35.101842 | [
[
0,
0,
0.00139289
],
[
0,
0,
0.01237875
],
[
0,
0,
-0.01075186
],
[
0,
0,
-0.00301978
]
] | pbe | true | 35 | agm004130317-pbe-55 | 55 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84384222,
0.00026609,
0
],
[
-1.08480248,
2.62881003,
0
],
[
0,
0,
8.52699832
]
] | agm004130317 | [
[
0.87951987,
1.31453806,
6.375568342607457
],
[
0,
0,
8.431467714451562
],
[
0.87951987,
1.31453806,
2.011429455475623
],
[
0,
0,
4.499030287465359
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.26824732,
-0.02193372,
0
],
[
-0.02193372,
-0.28635443,
0
],
[
0,
0,
-0.07153164
]
] | -34.487846 | -35.101846 | [
[
0,
0,
0.00387114
],
[
0,
0,
0.00594926
],
[
0,
0,
-0.00660649
],
[
0,
0,
-0.00321391
]
] | pbe | true | 35 | agm004130317-pbe-56 | 56 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84371868,
0.00029625,
0
],
[
-1.08472746,
2.62870735,
0
],
[
0,
0,
8.52734521
]
] | agm004130317 | [
[
0.8794956099999999,
1.3145018,
6.375808608228598
],
[
0,
0,
8.432085128104212
],
[
0.8794956099999999,
1.3145018,
2.0113505427305385
],
[
0,
0,
4.499118745936651
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.06922257,
-0.07411489,
0
],
[
-0.07411489,
0.00803796,
0
],
[
0,
0,
0.02771288
]
] | -34.487849 | -35.101849 | [
[
0,
0,
0.0019973
],
[
0,
0,
0.00190331
],
[
0,
0,
-0.00555346
],
[
0,
0,
0.00165285
]
] | pbe | true | 35 | agm004130317-pbe-57 | 57 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84366729,
0.0003088,
0
],
[
-1.08469625,
2.62866464,
0
],
[
0,
0,
8.52748952
]
] | agm004130317 | [
[
0.87948552,
1.31448672,
6.375908576771167
],
[
0,
0,
8.43234192380822
],
[
0.87948552,
1.31448672,
2.0113177257076464
],
[
0,
0,
4.499155573712967
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.00698326,
-0.06799046,
0
],
[
-0.06799046,
-0.0491454,
0
],
[
0,
0,
0.00671711
]
] | -34.487849 | -35.101849 | [
[
0,
0,
0.00248125
],
[
0,
0,
0.00230555
],
[
0,
0,
-0.00553415
],
[
0,
0,
0.00074735
]
] | pbe | true | 35 | agm004130317-pbe-58 | 58 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8435645,
0.0003339,
0
],
[
-1.08463383,
2.62857921,
0
],
[
0,
0,
8.52777813
]
] | agm004130317 | [
[
0.8794653349999999,
1.314456555,
6.376108590851966
],
[
0,
0,
8.432855602190532
],
[
0.8794653349999999,
1.314456555,
2.0112519972372667
],
[
0,
0,
4.499229134720235
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.30347682,
-0.10723081,
0
],
[
-0.10723081,
0.21495379,
0
],
[
0,
0,
0.09892741
]
] | -34.487848 | -35.101848 | [
[
0,
0,
0.00497078
],
[
0,
0,
-0.00564149
],
[
0,
0,
-0.00160123
],
[
0,
0,
0.00227193
]
] | pbe | true | 35 | agm004130317-pbe-59 | 59 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84454095,
0.00440051,
0
],
[
-1.08124742,
2.63103337,
0
],
[
0,
0,
8.46542199
]
] | agm004130317 | [
[
0.8816467649999999,
1.31771694,
6.354318524956816
],
[
0,
0,
8.396686234264216
],
[
0.8816467649999999,
1.31771694,
2.0535648383193528
],
[
0,
0,
4.358985292805395
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-8.02841034,
-2.14388406,
0
],
[
-2.14388406,
-9.79826656,
0
],
[
0,
0,
-10.10495309
]
] | -34.475674 | -35.089674 | [
[
0,
0,
0.02164355
],
[
0,
0,
-0.11459325
],
[
0,
0,
-0.08943794
],
[
0,
0,
0.18238765
]
] | pbe | true | 35 | agm004130317-pbe-6 | 6 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8436287,
0.00031823,
0
],
[
-1.08467282,
2.62863257,
0
],
[
0,
0,
8.52759787
]
] | agm004130317 | [
[
0.87947794,
1.3144754,
6.375983704812283
],
[
0,
0,
8.4325347672246
],
[
0.87947794,
1.3144754,
2.011293053892739
],
[
0,
0,
4.499183149070377
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.30984947,
-0.08113751,
0
],
[
-0.08113751,
0.24286743,
0
],
[
0,
0,
0.21218472
]
] | -34.487849 | -35.101849 | [
[
0,
0,
-0.00207313
],
[
0,
0,
0.00293402
],
[
0,
0,
-0.00168645
],
[
0,
0,
0.00082556
]
] | pbe | true | 35 | agm004130317-pbe-60 | 60 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.8436287,
0.00031823,
0
],
[
-1.08467282,
2.62863257,
0
],
[
0,
0,
8.52759787
]
] | agm004130317 | [
[
0.87947794,
1.3144754,
6.375983704812283
],
[
0,
0,
8.4325347672246
],
[
0.87947794,
1.3144754,
2.011293053892739
],
[
0,
0,
4.499183149070377
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.02852286,
-0.05935418,
0
],
[
-0.05935418,
-0.02047622,
0
],
[
0,
0,
-0.04827174
]
] | -34.495569 | -35.109569 | [
[
0,
0,
-0.00059632
],
[
0,
0,
-0.00408597
],
[
0,
0,
0.00274833
],
[
0,
0,
0.00193396
]
] | pbe | true | 35 | agm004130317-pbe-61 | 61 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84625071,
0.00049936,
0
],
[
-1.0855058,
2.63112533,
0
],
[
0,
0,
8.45624841
]
] | agm004130317 | [
[
0.880372455,
1.315812345,
6.342860777873182
],
[
0,
0,
8.389232810475718
],
[
0.880372455,
1.315812345,
2.044945378933286
],
[
0,
0,
4.3635820577178155
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-5.1366289,
-0.17108683,
0
],
[
-0.17108683,
-5.27786746,
0
],
[
0,
0,
-3.68293947
]
] | -34.477789 | -35.091789 | [
[
0,
0,
0.03005061
],
[
0,
0,
-0.16793421
],
[
0,
0,
-0.03375744
],
[
0,
0,
0.17164104
]
] | pbe | true | 35 | agm004130317-pbe-7 | 7 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84869136,
-0.00506944,
0
],
[
-1.09158454,
2.63125661,
0
],
[
0,
0,
8.44315333
]
] | agm004130317 | [
[
0.8785534100000001,
1.3130935849999998,
6.326515158715309
],
[
0,
0,
8.37858954966389
],
[
0.8785534100000001,
1.3130935849999998,
2.032655476015713
],
[
0,
0,
4.370123140605088
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.74131529,
2.7682652,
0
],
[
2.7682652,
1.54399084,
0
],
[
0,
0,
6.236748
]
] | -34.478767 | -35.092767 | [
[
0,
0,
0.04464011
],
[
0,
0,
-0.24671863
],
[
0,
0,
0.05383906
],
[
0,
0,
0.14823946
]
] | pbe | true | 35 | agm004130317-pbe-8 | 8 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
2.84944071,
-0.00603144,
0
],
[
-1.09275967,
2.63158223,
0
],
[
0,
0,
8.44905574
]
] | agm004130317 | [
[
0.8783405200000001,
1.3127753949999998,
6.328682063338518
],
[
0,
0,
8.37967665675322
],
[
0.8783405200000001,
1.3127753949999998,
2.03071364899752
],
[
0,
0,
4.3835670654013
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"W",
"Cl"
] | 2024-04-25 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-2.37741601,
3.2497309,
0
],
[
3.2497309,
0.305358,
0
],
[
0,
0,
4.91052084
]
] | -34.481041 | -35.095041 | [
[
0,
0,
0.03957925
],
[
0,
0,
-0.19537936
],
[
0,
0,
0.02992978
],
[
0,
0,
0.12587033
]
] | pbe | true | 35 | agm004130317-pbe-9 | 9 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.729506,
0,
0
],
[
0,
4.357302,
0
],
[
0,
1.51212582,
6.3268451
]
] | agm004130318 | [
[
0,
2.034872808456323,
6.2791757386678535
],
[
0,
2.4119669215436774,
3.211091911332146
],
[
1.864753,
1.467356955,
1.581711275
],
[
1.864753,
4.402070865,
4.745133825
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
3.14257325,
0,
0
],
[
0,
-1.22577505,
-1.55595957
],
[
0,
-1.55595963,
2.25148745
]
] | -10.563174 | -11.035174 | [
[
0,
0.03801235,
-0.01260971
],
[
0,
-0.03801235,
0.01260971
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-0 | 0 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.73857697,
0,
0
],
[
0,
4.35316824,
-0.00524726
],
[
0,
1.50307219,
6.336049
]
] | agm004130318 | [
[
0,
2.027213474753049,
6.28705546210021
],
[
0,
2.403978930246951,
3.2143944078997904
],
[
1.869288485,
1.4640601075,
1.582700435
],
[
1.869288485,
4.3921803225,
4.7481013050000005
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.25995428,
0,
0
],
[
0,
-1.7471205,
-1.40727376
],
[
0,
-1.40727362,
0.93974299
]
] | -10.564178 | -11.036178 | [
[
0,
0.04588266,
-0.00980215
],
[
0,
-0.04588266,
0.00980215
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-1 | 1 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75353664,
0,
0
],
[
0,
4.2791973,
-0.03500841
],
[
0,
1.43535201,
6.4156527
]
] | agm004130318 | [
[
0,
2.0081974318407587,
6.345637393580988
],
[
0,
2.2844292331592415,
3.2603374514190118
],
[
1.87676832,
1.4286373275,
1.5951610725
],
[
1.87676832,
4.2859119825,
4.7854832175
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.28152573,
0,
0
],
[
0,
1.39638892,
-0.31610743
],
[
0,
-0.31610735,
-1.40507206
]
] | -10.570212 | -11.042212 | [
[
0,
0.02545568,
0.01084877
],
[
0,
-0.02545568,
-0.01084877
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-10 | 10 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.7565031,
0,
0
],
[
0,
4.29423238,
-0.02963996
],
[
0,
1.44848108,
6.42019836
]
] | agm004130318 | [
[
0,
2.032751566787037,
6.350558338942539
],
[
0,
2.287086243212964,
3.2649192210574602
],
[
1.87825155,
1.4356783650000002,
1.5976396
],
[
1.87825155,
4.307035095,
4.7929188
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.3724749,
0,
0
],
[
0,
-0.13898364,
-1.34687154
],
[
0,
-1.34687145,
-2.41590314
]
] | -10.57053 | -11.04253 | [
[
0,
0.01758633,
0.00586883
],
[
0,
-0.01758633,
-0.00586883
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-11 | 11 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75334528,
0,
0
],
[
0,
4.30226188,
-0.03194379
],
[
0,
1.44764992,
6.40640787
]
] | agm004130318 | [
[
0,
2.0394225856027886,
6.336738711418546
],
[
0,
2.283183234397211,
3.256901198581454
],
[
1.87667264,
1.43747795,
1.59361602
],
[
1.87667264,
4.31243385,
4.78084806
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.08394179,
0,
0
],
[
0,
-0.12258183,
-1.02488275
],
[
0,
-1.02488295,
-0.44508947
]
] | -10.570958 | -11.042958 | [
[
0,
0.00426719,
-0.01259275
],
[
0,
-0.00426719,
0.01259275
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-12 | 12 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75238534,
0,
0
],
[
0,
4.30470274,
-0.03264412
],
[
0,
1.44739726,
6.40221574
]
] | agm004130318 | [
[
0,
2.041451571683899,
6.332537325724241
],
[
0,
2.2819956883161012,
3.2544642242757584
],
[
1.87619267,
1.4380249999999999,
1.592392905
],
[
1.87619267,
4.314075,
4.777178715
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.53401584,
0,
0
],
[
0,
-0.11200095,
-0.92798908
],
[
0,
-0.92798911,
0.16767467
]
] | -10.570983 | -11.042983 | [
[
0,
0.00028231,
-0.01838629
],
[
0,
-0.00028231,
0.01838629
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-13 | 13 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75395632,
0,
0
],
[
0,
4.3053257,
-0.03692532
],
[
0,
1.44122355,
6.40011659
]
] | agm004130318 | [
[
0,
2.0362942810506466,
6.328743826829134
],
[
0,
2.2782038939493536,
3.2529683981708657
],
[
1.87697816,
1.4366373125,
1.5907978175
],
[
1.87697816,
4.3099119375,
4.772393452499999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.35196586,
0,
0
],
[
0,
-0.05301591,
-0.61781621
],
[
0,
-0.61781608,
0.26347087
]
] | -10.57113 | -11.04313 | [
[
0,
0.00207753,
-0.01445404
],
[
0,
-0.00207753,
0.01445404
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-14 | 14 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75866926,
0,
0
],
[
0,
4.3071946,
-0.0497689
],
[
0,
1.42270242,
6.39381916
]
] | agm004130318 | [
[
0,
2.0208334924856524,
6.317356683587496
],
[
0,
2.2668174375143475,
3.248487606412503
],
[
1.87933463,
1.432474255,
1.5860125649999999
],
[
1.87933463,
4.297422765,
4.758037695
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.18435117,
0,
0
],
[
0,
0.15139185,
0.29188315
],
[
0,
0.29188306,
0.59060701
]
] | -10.571271 | -11.043271 | [
[
0,
0.00676328,
-0.00086154
],
[
0,
-0.00676328,
0.00086154
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-15 | 15 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75770249,
0,
0
],
[
0,
4.30681123,
-0.04713429
],
[
0,
1.42650167,
6.39511096
]
] | agm004130318 | [
[
0,
2.024005463865476,
6.3196923044611575
],
[
0,
2.2691526561345237,
3.2494069905388434
],
[
1.878851245,
1.433328225,
1.5869941675
],
[
1.878851245,
4.299984674999999,
4.7609825025
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.07233757,
0,
0
],
[
0,
0.10987641,
0.10847649
],
[
0,
0.10847645,
0.52639639
]
] | -10.571282 | -11.043282 | [
[
0,
0.00515185,
-0.00291938
],
[
0,
-0.00515185,
0.00291938
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-16 | 16 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75768641,
0,
0
],
[
0,
4.3076546,
-0.04752768
],
[
0,
1.42624797,
6.39977947
]
] | agm004130318 | [
[
0,
2.0245530271409655,
6.323718744761253
],
[
0,
2.2686462278590342,
3.2521866202387466
],
[
1.878843205,
1.4334756425,
1.5880629475
],
[
1.878843205,
4.3004269275,
4.7641888425
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.32528511,
0,
0
],
[
0,
-0.11655907,
0.01541499
],
[
0,
0.01541509,
-0.07159094
]
] | -10.571293 | -11.043293 | [
[
0,
0.00782634,
0.00094262
],
[
0,
-0.00782634,
-0.00094262
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-17 | 17 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75768405,
0,
0
],
[
0,
4.30777826,
-0.04758536
],
[
0,
1.42621077,
6.40046396
]
] | agm004130318 | [
[
0,
2.0246333032814507,
6.324309127584014
],
[
0,
2.2685719817185492,
3.2525941324159855
],
[
1.878842025,
1.4334972575,
1.5882196499999999
],
[
1.878842025,
4.3004917725,
4.764658949999999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.36113932,
0,
0
],
[
0,
-0.14429567,
0.00249012
],
[
0,
0.00249025,
-0.14931989
]
] | -10.571293 | -11.043293 | [
[
0,
0.00829686,
0.00153747
],
[
0,
-0.00829686,
-0.00153747
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-18 | 18 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75612659,
0,
0
],
[
0,
4.3075869,
-0.04780667
],
[
0,
1.42583827,
6.40224529
]
] | agm004130318 | [
[
0,
2.0252376314172924,
6.325819155828563
],
[
0,
2.267313223582708,
3.2536454441714366
],
[
1.878063295,
1.4333562925,
1.588609655
],
[
1.878063295,
4.3000688775,
4.765828965
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.07290294,
0,
0
],
[
0,
-0.14508192,
0.01554488
],
[
0,
0.01554462,
-0.18089466
]
] | -10.57131 | -11.04331 | [
[
0,
0.00770786,
0.00139083
],
[
0,
-0.00770786,
-0.00139083
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-19 | 19 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.76578986,
0,
0
],
[
0,
4.34076696,
-0.02098905
],
[
0,
1.47591131,
6.3636607
]
] | agm004130318 | [
[
0,
2.004226336286248,
6.310665270664248
],
[
0,
2.3800241087137524,
3.224331254335752
],
[
1.88289493,
1.4541695675,
1.5856679125
],
[
1.88289493,
4.3625087025,
4.7570037375
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-4.44582522,
0,
0
],
[
0,
-3.03295763,
-0.97181134
],
[
0,
-0.97181121,
-2.95791537
]
] | -10.564701 | -11.036701 | [
[
0,
0.06648393,
0.00100847
],
[
0,
-0.06648393,
-0.00100847
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-2 | 2 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75388741,
0,
0
],
[
0,
4.30731178,
-0.04812485
],
[
0,
1.42530272,
6.40480632
]
] | agm004130318 | [
[
0,
2.0261064427049913,
6.327989855749408
],
[
0,
2.2655035272950084,
3.2551571992505917
],
[
1.876943705,
1.433153625,
1.5891703675
],
[
1.876943705,
4.299460875,
4.7675111025
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.34369232,
0,
0
],
[
0,
-0.13253395,
0.03491771
],
[
0,
0.03491761,
-0.20755244
]
] | -10.57132 | -11.04332 | [
[
0,
0.00694714,
0.00095942
],
[
0,
-0.00694714,
-0.00095942
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-20 | 20 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75423291,
0,
0
],
[
0,
4.30633687,
-0.04810801
],
[
0,
1.42500382,
6.40468686
]
] | agm004130318 | [
[
0,
2.027199474224879,
6.327751226300288
],
[
0,
2.263474690775121,
3.255225058699712
],
[
1.877116455,
1.4328351725,
1.5891447125
],
[
1.877116455,
4.298505517500001,
4.7674341375000004
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.35601524,
0,
0
],
[
0,
-0.08240762,
0.02868778
],
[
0,
0.02868783,
-0.07411846
]
] | -10.571341 | -11.043341 | [
[
0,
0.00529677,
-0.00016729
],
[
0,
-0.00529677,
0.00016729
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-21 | 21 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75526941,
0,
0
],
[
0,
4.30341216,
-0.0480575
],
[
0,
1.42410714,
6.40432845
]
] | agm004130318 | [
[
0,
2.0304755256162608,
6.327035262693425
],
[
0,
2.2573912643837395,
3.255428662306576
],
[
1.877634705,
1.431879825,
1.5890677375000002
],
[
1.877634705,
4.295639475,
4.7672032125
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.4183559,
0,
0
],
[
0,
0.0721018,
0.01321625
],
[
0,
0.01321611,
0.32729197
]
] | -10.571376 | -11.043376 | [
[
0,
0.00106367,
-0.00418719
],
[
0,
-0.00106367,
0.00418719
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-22 | 22 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75794206,
0,
0
],
[
0,
4.30292787,
-0.04797996
],
[
0,
1.42409611,
6.40735903
]
] | agm004130318 | [
[
0,
2.031975168533346,
6.329539577180297
],
[
0,
2.2556329314666543,
3.2575089878197034
],
[
1.87897103,
1.431755995,
1.5898447675
],
[
1.87897103,
4.295267985000001,
4.769534302499999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.27476863,
0,
0
],
[
0,
-0.10598604,
-0.13448027
],
[
0,
-0.13448038,
-0.17450575
]
] | -10.571396 | -11.043396 | [
[
0,
0.00220736,
-0.00002999
],
[
0,
-0.00220736,
0.00002999
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-23 | 23 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75794206,
0,
0
],
[
0,
4.30292787,
-0.04797996
],
[
0,
1.42409611,
6.40735903
]
] | agm004130318 | [
[
0,
2.031975168533346,
6.329539577180297
],
[
0,
2.2556329314666543,
3.2575089878197034
],
[
1.87897103,
1.431755995,
1.5898447675
],
[
1.87897103,
4.295267985000001,
4.769534302499999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.42260375,
0,
0
],
[
0,
-0.21830357,
-0.15846042
],
[
0,
-0.15846026,
-0.44089783
]
] | -10.572721 | -11.044721 | [
[
0,
-0.00300597,
-0.02833437
],
[
0,
0.00300597,
0.02833437
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-24 | 24 | 1 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75670037,
0,
0
],
[
0,
4.30219938,
-0.04849653
],
[
0,
1.42305921,
6.40497385
]
] | agm004130318 | [
[
0,
2.0306993225334216,
6.325739481236462
],
[
0,
2.2549891824665784,
3.2574730287635387
],
[
1.878350185,
1.4313146475,
1.58911933
],
[
1.878350185,
4.2939439425,
4.76735799
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.08977293,
0,
0
],
[
0,
-0.02247752,
-0.08123513
],
[
0,
-0.08123518,
-0.09581535
]
] | -10.572804 | -11.044804 | [
[
0,
-0.00174418,
-0.02096854
],
[
0,
0.00174418,
0.02096854
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-25 | 25 | 1 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75466772,
0,
0
],
[
0,
4.30100684,
-0.04934215
],
[
0,
1.42136179,
6.40106929
]
] | agm004130318 | [
[
0,
2.028611279557942,
6.319519980699652
],
[
0,
2.253934825442058,
3.2574128793003476
],
[
1.87733386,
1.4305921575,
1.5879317849999999
],
[
1.87733386,
4.2917764725000005,
4.763795355
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.45255161,
0,
0
],
[
0,
0.30315349,
0.0439826
],
[
0,
0.04398278,
0.4747051
]
] | -10.572853 | -11.044853 | [
[
0,
0.0004998,
-0.00822953
],
[
0,
-0.0004998,
0.00822953
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-26 | 26 | 1 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75586247,
0,
0
],
[
0,
4.30202335,
-0.04940537
],
[
0,
1.42162804,
6.40319586
]
] | agm004130318 | [
[
0,
2.028987853036523,
6.3204629359143185
],
[
0,
2.254465881963477,
3.2596281690856825
],
[
1.877931235,
1.4309128475,
1.5884476225000002
],
[
1.877931235,
4.2927385425,
4.7653428675
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.00895173,
0,
0
],
[
0,
0.11146804,
-0.08672276
],
[
0,
-0.08672261,
0.01057124
]
] | -10.57287 | -11.04487 | [
[
0,
0.00381023,
0.00171949
],
[
0,
-0.00381023,
-0.00171949
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-27 | 27 | 1 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75596989,
0,
0
],
[
0,
4.34524205,
-0.01530851
],
[
0,
1.48571251,
6.35369681
]
] | agm004130318 | [
[
0,
2.0125202083181852,
6.302141660062717
],
[
0,
2.388669581681815,
3.2207492999372827
],
[
1.877984945,
1.45773864,
1.584597075
],
[
1.877984945,
4.373215920000001,
4.753791225
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.39584608,
0,
0
],
[
0,
-2.62663123,
-1.12153986
],
[
0,
-1.12153977,
-1.57696247
]
] | -10.564948 | -11.036948 | [
[
0,
0.05792321,
-0.00259671
],
[
0,
-0.05792321,
0.00259671
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-3 | 3 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75746109,
0,
0
],
[
0,
4.33628018,
-0.02155404
],
[
0,
1.47351649,
6.35384668
]
] | agm004130318 | [
[
0,
2.002493799781906,
6.301004472709255
],
[
0,
2.3759210252180942,
3.2189885272907452
],
[
1.878730545,
1.4524491675,
1.58307316
],
[
1.878730545,
4.357347502500001,
4.74921948
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.038948,
0,
0
],
[
0,
-1.94440784,
-0.41511755
],
[
0,
-0.41511759,
-0.83034284
]
] | -10.565685 | -11.037685 | [
[
0,
0.05739252,
-0.01063325
],
[
0,
-0.05739252,
0.01063325
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-4 | 4 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.7619347,
0,
0
],
[
0,
4.30939458,
-0.04029062
],
[
0,
1.43692843,
6.35429629
]
] | agm004130318 | [
[
0,
1.9723616536826374,
6.297549905012145
],
[
0,
2.3377282813173625,
3.213749219987854
],
[
1.88096735,
1.4365807525,
1.5785014174999998
],
[
1.88096735,
4.3097422575,
4.735504252499999
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.03610368,
0,
0
],
[
0,
0.34055852,
1.68715631
],
[
0,
1.68715623,
1.41815836
]
] | -10.566679 | -11.038679 | [
[
0,
0.05209777,
-0.03337864
],
[
0,
-0.05209777,
0.03337864
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-5 | 5 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.76005252,
0,
0
],
[
0,
4.30199983,
-0.04014492
],
[
0,
1.43477096,
6.36428509
]
] | agm004130318 | [
[
0,
1.9751340088973979,
6.305209151404437
],
[
0,
2.328022346102602,
3.2211460235955633
],
[
1.88002626,
1.4341926975,
1.5810350425
],
[
1.88002626,
4.3025780925,
4.743105127500001
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.7549038,
0,
0
],
[
0,
0.59363373,
1.50316463
],
[
0,
1.50316476,
1.18107436
]
] | -10.567544 | -11.039544 | [
[
0,
0.05081705,
-0.0292524
],
[
0,
-0.05081705,
0.0292524
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-6 | 6 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75440596,
0,
0
],
[
0,
4.2798156,
-0.0397078
],
[
0,
1.42829853,
6.39425147
]
] | agm004130318 | [
[
0,
1.9833594425655925,
6.328157845022384
],
[
0,
2.2989961524344076,
3.2433654599776167
],
[
1.87720298,
1.4270285325,
1.5886359175
],
[
1.87720298,
4.281085597500001,
4.7659077525
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.1155112,
0,
0
],
[
0,
1.73993815,
0.92780472
],
[
0,
0.92780508,
0.20593993
]
] | -10.569248 | -11.041248 | [
[
0,
0.03755391,
-0.00553606
],
[
0,
-0.03755391,
0.00553606
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-7 | 7 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.74311285,
0,
0
],
[
0,
4.23544713,
-0.03883357
],
[
0,
1.41535369,
6.45418424
]
] | agm004130318 | [
[
0,
1.9994418979520672,
6.373938921470152
],
[
0,
2.241312202047933,
3.287920653529849
],
[
1.871556425,
1.412700205,
1.6038376675
],
[
1.871556425,
4.238100615,
4.8115130025
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.91600123,
0,
0
],
[
0,
4.47363259,
-0.03096406
],
[
0,
-0.03096418,
-2.62056029
]
] | -10.567717 | -11.039717 | [
[
0,
0.03167224,
0.05897498
],
[
0,
-0.03167224,
-0.05897498
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-8 | 8 | 0 |
[
"Mg",
"Se",
"Tl"
] | 4 | A2BC | MgSeTl | Mg2 Tl Se | 3 | [
1,
1,
1
] | 3 | [
[
3.75108207,
0,
0
],
[
0,
4.26675666,
-0.03945049
],
[
0,
1.42448849,
6.41189143
]
] | agm004130318 | [
[
0,
1.9879076012858636,
6.3415752870019535
],
[
0,
2.282203463714137,
3.256536612998046
],
[
1.875541035,
1.4228112875,
1.593110235
],
[
1.875541035,
4.2684338625,
4.779330705
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Mg",
"Se",
"Tl"
] | 2024-04-27 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.63680578,
0,
0
],
[
0,
2.59336329,
0.60441167
],
[
0,
0.60441138,
-0.54606013
]
] | -10.569419 | -11.041419 | [
[
0,
0.02978903,
0.01505425
],
[
0,
-0.02978903,
-0.01505425
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 10 | agm004130318-pbe-9 | 9 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.80607621,
0,
0
],
[
0,
5.25457439,
0
],
[
0,
0,
4.15832631
]
] | agm004130319 | [
[
1.403038105,
0,
2.079163155
],
[
0,
2.627287195,
2.079163155
],
[
0,
0,
0
],
[
1.403038105,
2.627287195,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
58.15860811,
0,
0
],
[
0,
83.07791357,
0
],
[
0,
0,
51.02987101
]
] | -21.855159 | -23.083159 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-0 | 0 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.88139957,
0,
0
],
[
0,
5.45605782,
0
],
[
0,
0,
4.25626612
]
] | agm004130319 | [
[
1.440699785,
0,
2.12813306
],
[
0,
2.72802891,
2.12813306
],
[
0,
0,
0
],
[
1.440699785,
2.72802891,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-51.11502454,
0,
0
],
[
0,
14.69492422,
0
],
[
0,
0,
-22.6843079
]
] | -21.933457 | -23.161457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-1 | 1 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.8243066,
0,
0
],
[
0,
5.56054425,
0
],
[
0,
0,
4.22248872
]
] | agm004130319 | [
[
1.4121533,
0,
2.11124436
],
[
0,
2.780272125,
2.11124436
],
[
0,
0,
0
],
[
1.4121533,
2.780272125,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.31598896,
0,
0
],
[
0,
0.02941923,
0
],
[
0,
0,
-0.03909191
]
] | -21.975152 | -23.203152 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-10 | 10 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.86443023,
0,
0
],
[
0,
5.41066632,
0
],
[
0,
0,
4.2342016
]
] | agm004130319 | [
[
1.432215115,
0,
2.1171008
],
[
0,
2.70533316,
2.1171008
],
[
0,
0,
0
],
[
1.432215115,
2.70533316,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-30.53363954,
0,
0
],
[
0,
27.67236384,
0
],
[
0,
0,
-8.63149084
]
] | -21.939643 | -23.167643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-2 | 2 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.83423527,
0,
0
],
[
0,
5.51115014,
0
],
[
0,
0,
4.23131063
]
] | agm004130319 | [
[
1.417117635,
0,
2.115655315
],
[
0,
2.75557507,
2.115655315
],
[
0,
0,
0
],
[
1.417117635,
2.75557507,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-7.95916861,
0,
0
],
[
0,
9.97240613,
0
],
[
0,
0,
-4.34007979
]
] | -21.962891 | -23.190891 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-3 | 3 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82152349,
0,
0
],
[
0,
5.55345284,
0
],
[
0,
0,
4.23009356
]
] | agm004130319 | [
[
1.410761745,
0,
2.11504678
],
[
0,
2.77672642,
2.11504678
],
[
0,
0,
0
],
[
1.410761745,
2.77672642,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
3.27383342,
0,
0
],
[
0,
1.81464696,
0
],
[
0,
0,
-2.88015585
]
] | -21.965247 | -23.193247 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-4 | 4 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82542404,
0,
0
],
[
0,
5.56167998,
0
],
[
0,
0,
4.22371521
]
] | agm004130319 | [
[
1.41271202,
0,
2.111857605
],
[
0,
2.78083999,
2.111857605
],
[
0,
0,
0
],
[
1.41271202,
2.78083999,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.53694042,
0,
0
],
[
0,
-0.04374573,
0
],
[
0,
0,
-0.23090659
]
] | -21.965473 | -23.193473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-5 | 5 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82526771,
0,
0
],
[
0,
5.56135024,
0
],
[
0,
0,
4.22397085
]
] | agm004130319 | [
[
1.412633855,
0,
2.111985425
],
[
0,
2.78067512,
2.111985425
],
[
0,
0,
0
],
[
1.412633855,
2.78067512,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.51195364,
0,
0
],
[
0,
-0.10736729,
0
],
[
0,
0,
-0.32005299
]
] | -21.965474 | -23.193474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-6 | 6 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82514709,
0,
0
],
[
0,
5.56109582,
0
],
[
0,
0,
4.22416809
]
] | agm004130319 | [
[
1.412573545,
0,
2.112084045
],
[
0,
2.78054791,
2.112084045
],
[
0,
0,
0
],
[
1.412573545,
2.78054791,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.31905397,
0,
0
],
[
0,
0.05176385,
0
],
[
0,
0,
-0.43422246
]
] | -21.965474 | -23.193474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-7 | 7 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82514709,
0,
0
],
[
0,
5.56109582,
0
],
[
0,
0,
4.22416809
]
] | agm004130319 | [
[
1.412573545,
0,
2.112084045
],
[
0,
2.78054791,
2.112084045
],
[
0,
0,
0
],
[
1.412573545,
2.78054791,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.96030338,
0,
0
],
[
0,
-0.32015271,
0
],
[
0,
0,
-1.28328583
]
] | -21.975135 | -23.203135 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-8 | 8 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
2.82379173,
0,
0
],
[
0,
5.56020637,
0
],
[
0,
0,
4.22145997
]
] | agm004130319 | [
[
1.411895865,
0,
2.110729985
],
[
0,
2.780103185,
2.110729985
],
[
0,
0,
0
],
[
1.411895865,
2.780103185,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.74847424,
0,
0
],
[
0,
-0.0108632,
0
],
[
0,
0,
0.39947708
]
] | -21.975146 | -23.203146 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 47 | agm004130319-pbe-9 | 9 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.81729451,
0,
0
],
[
6.23271437,
2.76202391,
0
],
[
1.30412626,
0.27601728,
4.0207498
]
] | agm004130320 | [
[
3.588533785,
0.7595102975,
1.00518745
],
[
12.40037890858152,
2.62453024789788,
0.216965529502708
],
[
7.826697541418482,
1.6565142571021199,
1.793409370497292
],
[
10.765601355,
2.2785308925,
3.0155623499999997
]
] | [{"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
] | [
[
-0.40548082,
1.44579446,
1.28826214
],
[
1.44579446,
-6.93056837,
0.27265965
],
[
1.28826237,
0.2726597,
2.2557055
]
] | -15.300473 | -15.914473 | [
[
0,
0,
0
],
[
-0.00533445,
-0.00112903,
0.01981296
],
[
0.00533445,
0.00112903,
-0.01981296
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-0 | 0 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.81571912,
0.00561728,
0.00500522
],
[
6.2335499,
2.75625004,
0.00500522
],
[
1.30700434,
0.27662642,
4.02691906
]
] | agm004130320 | [
[
3.5890683400000003,
0.759623435,
1.009232375
],
[
12.39957849281267,
2.6243608410958497,
0.22771341402280879
],
[
7.827827207187329,
1.6567533489041504,
1.800761775977191
],
[
10.767205019999999,
2.278870305,
3.027697125
]
] | [{"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
] | [
[
2.7953775,
0.15974758,
0.77897358
],
[
0.15974758,
2.07441266,
0.16486913
],
[
0.77897372,
0.16486916,
3.97694206
]
] | -15.301278 | -15.915278 | [
[
0,
0,
0
],
[
0.00442041,
0.00093558,
0.01376929
],
[
-0.00442041,
-0.00093558,
-0.01376929
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-1 | 1 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82308376,
0.00752989,
0.01396032
],
[
6.24105792,
2.75748521,
0.01396032
],
[
1.31377929,
0.27806033,
4.03720264
]
] | agm004130320 | [
[
3.5944802425,
0.7607688575,
1.01628082
],
[
12.414525698596467,
2.627524398863227,
0.2483828883498344
],
[
7.838576466403533,
1.659028416136773,
1.812099391650166
],
[
10.7834407275,
2.2823065725,
3.0488424600000004
]
] | [{"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
] | [
[
0.25392964,
0.13211486,
-0.10400084
],
[
0.13211486,
-0.34232456,
-0.02201169
],
[
-0.10400099,
-0.02201173,
-0.4025793
]
] | -15.301624 | -15.915624 | [
[
0,
0,
0
],
[
0.00549201,
0.00116238,
0.0012902
],
[
-0.00549201,
-0.00116238,
-0.0012902
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-10 | 10 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82437562,
0.00816835,
0.01447715
],
[
6.24249767,
2.7574249,
0.01447715
],
[
1.3143628,
0.27818383,
4.03570393
]
] | agm004130320 | [
[
3.5953090225,
0.7609442700000001,
1.0161645575
],
[
12.417644132735331,
2.6281844195300685,
0.24994964019329263
],
[
7.839847202264666,
1.6592973704699319,
1.8113337748067075
],
[
10.7859270675,
2.2828328100000004,
3.0484936725000003
]
] | [{"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
] | [
[
0.40541955,
-0.01471098,
-0.0050575
],
[
-0.01471098,
0.47181243,
-0.00107042
],
[
-0.0050575,
-0.00107042,
0.27330656
]
] | -15.301632 | -15.915632 | [
[
0,
0,
0
],
[
0.00273745,
0.00057938,
-0.00032994
],
[
-0.00273745,
-0.00057938,
0.00032994
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-11 | 11 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82415442,
0.00805903,
0.01438866
],
[
6.24225115,
2.75743523,
0.01438866
],
[
1.31426289,
0.27816269,
4.03596055
]
] | agm004130320 | [
[
3.595167115,
0.7609142375,
1.0161844675
],
[
12.417110123253755,
2.6280713995966454,
0.24968137577340882
],
[
7.839629676746247,
1.6592513354033547,
1.8114648792265913
],
[
10.785501345,
2.2827427125,
3.0485534025000005
]
] | [{"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
] | [
[
0.41928954,
0.01849709,
-0.01807265
],
[
0.01849709,
0.33580941,
-0.00382506
],
[
-0.01807266,
-0.00382506,
0.14633796
]
] | -15.301633 | -15.915633 | [
[
0,
0,
0
],
[
0.00225735,
0.00047777,
-0.00125282
],
[
-0.00225735,
-0.00047777,
0.00125282
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-12 | 12 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82415442,
0.00805903,
0.01438866
],
[
6.24225115,
2.75743523,
0.01438866
],
[
1.31426289,
0.27816269,
4.03596055
]
] | agm004130320 | [
[
3.595167115,
0.7609142375,
1.0161844675
],
[
12.417110123253755,
2.6280713995966454,
0.24968137577340882
],
[
7.839629676746247,
1.6592513354033547,
1.8114648792265913
],
[
10.785501345,
2.2827427125,
3.0485534025000005
]
] | [{"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
] | [
[
0.36620564,
0.06973526,
0.04604132
],
[
0.06973526,
0.05147992,
0.00974461
],
[
0.04604135,
0.00974462,
0.12449132
]
] | -15.301633 | -15.915633 | [
[
0,
0,
0
],
[
0.00309165,
0.00065435,
-0.00064045
],
[
-0.00309165,
-0.00065435,
0.00064045
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-13 | 13 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82415442,
0.00805903,
0.01438866
],
[
6.24225115,
2.75743523,
0.01438866
],
[
1.31426289,
0.27816269,
4.03596055
]
] | agm004130320 | [
[
3.595167115,
0.7609142375,
1.0161844675
],
[
12.417110123253755,
2.6280713995966454,
0.24968137577340882
],
[
7.839629676746247,
1.6592513354033547,
1.8114648792265913
],
[
10.785501345,
2.2827427125,
3.0485534025000005
]
] | [{"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
] | [
[
0.4453215,
0.06602743,
0.06567697
],
[
0.06602743,
0.1473298,
0.01390048
],
[
0.06567696,
0.01390048,
0.25737773
]
] | -15.301633 | -15.915633 | [
[
0,
0,
0
],
[
0.00197696,
0.00041842,
-0.00020122
],
[
-0.00197696,
-0.00041842,
0.00020122
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-14 | 14 | 2 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.81579177,
0.00535822,
0.00477439
],
[
6.23351137,
2.75651632,
0.00477439
],
[
1.30687161,
0.27659833,
4.02663455
]
] | agm004130320 | [
[
3.5890436875,
0.7596182175,
1.0090458325
],
[
12.399615453839067,
2.624368662597114,
0.22721775240047526
],
[
7.827775061160935,
1.6567423124028853,
1.8004226925995246
],
[
10.767131062499999,
2.2788546524999997,
3.0271374974999996
]
] | [{"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
] | [
[
2.60419607,
0.20755094,
0.78475061
],
[
0.20755094,
1.66748752,
0.16609184
],
[
0.78475045,
0.1660918,
3.81815121
]
] | -15.30128 | -15.91528 | [
[
0,
0,
0
],
[
0.0046824,
0.00099103,
0.01206484
],
[
-0.0046824,
-0.00099103,
-0.01206484
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-2 | 2 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82513038,
0.00851265,
0.00990363
],
[
6.24332721,
2.75741591,
0.00990363
],
[
1.31181134,
0.27764382,
4.03849267
]
] | agm004130320 | [
[
3.5950672325000004,
0.7608930950000001,
1.0145749825
],
[
12.418096520518658,
2.6282801617835982,
0.23853363983640238
],
[
7.840495534481342,
1.6594345882164017,
1.8104235851635977
],
[
10.7852016975,
2.282679285,
3.0437249475
]
] | [{"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
] | [
[
-0.59243528,
-0.10900027,
0.19012135
],
[
-0.10900027,
-0.1005007,
0.04023903
],
[
0.19012104,
0.04023897,
-0.87706452
]
] | -15.301576 | -15.915576 | [
[
0,
0,
0
],
[
0.00208084,
0.00044041,
0.01351586
],
[
-0.00208084,
-0.00044041,
-0.01351586
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-3 | 3 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82389858,
0.00809657,
0.00922706
],
[
6.24203246,
2.75729725,
0.00922706
],
[
1.31115977,
0.27750591,
4.03692853
]
] | agm004130320 | [
[
3.5942727024999996,
0.7607249325000001,
1.0138456625
],
[
12.41565878159478,
2.627764218138749,
0.23704107200809668
],
[
7.83881766340522,
1.6590794668612516,
1.8091043729919032
],
[
10.7828181075,
2.2821747974999997,
3.0415369875
]
] | [{"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
] | [
[
-0.1162953,
-0.05096691,
0.29019241
],
[
-0.05096691,
0.11372603,
0.06141899
],
[
0.29019261,
0.06141903,
-0.17900552
]
] | -15.301583 | -15.915583 | [
[
0,
0,
0
],
[
0.0016572,
0.00035075,
0.01162477
],
[
-0.0016572,
-0.00035075,
-0.01162477
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-4 | 4 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82398449,
0.00812559,
0.00927425
],
[
6.24212276,
2.75730552,
0.00927425
],
[
1.31120521,
0.27751553,
4.03703762
]
] | agm004130320 | [
[
3.594328115,
0.7607366600000001,
1.01389653
],
[
12.415828826597778,
2.6278002037266583,
0.23714517405636482
],
[
7.838934653402221,
1.6591042262733422,
1.8091963859436353
],
[
10.782984345,
2.28220998,
3.0416895900000007
]
] | [{"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
] | [
[
-0.14304257,
-0.06568632,
0.26656617
],
[
-0.06568632,
0.15340968,
0.05641851
],
[
0.26656595,
0.05641847,
-0.25040409
]
] | -15.301583 | -15.915583 | [
[
0,
0,
0
],
[
0.00150063,
0.00031761,
0.01022693
],
[
-0.00150063,
-0.00031761,
-0.01022693
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-5 | 5 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82393954,
0.00811041,
0.00924956
],
[
6.24207551,
2.75730119,
0.00924956
],
[
1.31118143,
0.2775105,
4.03698054
]
] | agm004130320 | [
[
3.59429912,
0.760730525,
1.0138699150000001
],
[
12.415739805454502,
2.627781366469305,
0.2370906939840438
],
[
7.838873484545498,
1.6590912835306952,
1.8091482560159562
],
[
10.78289736,
2.282191575,
3.041609745
]
] | [{"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
] | [
[
-0.13033642,
-0.03863888,
0.32078828
],
[
-0.03863888,
0.04404664,
0.06789458
],
[
0.32078823,
0.06789457,
-0.14185706
]
] | -15.301583 | -15.915583 | [
[
0,
0,
0
],
[
0.00186567,
0.00039487,
0.01329928
],
[
-0.00186567,
-0.00039487,
-0.01329928
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-6 | 6 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82397074,
0.00812095,
0.0092667
],
[
6.24210831,
2.7573042,
0.0092667
],
[
1.31119794,
0.27751399,
4.03702017
]
] | agm004130320 | [
[
3.5943192474999996,
0.760734785,
1.0138883925
],
[
12.41580157780779,
2.6277944445083685,
0.2371285057299606
],
[
7.838915967192211,
1.6591002754916317,
1.8091816792700395
],
[
10.782957742499999,
2.2822043549999997,
3.0416651775
]
] | [{"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
] | [
[
-0.15831158,
-0.03260436,
0.32882529
],
[
-0.03260436,
-0.01116322,
0.06959561
],
[
0.32882541,
0.06959563,
-0.15273195
]
] | -15.301583 | -15.915583 | [
[
0,
0,
0
],
[
0.00170416,
0.00036068,
0.01458488
],
[
-0.00170416,
-0.00036068,
-0.01458488
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-7 | 7 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82398055,
0.00812426,
0.00927209
],
[
6.24211863,
2.75730514,
0.00927209
],
[
1.31120313,
0.27751509,
4.03703263
]
] | agm004130320 | [
[
3.5943255775000003,
0.7607361225000001,
1.0138942025
],
[
12.415821088670148,
2.627798564131996,
0.2371404176581774
],
[
7.838929246329853,
1.6591030808680045,
1.8091921673418223
],
[
10.7829767325,
2.2822083675000004,
3.0416826075
]
] | [{"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
] | [
[
-0.12812498,
-0.06280481,
0.27451963
],
[
-0.06280481,
0.15532255,
0.05810186
],
[
0.27451953,
0.05810184,
-0.22052585
]
] | -15.301583 | -15.915583 | [
[
0,
0,
0
],
[
0.00214512,
0.00045401,
0.01215929
],
[
-0.00214512,
-0.00045401,
-0.01215929
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-8 | 8 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.82375635,
0.00797567,
0.01044414
],
[
6.24185345,
2.75735016,
0.01044414
],
[
1.31184717,
0.2776514,
4.03707513
]
] | agm004130320 | [
[
3.5943642425,
0.7607443075,
1.0144908525
],
[
12.415496971522257,
2.627729971471824,
0.23995104055716449
],
[
7.838841313477744,
1.6590844735281765,
1.8099189444428356
],
[
10.7830927275,
2.2822329225,
3.0434725575
]
] | [{"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
] | [
[
0.02679998,
-0.01389839,
0.16329867
],
[
-0.01389839,
0.08952549,
0.03456203
],
[
0.16329873,
0.03456205,
-0.18949322
]
] | -15.301601 | -15.915601 | [
[
0,
0,
0
],
[
0.00278066,
0.00058852,
0.01013321
],
[
-0.00278066,
-0.00058852,
-0.01013321
],
[
0,
0,
0
]
] | pbe | true | 12 | agm004130320-pbe-9 | 9 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.925839,
0,
0
],
[
1.9464847,
3.40931212,
0
],
[
1.86653513,
1.08365975,
6.46087185
]
] | agm004130321 | [
[
5.8041441225,
3.3697289025000003,
4.8456538875
],
[
1.9347147075,
1.1232429675,
1.6152179625
],
[
5.848195676521282,
3.395304042891234,
0.24425532776824202
],
[
3.8935574384787186,
2.260494012108766,
2.9861805972317583
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
1.4639507,
-0.41619348,
0.82484349
],
[
-0.41619348,
1.93918688,
0.47888179
],
[
0.82484341,
0.47888175,
-2.0347827
]
] | -9.110856 | -9.644856 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01241405,
-0.00720726,
0.00508234
],
[
0.01241405,
0.00720726,
-0.00508234
]
] | pbe | true | 12 | agm004130321-pbe-0 | 0 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.92958019,
-0.0010636,
0.00210792
],
[
1.94741598,
3.41308843,
0.00210792
],
[
1.87148936,
1.08653605,
6.45365411
]
] | agm004130321 | [
[
5.811364147500001,
3.37392066,
4.8434024625
],
[
1.9371213825,
1.12464022,
1.6144674875
],
[
5.852380849399317,
3.397733841681823,
0.2483747524700357
],
[
3.898858085600682,
2.263571428318177,
2.9847760625299644
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.6897492,
-0.33032159,
0.63458911
],
[
-0.33032159,
1.06693139,
0.36842525
],
[
0.63458909,
0.36842524,
-1.90951443
]
] | -9.111246 | -9.645246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0093146,
-0.0054078,
0.00676178
],
[
0.0093146,
0.0054078,
-0.00676178
]
] | pbe | true | 12 | agm004130321-pbe-1 | 1 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93593736,
-0.00287091,
0.00568979
],
[
1.94899843,
3.41950527,
0.00568979
],
[
1.87990777,
1.09142355,
6.44138946
]
] | agm004130321 | [
[
5.82363267,
3.3810434325000003,
4.83957678
],
[
1.94121089,
1.1270144775,
1.61319226
],
[
5.8594915014191225,
3.4018620952609067,
0.255372447804109
],
[
3.9078660685808773,
2.2688012197390934,
2.9823916521958904
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.56858966,
-0.18426598,
0.2855434
],
[
-0.18426598,
-0.35818305,
0.16577877
],
[
0.28554341,
0.16577877,
-1.63713129
]
] | -9.111604 | -9.645604 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00433713,
-0.00251802,
0.00880838
],
[
0.00433713,
0.00251802,
-0.00880838
]
] | pbe | true | 12 | agm004130321-pbe-2 | 2 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93890101,
-0.00371346,
0.00735961
],
[
1.94973615,
3.42249673,
0.00735961
],
[
1.88383235,
1.09370205,
6.43567181
]
] | agm004130321 | [
[
5.8293521324999995,
3.3843639899999998,
4.8377932725
],
[
1.9431173775000001,
1.12812133,
1.6125977575
],
[
5.862806193079491,
3.4037865101889357,
0.25863426319942073
],
[
3.9120657219205093,
2.2712394198110646,
2.9812804718005794
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-1.06489057,
-0.11436564,
0.10932971
],
[
-0.11436564,
-0.93430061,
0.06347387
],
[
0.10932964,
0.06347383,
-1.40511592
]
] | -9.111638 | -9.645638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00181078,
-0.00105129,
0.01046599
],
[
0.00181078,
0.00105129,
-0.01046599
]
] | pbe | true | 12 | agm004130321-pbe-3 | 3 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93669429,
-0.00468973,
0.00883173
],
[
1.9477942,
3.4210644,
0.00883173
],
[
1.88493452,
1.09434194,
6.42347725
]
] | agm004130321 | [
[
5.8270672575,
3.3830374575,
4.8308555325
],
[
1.9423557525,
1.1276791525,
1.6102851775
],
[
5.858335576644504,
3.401190996714533,
0.26194534993829544
],
[
3.9108644183554966,
2.2705419782854674,
2.9762884650617045
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.14846506,
-0.0231713,
-0.04481839
],
[
-0.0231713,
0.17492353,
-0.02602034
],
[
-0.04481832,
-0.0260203,
0.21886959
]
] | -9.111747 | -9.645747 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00034088,
0.00019791,
-0.00092614
],
[
-0.00034088,
-0.00019791,
0.00092614
]
] | pbe | true | 12 | agm004130321-pbe-4 | 4 | 0 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93669429,
-0.00468973,
0.00883173
],
[
1.9477942,
3.4210644,
0.00883173
],
[
1.88493452,
1.09434194,
6.42347725
]
] | agm004130321 | [
[
5.8270672575,
3.3830374575,
4.8308555325
],
[
1.9423557525,
1.1276791525,
1.6102851775
],
[
5.858335576644504,
3.401190996714533,
0.26194534993829544
],
[
3.9108644183554966,
2.2705419782854674,
2.9762884650617045
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
0.10340409,
-0.07326643,
-0.05928176
],
[
-0.07326643,
0.18706437,
-0.03441738
],
[
-0.05928177,
-0.03441739,
0.31363977
]
] | -9.111627 | -9.645627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00795076,
0.004616,
0.00441258
],
[
-0.00795076,
-0.004616,
-0.00441258
]
] | pbe | true | 12 | agm004130321-pbe-5 | 5 | 1 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.9369592,
-0.00487829,
0.0086817
],
[
1.9477618,
3.42138796,
0.0086817
],
[
1.88476129,
1.09424137,
6.42469168
]
] | agm004130321 | [
[
5.8271117175,
3.38306328,
4.8315413099999995
],
[
1.9423705725,
1.12768776,
1.6105137699999998
],
[
5.858941223453154,
3.4015426297599833,
0.2619094219187512
],
[
3.910520921546846,
2.270342560240017,
2.9764815180812487
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.08005893,
-0.03127026,
-0.01573405
],
[
-0.03127026,
-0.04435255,
-0.00913476
],
[
-0.0157339,
-0.00913467,
0.08200032
]
] | -9.111638 | -9.645638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00714523,
0.00414833,
0.00364823
],
[
-0.00714523,
-0.00414833,
-0.00364823
]
] | pbe | true | 12 | agm004130321-pbe-6 | 6 | 1 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93735342,
-0.00515888,
0.00845843
],
[
1.94771359,
3.42186942,
0.00845843
],
[
1.88450352,
1.09409171,
6.42649881
]
] | agm004130321 | [
[
5.8271778975,
3.3831016875000004,
4.8325617525
],
[
1.9423926325,
1.1277005625,
1.6108539175
],
[
5.859842442137604,
3.402065838902073,
0.26185594232262155
],
[
3.910009832862396,
2.2700458260979275,
2.976768752677378
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.27778551,
0.04045303,
0.05906673
],
[
0.04045303,
-0.32397736,
0.03429255
],
[
0.05906674,
0.03429255,
-0.19681972
]
] | -9.111645 | -9.645645 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00490102,
0.0028454,
0.0035379
],
[
-0.00490102,
-0.0028454,
-0.0035379
]
] | pbe | true | 12 | agm004130321-pbe-7 | 7 | 1 |
[
"Br",
"Se",
"Zn"
] | 4 | A2BC | BrSeZn | Zn2 Se Br | 3 | [
1,
1,
1
] | 3 | [
[
3.93688349,
-0.00519209,
0.00849302
],
[
1.94745175,
3.42147779,
0.00849302
],
[
1.88432533,
1.09398826,
6.4266666
]
] | agm004130321 | [
[
5.826495427499999,
3.3827054699999994,
4.83273948
],
[
1.9421651425000002,
1.12756849,
1.61091316
],
[
5.859594934616549,
3.4019221485749047,
0.2622323432472896
],
[
3.9090705903834513,
2.2695005314250953,
2.9765800167527106
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Br",
"Se",
"Zn",
"Zn"
] | 2024-04-26 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
-0.08349396,
0.07330849,
0.09791488
],
[
0.07330849,
-0.16720226,
0.05684673
],
[
0.09791487,
0.05684672,
-0.10475896
]
] | -9.111654 | -9.645654 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00366737,
0.00212918,
0.00087486
],
[
-0.00366737,
-0.00212918,
-0.00087486
]
] | pbe | true | 12 | agm004130321-pbe-8 | 8 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.68380135,
0,
0
],
[
-1.10007172,
4.55278347,
0
],
[
0,
0,
2.88348322
]
] | agm004130322 | [
[
2.341900675,
0,
1.44174161
],
[
-0.55003586,
2.276391735,
1.44174161
],
[
0,
0,
0
],
[
1.7918648150000003,
2.276391735,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
2.43702742,
6.36522792,
0
],
[
6.36522792,
5.51303895,
0
],
[
0,
0,
8.64777104
]
] | -20.902561 | -22.130561 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-0 | 0 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.68908474,
0.01379958,
0
],
[
-1.08789904,
4.56116014,
0
],
[
0,
0,
2.89502506
]
] | agm004130322 | [
[
2.34454237,
0.00689979,
1.44751253
],
[
-0.54394952,
2.28058007,
1.44751253
],
[
0,
0,
0
],
[
1.8005928500000001,
2.28747986,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-4.19476457,
2.35127806,
0
],
[
2.35127806,
-3.05850385,
0
],
[
0,
0,
-2.56159108
]
] | -20.904068 | -22.132068 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-1 | 1 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.68857973,
0.01248055,
0
],
[
-1.08906257,
4.56035945,
0
],
[
0,
0,
2.89392183
]
] | agm004130322 | [
[
2.344289865,
0.006240275,
1.446960915
],
[
-0.544531285,
2.280179725,
1.446960915
],
[
0,
0,
0
],
[
1.7997585799999998,
2.28642,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-3.62089125,
2.74690856,
0
],
[
2.74690856,
-2.29344116,
0
],
[
0,
0,
-1.53652923
]
] | -20.904087 | -22.132087 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-2 | 2 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.68181565,
0.02090747,
0
],
[
-1.07928271,
4.5557638,
0
],
[
0,
0,
2.89402408
]
] | agm004130322 | [
[
2.340907825,
0.010453735,
1.44701204
],
[
-0.539641355,
2.2778819,
1.44701204
],
[
0,
0,
0
],
[
1.8012664699999998,
2.288335635,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.34358393,
1.60845409,
0
],
[
1.60845409,
-1.56629467,
0
],
[
0,
0,
-0.67245379
]
] | -20.904595 | -22.132595 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-3 | 3 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.66836801,
0.03766102,
0
],
[
-1.05983939,
4.54662717,
0
],
[
0,
0,
2.89422735
]
] | agm004130322 | [
[
2.334184005,
0.01883051,
1.447113675
],
[
-0.529919695,
2.273313585,
1.447113675
],
[
0,
0,
0
],
[
1.80426431,
2.292144095,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.17874995,
-0.50229226,
0
],
[
-0.50229226,
-0.06398398,
0
],
[
0,
0,
1.0537542
]
] | -20.904886 | -22.132886 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-4 | 4 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.67058279,
0.03490177,
0
],
[
-1.06304163,
4.54813194,
0
],
[
0,
0,
2.89419387
]
] | agm004130322 | [
[
2.335291395,
0.017450885,
1.447096935
],
[
-0.531520815,
2.27406597,
1.447096935
],
[
0,
0,
0
],
[
1.8037705800000001,
2.2915168550000002,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.11463242,
-0.21724981,
0
],
[
-0.21724981,
-0.2196189,
0
],
[
0,
0,
0.85710894
]
] | -20.904902 | -22.132902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-5 | 5 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.67121678,
0.03411192,
0
],
[
-1.0639583,
4.54856269,
0
],
[
0,
0,
2.89418429
]
] | agm004130322 | [
[
2.33560839,
0.01705596,
1.447092145
],
[
-0.53197915,
2.274281345,
1.447092145
],
[
0,
0,
0
],
[
1.80362924,
2.291337305,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.32261578,
-0.1015369,
0
],
[
-0.1015369,
-0.37168373,
0
],
[
0,
0,
0.67633655
]
] | -20.904902 | -22.132902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-6 | 6 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.67094657,
0.03444856,
0
],
[
-1.0635676,
4.5483791,
0
],
[
0,
0,
2.89418837
]
] | agm004130322 | [
[
2.335473285,
0.01722428,
1.447094185
],
[
-0.5317838,
2.27418955,
1.447094185
],
[
0,
0,
0
],
[
1.803689485,
2.29141383,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-25 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.19523768,
-0.1249705,
0
],
[
-0.1249705,
-0.25562997,
0
],
[
0,
0,
0.83306689
]
] | -20.904903 | -22.132903 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 65 | agm004130322-pbe-7 | 7 | 0 |
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