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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Hg",
"Ti"
] | 4 | A3B | HgTi3 | Ti3 Hg1 | 2 | [
1,
1,
1
] | 3 | [
[
4.03931612,
0,
0
],
[
0,
4.03931612,
0
],
[
-2.01965806,
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]
] | agm001280526 | [
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0,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hg",
"Ti",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
5.147539,
0,
0
],
[
0,
5.147539,
0
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[
0,
0,
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]
] | -24.130122 | [
0,
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0,
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.00047 | 4.75478 | pbe | true | 2942bf0edbbf78dcaa99441d32a55fe4_139_Ti3Hg1 |
[
"Ac",
"N",
"Sc"
] | 4 | A2BC | AcNSc2 | Ac1 Sc2 N1 | 3 | [
1,
1,
1
] | 3 | [
[
3.13760358,
0,
0
],
[
0,
3.13760358,
0
],
[
0,
0,
8.35517303
]
] | agm001145470 | [
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0,
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1.56880179,
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0
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sc",
"Sc",
"Ac",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
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0,
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0,
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] | -25.19876 | [
0.104,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0.246032 | 4.978409 | pbe | true | 6662cc55adbe11c422800e3ef3cc5e6a_123_Ac1Sc2N1 |
[
"Cl",
"Tl",
"Y"
] | 4 | A2BC | ClTl2Y | Y1 Tl2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.96203763,
0,
0
],
[
0,
3.73168472,
0.00621652
],
[
0,
1.86308861,
6.06073283
]
] | agm003980490 | [
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4.337924025359779
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[
0,
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1.607757092245203
],
[
0,
3.498868542570188,
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]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Cl",
"Tl",
"Tl",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.6058295,
0,
0
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[
0,
2.6796455,
0.08488439
],
[
0,
0.08488426,
2.534312
]
] | -15.482234 | [
0,
0,
0,
0
] | [
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0,
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[
0,
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],
[
0,
0.0010328,
0.00337613
],
[
0,
0.00199981,
-0.00179434
]
] | -0.000003 | 3.103701 | pbe | true | d31d3be3441b3f54368def19fd986deb_38_Y1Tl2Cl1 |
[
"Hg",
"Zn"
] | 4 | A3B | Hg3Zn | Zn1 Hg3 | 2 | [
1,
1,
1
] | 3 | [
[
3.88443716,
0,
0
],
[
0,
3.44841725,
0
],
[
0,
0,
7.57079147
]
] | agm001828527 | [
[
0,
0,
7.524188933151012
],
[
0,
1.724208625,
3.5359417143354905
],
[
1.94221858,
1.724208625,
1.1564125806435872
],
[
1.94221858,
0,
5.4486343449394194
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
5.3155074,
0,
0
],
[
0,
5.507166,
0
],
[
0,
0,
4.9869432
]
] | -1.836759 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00416615
],
[
0,
0,
-0.0041368
],
[
0,
0,
-0.00377767
],
[
0,
0,
0.00374832
]
] | 0 | 0.964251 | pbe | true | 1bd7583fe79e38356335060a971d7e20_25_Zn1Hg3 |
[
"I",
"Pd"
] | 4 | A3B | I3Pd | Pd1 I3 | 2 | [
1,
1,
1
] | 3 | [
[
3.80603809,
0,
0
],
[
0,
9.3830422,
0
],
[
-1.90301904,
-4.6915211,
4.82374603
]
] | agm001282968 | [
[
-0.0000018998827965048664,
4.0379772917329015,
3.025693250193691
],
[
4.999999969612645e-9,
-1.0194142393503043,
4.82374603
],
[
1.9030209498827966,
-0.6535531913092979,
1.7980527798063088
],
[
1.90301905,
3.890345256401477,
4.82374603
]
] | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"I",
"I",
"I",
"Pd"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
0.71285313,
0,
0
],
[
0,
0.6722207,
0
],
[
0,
0,
0.7486833
]
] | -9.869385 | [
0,
0,
0,
0
] | [
[
0,
0.0002419,
0.00244857
],
[
0,
-0.00216985,
0
],
[
0,
0.0002419,
-0.00244857
],
[
0,
0.00168604,
0
]
] | 0 | 5.206317 | pbe | true | c70540816b0400e19690b24a8e7016df_44_Pd1I3 |
[
"Cl",
"Tl",
"Zr"
] | 3 | ABC | ClTlZr | Zr1 Tl1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
8.98260946,
0.00547427,
-0.00328796
],
[
8.02798902,
3.228176,
-0.00806227
],
[
0.95462083,
-1.51818376,
2.84270115
]
] | agm003856494 | [
[
1.5670823592905334,
-1.3369231977103784,
2.733832247029862
],
[
5.899302395378898,
-0.05478448017594547,
1.9637527886505928
],
[
11.45345538533057,
1.5889904278863238,
0.9764670343195452
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Cl",
"Tl",
"Zr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.055951,
-0.09813335,
0.05894121
],
[
-0.09813335,
2.2245913,
-0.20549268
],
[
0.05894121,
-0.20549268,
2.0058815
]
] | -14.244348 | [
0,
0,
0
] | [
[
0.01250331,
0.00370041,
-0.00222254
],
[
-0.00408934,
-0.00121026,
0.00072691
],
[
-0.00841397,
-0.00249015,
0.00149564
]
] | -0 | 1.215092 | pbe | true | 725d60ded55c37cf8b1570f435f6a0b0_42_Zr1Tl1Cl1 |
[
"Ir",
"Tl"
] | 5 | A4B | Ir4Tl | Tl1 Ir4 | 2 | [
1,
1,
1
] | 3 | [
[
-1.86751538,
1.86751538,
6.30737143
],
[
1.86751538,
-1.86751538,
6.30737143
],
[
1.86751538,
1.86751538,
-6.30737143
]
] | agm005418918 | [
[
0,
0,
0
],
[
1.1102230246251565e-16,
1.86751538,
3.153685715
],
[
1.86751538,
0,
3.153685715
],
[
-3.06906401992137e-17,
3.06906401992137e-17,
7.58937255172922
],
[
3.804501397584943e-17,
-3.804501397584943e-17,
5.025370308270779
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Tl",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
7.062641,
0,
0
],
[
0,
7.062641,
0
],
[
0,
0,
7.151784
]
] | -35.395399 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00899341
],
[
0,
0,
0.00899341
]
] | 0.00002 | 4.153873 | pbe | true | e4bd055b94da4b964dedf3b90d382f30_139_Tl1Ir4 |
[
"Ir",
"Zr"
] | 4 | AB | IrZr | Ir1 Zr1 | 2 | [
1,
1,
1
] | 3 | [
[
4.090162619,
0,
0
],
[
-2.04508131,
3.542184734,
0
],
[
0,
0,
5.587782072
]
] | oqmd-5362988 | [
[
0,
0,
0
],
[
0,
0,
2.7938899999999975
],
[
2.0450799999999996,
1.1807300000000014,
1.3969499999999977
],
[
5.476503326890342e-18,
2.3614599999999992,
4.190840000000001
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Ir",
"Ir",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
11.36295733,
0,
0
],
[
0,
11.36295733,
0
],
[
0,
0,
-0.55559322
]
] | -37.7737 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002429 | null | pbe | true | 467fd57bcead9eed0afe98d9894102b0_194_Zr2Ir2 |
[
"K",
"Se"
] | 4 | AB | KSe | K2 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
4.85502355,
-1.0700855,
0
],
[
-1.24269959,
5.81005661,
0
],
[
0,
0,
17.29914578
]
] | agm2000122154 | [
[
3.062520223347517,
-0.1969882902665353,
7.50049910147864
],
[
3.704476391330952,
2.7132105223758773,
9.799644839232865
],
[
1.0825851284722714,
2.3746998271669546,
7.583307344464176
],
[
0.8294661075803673,
1.2123766433956888,
9.71484010183286
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.31001052,
-0.02378726,
0.01454016
],
[
-0.02378722,
0.2978889,
0.01164753
],
[
0.01454002,
0.01164735,
-0.0608728
]
] | -12.565317 | [
0,
0,
0,
0
] | [
[
-0.00408876,
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[
0.00379273,
0.00123165,
0.00034813
],
[
0.00225532,
-0.0014659,
0.00355352
],
[
-0.00195928,
0.0004289,
-0.00209652
]
] | 0 | 0 | pbe | true | 72ae2858f7b7337e05a4ee8619fe8523_2_K2Se2 |
[
"K",
"Tl"
] | 4 | AB | KTl | K2 Tl2 | 2 | [
1,
1,
1
] | 3 | [
[
3.35915919,
0,
0
],
[
0,
13.53999331,
0
],
[
0,
0,
15
]
] | agm2000030062 | [
[
0,
1.521234360970539,
7.5
],
[
1.679579595,
8.29123101597054,
7.5
],
[
0,
5.026868883665181,
7.5
],
[
1.679579595,
11.79686553866518,
7.5
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"Tl",
"Tl",
"K",
"K"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-1.6667961,
0,
0
],
[
0,
1.8028214,
0
],
[
0,
0,
-0.09572982
]
] | -5.326279 | [
0,
0,
0,
0
] | [
[
0,
0.00038519,
0
],
[
0,
0.00038519,
0
],
[
0,
-0.00038519,
0
],
[
0,
-0.00038519,
0
]
] | -0.000001 | 3.358829 | pbe | true | 3ceff1eb56edbd32d785b7088fb29af5_38_K2Tl2 |
[
"La",
"Sc"
] | 4 | A3B | La3Sc | La3 Sc1 | 2 | [
1,
1,
1
] | 3 | [
[
5.77170258,
0,
0
],
[
2.88585129,
4.99844106,
0
],
[
2.88585129,
1.66614702,
4.71257542
]
] | agm004404079 | [
[
0,
0,
0
],
[
5.77170258,
3.33229404,
2.35628771
],
[
2.88585129,
1.66614702,
1.178143855
],
[
8.657553870000001,
4.99844106,
3.534431565
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"La",
"La",
"La",
"Sc"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
2.4797912,
0,
0
],
[
0,
2.4797912,
0
],
[
0,
0,
2.4797912
]
] | -20.543568 | [
0.001,
0.001,
0.001,
0.002
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.007187 | 9.962822 | pbe | true | 2d49b18ed2abd5a53a000da5b1a2b965_225_La3Sc1 |
[
"Mo",
"Sb",
"Se"
] | 4 | A2BC | Mo2SbSe | Sb1 Mo2 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
3.12208099,
0,
0
],
[
0,
3.12207527,
0
],
[
0,
0,
8.41793361
]
] | agm004265750 | [
[
0,
0,
0.028318265381384402
],
[
1.561040495,
1.561037635,
1.7852160977561857
],
[
0,
0,
3.7093197663230972
],
[
1.561040495,
1.561037635,
7.104046285539333
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Mo",
"Mo",
"Sb",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.0547037,
0,
0
],
[
0,
4.054689,
0
],
[
0,
0,
3.9743197
]
] | -29.163295 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
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[
0,
0,
0.0011497
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[
0,
0,
-0.00100806
]
] | -0.000034 | 3.219362 | pbe | true | 6b92cf37f06bfd7242b520bef0c1474a_99_Sb1Mo2Se1 |
[
"La",
"Se"
] | 3 | A2B | LaSe2 | La1 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
5.57272423,
-0.00244417,
0
],
[
2.66902947,
4.89198763,
0
],
[
-4.12087741,
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]
] | agm003866023 | [
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"La",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
1.4178368,
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[
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[
-3e-7,
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]
] | -16.331536 | [
0,
0,
0
] | [
[
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[
-0.00186329,
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0
],
[
0.00186329,
0.00110543,
0
]
] | 0.000003 | 2.291543 | pbe | true | c06294d2d994d0c21454193bd30a8741_139_La1Se2 |
[
"Pr",
"S",
"Th",
"U"
] | 32 | A5BCD | PrS5ThU | Pr4 S20 Th4 U4 | 4 | [
1,
1,
1
] | 3 | [
[
0,
0,
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[
0,
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0
],
[
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] | mp-1219855 | [
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
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"U",
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"S",
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2019-01-12 20:47:41 | [
0.125,
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0,
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0
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[
0,
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[
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[
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[
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[
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[
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[
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[
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[
0.01235651,
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],
[
-0.01235651,
0.00710414,
0.00062481
],
[
-0.01235651,
-0.00710414,
-0.00062481
]
] | 9.085 | 7.447011 | pbe | true | 7c973442f97b47bfedced5508f3131ee_19_Pr4Th4U4S20 |
[
"Mo",
"Sc",
"Sr"
] | 4 | A2BC | MoSc2Sr | Sr1 Sc2 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
1.96112502,
0,
10.69845237
],
[
-0.98056251,
1.69838409,
10.69845237
],
[
-0.98056251,
-1.69838409,
10.69845237
]
] | agm002783049 | [
[
-4.8064221853206845e-17,
3.734468207721875e-18,
28.67387585688126
],
[
6.16110906802696e-18,
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3.421481253118738
],
[
0,
0,
0
],
[
0,
0,
16.047678555
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sc",
"Sc",
"Sr",
"Mo"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.7591689,
0,
0
],
[
0,
3.7591689,
0
],
[
0,
0,
4.2586493
]
] | -23.310696 | [
0,
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
0.00200626
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 | 3.763469 | pbe | true | cec044850d3d9bf445e188cf6ca4fa38_166_Sr1Sc2Mo1 |
[
"Pr",
"Sb",
"Te",
"Tl"
] | 12 | A3BCD | PrSbTe3Tl | Pr1 Sb1 Te3 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
2.295034728,
-7.981119315,
0
],
[
2.295034728,
7.981119315,
0
],
[
0,
0,
11.393509451
]
] | oqmd-4922260 | [
[
0,
0,
0
],
[
0,
0,
5.696750000000004
],
[
2.295029999999999,
0.6132600000000036,
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[
2.295029999999999,
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[
2.2950300000000015,
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0.4256500000000005
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[
2.295029999999999,
6.228289999999997,
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[
2.2950300000000015,
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[
2.2950300000000015,
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[
2.2950299999999992,
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[
2.2950300000000015,
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[
2.295029999999999,
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2.848380000000004
],
[
2.295029999999999,
4.245660000000003,
8.545129999999997
]
] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Pr",
"Pr",
"Sb",
"Sb",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
[
4.05453793,
0,
0
],
[
0,
3.46319047,
0
],
[
0,
0,
4.28271099
]
] | -47.8507 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
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0
],
[
0,
0.041264,
0
],
[
0,
0.013274,
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[
0,
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0
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[
0,
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[
0,
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[
0,
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[
0,
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0.007169
],
[
0,
0.046019,
0
],
[
0,
-0.046019,
0
]
] | 0.007522 | null | pbe | true | de926027897336a8814e9fd9fa1db04e_63_Pr2Tl2Sb2Te6 |
[
"Cl",
"W",
"Zr"
] | 4 | A2BC | Cl2WZr | Zr1 W1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.22654959,
0,
0
],
[
0,
3.9797416,
-0.22914094
],
[
0,
2.29249761,
7.36065487
]
] | agm003813234 | [
[
1.613274795,
4.57566316791075,
5.15933017571767
],
[
0,
2.4356589113604254,
4.068474720590151
],
[
0,
2.3584182058989094,
6.629722673931056
],
[
1.613274795,
2.3311162652746997,
2.2003983373914027
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Zr",
"W",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.9017307,
0,
0
],
[
0,
0.8031253,
-0.1508493
],
[
0,
-0.15084922,
0.8696448
]
] | -26.379758 | [
0,
0,
0,
0
] | [
[
0,
0.00299408,
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],
[
0,
-0.00203092,
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],
[
0,
0.00000547,
-0.00460722
],
[
0,
-0.00096863,
0.00671121
]
] | 0 | 0.35794 | pbe | true | 1c927816a5d75218a38a41cc751c2224_6_Zr1W1Cl2 |
[
"Mo",
"Sc",
"Tc"
] | 3 | ABC | MoScTc | Sc1 Tc1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
2.98974904,
0,
0
],
[
-1.49487452,
2.58919862,
0
],
[
0,
0,
6.64371082
]
] | agm003823298 | [
[
0,
0,
6.493084209666311
],
[
1.4948745349487453,
0.8630661980360045,
2.251734638017845
],
[
-1.4948745252811808e-8,
1.7261324219639953,
4.542602858752953
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Mo",
"Sc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.7670774,
0,
0
],
[
0,
6.7670774,
0
],
[
0,
0,
7.4455543
]
] | -27.035752 | [
0,
0,
0
] | [
[
0,
0,
0.01963174
],
[
0,
0,
0.0014086
],
[
0,
0,
-0.02104035
]
] | -0.000023 | 2.782575 | pbe | true | b7fa5001710b29131a2dbe296476f53b_156_Sc1Tc1Mo1 |
[
"Li",
"P"
] | 4 | AB | LiP | Li2 P2 | 2 | [
1,
1,
1
] | 3 | [
[
6.01171707,
0.02598099,
-0.00156697
],
[
5.3958774,
2.65064601,
-0.00156697
],
[
-1.4748046,
-0.34604156,
3.93263987
]
] | agm003783237 | [
[
9.621926756010149,
2.257645907732602,
3.8187011725075566
],
[
2.7940605814898505,
0.6555858922673976,
1.0931812399924434
],
[
7.2324452011744995,
1.696988630786906,
2.8490224365121692
],
[
5.183542136325501,
1.2162431692130937,
2.0628599759878306
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Li",
"Li",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.1521327,
0.07889436,
0.08120688
],
[
0.07889436,
-0.16559803,
0.01905402
],
[
0.08120687,
0.01905402,
0.11092177
]
] | -16.100909 | [
0,
0,
0,
0
] | [
[
0.0077755,
0.00182441,
0.00747781
],
[
-0.0077755,
-0.00182441,
-0.00747781
],
[
-0.00214323,
-0.00050288,
0.00204876
],
[
0.00214323,
0.00050288,
-0.00204876
]
] | -0 | 1.543119 | pbe | true | 878bb708080f9afa8b891906af2b009c_12_Li2P2 |
[
"H",
"K",
"Te"
] | 5 | A3BC | HK3Te | K3 Te1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
6.5842572,
0,
0
],
[
0,
6.5842572,
0
],
[
0,
0,
6.5842572
]
] | agm002487123 | [
[
3.2921286,
3.2921286,
3.2921286
],
[
0,
3.2921286,
0
],
[
0,
0,
3.2921286
],
[
3.2921286,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"H",
"K",
"K",
"K",
"Te"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.1844232,
0,
0
],
[
0,
1.1844232,
0
],
[
0,
0,
1.1844232
]
] | -11.557899 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00001 | 0 | pbe | true | 8182db9fa2e391c56cbc6f868a5f3685_221_K3Te1H1 |
[
"H",
"La",
"Tc"
] | 5 | A3BC | HLaTc3 | La1 Tc3 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.7886492,
0,
0
],
[
0,
4.7886492,
0
],
[
0,
0,
4.7886492
]
] | agm002493074 | [
[
2.3943246,
2.3943246,
2.3943246
],
[
0,
2.3943246,
0
],
[
0,
0,
2.3943246
],
[
2.3943246,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"H",
"Tc",
"Tc",
"Tc",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
6.9547715,
0,
0
],
[
0,
6.9547715,
0
],
[
0,
0,
6.9547715
]
] | -25.398594 | [
0.241,
1.183,
1.314,
1.073,
-0.027
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.331688 | 5.58344 | pbe | true | 4fdbbe00e4f20c63ccf171947abe6803_221_La1Tc3H1 |
[
"Pt",
"Pu",
"Ru",
"Si"
] | 5 | A2BCD | PtPuRuSi2 | Pu1 Si2 Ru1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.06925989,
0,
0
],
[
0,
4.06925989,
0
],
[
-2.03462994,
-2.03462994,
5.10152192
]
] | agm005017728 | [
[
0,
0,
0
],
[
2.0346299258540315,
2.0346299258540315,
1.224703032566323
],
[
2.414596828422447e-8,
2.414596828422447e-8,
3.876818887433677
],
[
2.0346299475,
2.4999999848063226e-9,
2.55076096
],
[
2.4999999848063226e-9,
2.0346299475,
2.55076096
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Pu",
"Si",
"Si",
"Ru",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
6.410697,
0,
0
],
[
0,
6.410697,
0
],
[
0,
0,
5.8950176
]
] | -44.654274 | [
5.115,
-0.011,
-0.011,
-0.057,
0.002
] | [
[
0,
0,
0
],
[
0,
0,
0.00724314
],
[
0,
0,
-0.00724314
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.324701 | 10.066928 | pbe | true | c9c29f8c97beb2dad8abceae2ca33a2a_119_Pu1Si2Ru1Pt1 |
[
"Ac",
"Be",
"Ga"
] | 4 | A2BC | Ac2BeGa | Ac2 Be1 Ga1 | 3 | [
1,
1,
1
] | 3 | [
[
3.83990012,
0,
0
],
[
0,
5.44716942,
0
],
[
0,
0,
5.44716942
]
] | agm001198851 | [
[
1.91995006,
2.72358471,
2.72358471
],
[
0,
0,
2.72358471
],
[
0,
2.72358471,
0
],
[
1.91995006,
0,
0
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Be",
"Ac",
"Ac",
"Ga"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.8710981,
0,
0
],
[
0,
1.0457615,
0
],
[
0,
0,
1.0457615
]
] | -15.076284 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000059 | 3.901781 | pbe | true | 217001be58aa187e280d0ab211b5aa12_123_Ac2Be1Ga1 |
[
"Ac",
"Dy",
"Fe"
] | 3 | ABC | AcDyFe | Ac1 Dy1 Fe1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.511166,
3.511166
],
[
3.511166,
0,
3.511166
],
[
3.511166,
3.511166,
0
]
] | oqmd-4214820 | [
[
1.7555800000000024,
1.7555800000000024,
1.7555800000000024
],
[
0,
0,
0
],
[
5.266749999999998,
5.266749999999998,
5.266749999999998
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Ac",
"Dy",
"Fe"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-1.58011,
0,
0
],
[
0,
-1.58011,
0
],
[
0,
0,
-1.58011
]
] | -14.0263 | [
-0.172,
-0.511,
2.424
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.61606 | null | pbe | true | 33e1dd7a344e754f91efb75d2a47c493_216_Ac1Dy1Fe1 |
[
"Ac",
"Gd",
"Rh"
] | 3 | ABC | AcGdRh | Ac1 Gd1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
6.51742058,
0,
0
],
[
0,
4.19992452,
0
],
[
0,
-2.09996226,
3.63724133
]
] | agm001273638 | [
[
4.9252399547236445,
2.0999622809996223,
1.2124137645425288
],
[
1.4954136142600403,
-2.099962278079234e-8,
2.424827565457471
],
[
0.09676694584210939,
0,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ac",
"Gd",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.8890543,
0,
0
],
[
0,
2.9764142,
0
],
[
0,
0,
2.9764142
]
] | -27.068708 | [
0.018,
7.075,
0.001
] | [
[
0.0040245,
0,
0
],
[
-0.00606967,
0,
0
],
[
0.00204517,
0,
0
]
] | 7.353975 | 3.760765 | pbe | true | fb12c0c9215e336ac03a79559bfec187_156_Ac1Gd1Rh1 |
[
"Ac",
"Gd",
"Ta"
] | 3 | ABC | AcGdTa | Ac1 Gd1 Ta1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.688780359,
3.688780359
],
[
3.688780359,
0,
3.688780359
],
[
3.688780359,
3.688780359,
0
]
] | oqmd-5732441 | [
[
0,
0,
0
],
[
3.68878,
3.68878,
3.68878
],
[
1.84439,
1.84439,
1.84439
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Ac",
"Gd",
"Ta"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.33913424,
0,
0
],
[
0,
2.33913424,
0
],
[
0,
0,
2.33913424
]
] | -17.8628 | [
0.079,
0.253,
0.867
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.66023 | null | pbe | true | c984ccaede9b181d85739746b52fa9c1_216_Ac1Gd1Ta1 |
[
"Pt",
"Rb",
"S",
"Zr"
] | 12 | A3BCD | PtRbS3Zr | Pt1 Rb1 S3 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
1.838247131,
-7.657675298,
0
],
[
1.838247131,
7.657675298,
0
],
[
0,
0,
9.94527258
]
] | oqmd-4865493 | [
[
1.8382500000000015,
0.45767,
2.4863199999999988
],
[
1.8382500000000015,
-0.4576699999999996,
7.458950000000004
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[
1.8382499999999995,
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2.4863199999999988
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[
1.8382499999999995,
3.826920000000003,
7.458950000000004
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[
1.8382500000000015,
1.8331299999999993,
0.4695999999999996
],
[
1.83825,
6.640409999999998,
2.4863199999999988
],
[
1.8382500000000015,
1.8331299999999993,
4.503039999999996
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[
1.8382500000000015,
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5.442229999999996
],
[
1.83825,
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7.458950000000004
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[
1.8382500000000015,
-1.8331299999999997,
9.475680000000002
],
[
0,
0,
0
],
[
0,
0,
4.9726399999999975
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Pt",
"Pt",
"Rb",
"Rb",
"S",
"S",
"S",
"S",
"S",
"S",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
[
3.30726297,
0,
0
],
[
0,
3.76344576,
0
],
[
0,
0,
2.83588259
]
] | -69.251 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
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0
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[
0,
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0
],
[
0,
0.031397,
0
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[
0,
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0.001859
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[
0,
0.012475,
0
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[
0,
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[
0,
0.042658,
0.001859
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[
0,
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0
],
[
0,
0.042658,
-0.001859
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.005626 | null | pbe | true | 43a81b4f366bf0996997e9a04b6064ef_63_Rb2Zr2Pt2S6 |
[
"H",
"Li",
"Tb"
] | 14 | A3B3C | H3LiTb3 | Li2 Tb6 H6 | 3 | [
1,
1,
1
] | 3 | [
[
6.357323,
0,
0
],
[
0,
6.357323,
0
],
[
0,
0,
6.357323
]
] | agm005401436 | [
[
1.58933075,
0,
3.1786615
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[
0,
3.1786615,
1.58933075
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[
3.1786615,
4.76799225,
0
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[
4.76799225,
0,
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[
0,
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[
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[
0,
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[
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[
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[
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[
3.1786615,
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[
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[
3.1786615,
3.1786615,
3.1786615
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[
0,
0,
0
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"H",
"H",
"H",
"H",
"H",
"H",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
] | [
[
3.6993759,
0,
0
],
[
0,
3.6993759,
0
],
[
0,
0,
3.6993759
]
] | -54.90544 | [
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-0.001,
-0.001,
-0.001,
-0.001,
0.494,
0.494,
0.494,
0.494,
0.494,
0.494,
0.062,
0.062
] | [
[
0,
0,
0
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[
0,
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0
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[
0,
0,
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],
[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.716034 | 8.927164 | pbe | true | 70ffe48464ce86865d8510c0140d82b0_223_Li2Tb6H6 |
[
"Co",
"Gd",
"Pm"
] | 4 | A2BC | CoGd2Pm | Pm1 Gd2 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
3.64238424,
0,
0
],
[
1.82119212,
3.15439728,
0
],
[
1.82119212,
1.05146576,
10.2869037
]
] | agm001971784 | [
[
1.82119394119212,
1.05146681146576,
6.773608735470854
],
[
5.4635745388078805,
3.15439622853424,
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[
3.64238424,
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[
0,
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0
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Gd",
"Gd",
"Co",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0,
0
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[
0,
1.9201499,
0
],
[
0,
0,
1.9148005
]
] | -39.509538 | [
7.123,
7.123,
-0.123,
0.215
] | [
[
0,
0,
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[
0,
0,
-0.01324005
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 15.018751 | 4.770229 | pbe | true | 1891e9391e177efd4c36064c665ef612_166_Pm1Gd2Co1 |
[
"Pt",
"Rb",
"Sm",
"Te"
] | 12 | A3BCD | PtRbSmTe3 | Pt1 Rb1 Sm1 Te3 | 4 | [
1,
1,
1
] | 3 | [
[
2.159451152,
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0
],
[
2.159451152,
8.993972785,
0
],
[
0,
0,
10.695517058
]
] | oqmd-7482060 | [
[
2.1594499999999996,
8.869149999999998,
2.67388
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[
2.15945,
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8.02164
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[
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[
2.15945,
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[
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[
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[
2.15945,
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[
2.15945,
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8.02164
],
[
2.15945,
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9.79712
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] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Pt",
"Pt",
"Rb",
"Rb",
"Sm",
"Sm",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
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0
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[
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0
],
[
0,
0,
4.09808622
]
] | -53.6925 | [
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0,
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[
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[
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[
0,
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0
],
[
0,
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]
] | -0.005503 | null | pbe | true | f0a8fcda932f279495ab59d2b46ba56b_63_Rb2Sm2Te6Pt2 |
[
"Ac",
"Gd",
"Tl"
] | 3 | ABC | AcGdTl | Ac1 Gd1 Tl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.47124196,
0,
0
],
[
2.73562098,
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0
],
[
2.73562098,
1.57941151,
4.46725035
]
] | agm001240232 | [
[
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2.233625175
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[
0,
0,
0
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[
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Ac",
"Gd",
"Tl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
0,
2.2510545,
0
],
[
0,
0,
2.2510545
]
] | -20.741929 | [
0.142,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 8.225671 | 4.905667 | pbe | true | 30242c729e967a4275945d511b399328_216_Ac1Gd1Tl1 |
[
"Co",
"Hf",
"Ti"
] | 11 | A4B4C3 | Co4Hf3Ti4 | Hf3 Ti4 Co4 | 3 | [
1,
1,
1
] | 3 | [
[
4.05352905,
0,
0
],
[
0,
6.51888711,
0
],
[
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]
] | agm003377203 | [
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[
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[
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[
2.026764525,
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0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hf",
"Hf",
"Hf",
"Ti",
"Ti",
"Ti",
"Ti",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.2727272727272727,
0.36363636363636365
] | [
[
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0,
0
],
[
0,
2.9940143,
0
],
[
0,
0,
2.7155066
]
] | -92.640734 | [
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0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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[
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[
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[
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[
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[
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[
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[
0,
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0.00482444
],
[
0,
-0.00607914,
0
],
[
0,
0.00607914,
0
]
] | -0.000003 | 10.990576 | pbe | true | 3239ec2b1bab86de06fb768001c7a137_71_Hf3Ti4Co4 |
[
"H",
"Li",
"Ti"
] | 5 | A3BC | H3LiTi | Li1 Ti1 H3 | 3 | [
1,
1,
1
] | 3 | [
[
3.23085576,
0,
0
],
[
0,
3.23085576,
0
],
[
0,
0,
3.23085576
]
] | agm002491981 | [
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0
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[
0,
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[
1.61542788,
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0
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[
0,
0,
0
],
[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"H",
"H",
"H",
"Li",
"Ti"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
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[
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[
0,
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[
0,
0,
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] | -20.105973 | [
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0.007,
0.421
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.505726 | 3.065344 | pbe | true | 37a9e96101304f4ab47f41b7815a269b_221_Li1Ti1H3 |
[
"Ac",
"Lu",
"Os"
] | 3 | ABC | AcLuOs | Ac1 Lu1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.436632451,
3.436632451
],
[
3.436632451,
0,
3.436632451
],
[
3.436632451,
3.436632451,
0
]
] | oqmd-6962095 | [
[
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1.7183200000000003,
1.7183200000000003
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[
0,
0,
0
],
[
5.154950000000001,
5.154950000000001,
5.154950000000001
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Ac",
"Lu",
"Os"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
5.54577822,
0
],
[
0,
0,
5.54577822
]
] | -17.688 | [
0,
0,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001268 | null | pbe | true | d7fabc5624c246520f59089b74e5e483_216_Ac1Lu1Os1 |
[
"Co",
"Hg",
"P"
] | 4 | A2BC | CoHgP2 | Co1 Hg1 P2 | 3 | [
1,
1,
1
] | 3 | [
[
2.69109433,
0,
0
],
[
0,
3.41796306,
0
],
[
0,
0,
7.60556671
]
] | agm003811035 | [
[
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[
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],
[
0,
0,
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],
[
1.345547165,
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]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Co",
"Hg",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.568483,
0,
0
],
[
0,
3.07783,
0
],
[
0,
0,
2.8327646
]
] | -17.584676 | [
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0,
0,
0
] | [
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[
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],
[
0,
0,
0.00039403
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[
0,
0,
-0.00088961
]
] | 0.000113 | 1.93483 | pbe | true | ece519c655ba11b4faab00755a751844_25_Co1Hg1P2 |
[
"Cl",
"F",
"Na"
] | 5 | A2B2C | Cl2FNa2 | Na2 Cl2 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.02029306,
0,
0
],
[
0,
4.02029306,
0
],
[
2.01014653,
2.01014653,
7.07307384
]
] | agm002920718 | [
[
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[
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5.516311365576043
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[
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[
4.02029306,
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3.53653692
],
[
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Na",
"Na",
"F",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
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0,
0
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[
0,
-1.471008,
0
],
[
0,
0,
1.6269274
]
] | -14.555512 | [
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0,
0
] | [
[
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[
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 2.352146 | pbe | true | b61f1dfbf1e861fe0761bb713a24ef09_139_Na2Cl2F1 |
[
"Pt",
"Sc",
"Sr",
"Zr"
] | 5 | A2BCD | Pt2ScSrZr | Sr1 Zr1 Sc1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
4.62141009,
0,
0
],
[
0,
4.62141009,
0
],
[
-2.31070505,
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5.600653
]
] | agm005018107 | [
[
0,
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[
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[
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[
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4.2421332373619105
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Zr",
"Sc",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
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0,
0
],
[
0,
3.562396,
0
],
[
0,
0,
3.859828
]
] | -33.177539 | [
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0,
0,
0,
0
] | [
[
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[
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[
0,
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0
],
[
0,
0,
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],
[
0,
0,
0.001345
]
] | -0.000014 | 4.822374 | pbe | true | 0fc6870ae97bf461ee6111f22935978b_119_Sr1Zr1Sc1Pt2 |
[
"Er",
"In",
"Tb"
] | 10 | A2B2C | Er2In2Tb | Tb2 Er4 In4 | 3 | [
1,
1,
1
] | 3 | [
[
5.31758956,
0,
0
],
[
0,
6.48716002,
0
],
[
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0,
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] | agm003389507 | [
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[
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[
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[
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3.4019498963029617
],
[
2.6587948065879474,
0.4382965983148742,
1.6503141920108368
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Tb",
"Tb",
"Er",
"Er",
"Er",
"Er",
"In",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
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0,
0
],
[
0,
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0
],
[
0,
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2.0327091
]
] | -41.644022 | [
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0,
0,
0,
0,
0,
0
] | [
[
0,
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0.00015146
],
[
0,
-0.00045198,
-0.00015146
],
[
0,
0.00205335,
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],
[
0,
-0.00121528,
0.00053343
],
[
0,
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],
[
0,
0.00205335,
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],
[
0,
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[
0,
0.00187296,
0.000464
],
[
0,
0.00187296,
-0.000464
],
[
0,
-0.00225905,
-0.00465788
]
] | 0.000009 | 9.578458 | pbe | true | 2a5cb78fa497992a0c9f22250260163a_36_Tb2Er4In4 |
[
"Eu",
"Ho",
"Lu"
] | 3 | ABC | EuHoLu | Eu1 Ho1 Lu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.60686566,
0,
0
],
[
0,
3.60686566,
0
],
[
-1.80343283,
-1.80343283,
7.62033628
]
] | agm001845410 | [
[
1.8034328480343282,
1.8034328480343282,
7.61056891397311
],
[
-1.8034328238362648e-8,
-1.8034328238362648e-8,
4.951432908599507
],
[
1.8034328299999998,
1.8034328299999998,
2.6786707374273826
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Lu",
"Ho"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.9694289,
0,
0
],
[
0,
0.9694289,
0
],
[
0,
0,
1.6981653
]
] | -19.143744 | [
-6.939,
0.078,
0.098
] | [
[
0,
0,
-0.00187729
],
[
0,
0,
0.00147062
],
[
0,
0,
0.00040667
]
] | -7.100481 | 4.270963 | pbe | true | 1227be042fd5b150c71f3fef7aed7ba3_107_Eu1Ho1Lu1 |
[
"Al",
"As",
"Ta"
] | 12 | ABC | AlAsTa | Ta4 Al4 As4 | 3 | [
1,
1,
1
] | 3 | [
[
6.96866439,
0,
0.00207844
],
[
0,
3.3485523,
0
],
[
-3.5110531,
0,
8.51181332
]
] | agm002105752 | [
[
0.15043465491481398,
0,
1.4525035095777368
],
[
3.307176635085186,
0,
7.061388250422263
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[
-1.605091895085186,
1.67427615,
5.7084101695777365
],
[
5.062703185085186,
1.67427615,
2.805481590422263
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[
3.3951170985634147,
0,
1.3509455105868724
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[
0.062494191436585196,
0,
7.162946249413127
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[
1.6395905485634148,
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5.606852170586873
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[
1.818020741436585,
1.67427615,
2.907039589413128
],
[
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0,
4.1790005638269365
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[
3.6381047236402715,
0,
4.334891196173063
],
[
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1.67427615,
8.434907223826936
],
[
5.393631273640271,
1.67427615,
0.0789845361730628
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"As",
"As",
"As",
"As",
"Al",
"Al",
"Al",
"Al",
"Ta",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.327167,
0,
0.17667419
],
[
0,
2.3395743,
0
],
[
0.1766743,
0,
2.039738
]
] | -85.162565 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00073698,
0,
-0.0012886
],
[
-0.00073698,
0,
0.0012886
],
[
0.00073698,
0,
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],
[
-0.00073698,
0,
0.0012886
],
[
-0.00292865,
0,
0.00197099
],
[
0.00292865,
0,
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[
-0.00292865,
0,
0.00197099
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[
0.00292865,
0,
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],
[
-0.00749576,
0,
-0.00038436
],
[
0.00749576,
0,
0.00038436
],
[
-0.00749576,
0,
-0.00038436
],
[
0.00749576,
0,
0.00038436
]
] | 0 | 4.083948 | pbe | true | a4cd779a22581d5db48bfb66642e2a05_12_Ta4Al4As4 |
[
"Eu",
"Nd",
"Ru"
] | 3 | ABC | EuNdRu | Nd1 Eu1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
3.53121653,
0,
0
],
[
0,
3.53121653,
0
],
[
-1.76560826,
-1.76560826,
6.68536079
]
] | agm001830804 | [
[
-1.7287828690223187e-8,
-1.7287828690223187e-8,
0.492382103618524
],
[
1.7656082667289188,
1.7656082667289188,
2.311688923508339
],
[
-1.4753255273359313e-8,
-1.4753255273359313e-8,
3.8812897628731373
]
] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Ru",
"Nd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.3121104,
0,
0
],
[
0,
3.3121104,
0
],
[
0,
0,
3.4269147
]
] | -24.444495 | [
6.837,
-0.188,
0.043
] | [
[
0,
0,
0.00345396
],
[
0,
0,
-0.00046339
],
[
0,
0,
-0.00299058
]
] | 7.069521 | 8.747625 | pbe | true | ce7585f99b458239a3037dc3b7dfda79_107_Nd1Eu1Ru1 |
[
"Al",
"Au",
"Ir"
] | 4 | A2BC | AlAuIr2 | Al1 Ir2 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.75000264,
0,
0
],
[
0,
4.00767215,
0
],
[
0,
0,
4.00767215
]
] | agm004428593 | [
[
0,
0,
0
],
[
0,
2.003836075,
2.003836075
],
[
1.87500132,
0,
2.003836075
],
[
1.87500132,
2.003836075,
0
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ir",
"Ir",
"Au",
"Al"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.592029,
0,
0
],
[
0,
7.184978,
0
],
[
0,
0,
7.184978
]
] | -25.430707 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000036 | 2.658197 | pbe | true | 290402a2cef99458972eb3a682d6a66f_123_Al1Ir2Au1 |
[
"Pt",
"Sm",
"Ti",
"Zn"
] | 5 | A2BCD | Pt2SmTiZn | Sm1 Ti1 Zn1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
4.00207164,
0,
0
],
[
0,
4.00207164,
0
],
[
-2.00103583,
-2.00103582,
6.05940521
]
] | agm005017391 | [
[
0,
0,
0
],
[
-5.00000019165725e-9,
2.0010358199999994,
3.029702605
],
[
2.0010358149999994,
0,
3.029702605
],
[
2.0010358177670686,
2.00103582,
1.353023252308947
],
[
-7.76706944534713e-9,
5.237589451427879e-17,
4.706381957691053
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Sm",
"Ti",
"Zn",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.8777475,
0,
0
],
[
0,
3.8777475,
0
],
[
0,
0,
4.321183
]
] | -30.282748 | [
0,
-0.004,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00319768
],
[
0,
0,
0.00319768
]
] | -0.007298 | 5.529359 | pbe | true | 6b80fcd0f9363e8ecd5ac91d541e0901_119_Sm1Ti1Zn1Pt2 |
[
"Cl",
"F",
"Nb"
] | 4 | A2BC | Cl2FNb | Nb1 Cl2 F1 | 3 | [
1,
1,
1
] | 3 | [
[
1.88950246,
0,
7.86127713
],
[
-0.94475123,
1.63635713,
7.86127713
],
[
-0.94475123,
-1.63635713,
7.86127713
]
] | agm002763968 | [
[
0,
0,
11.791915695
],
[
0,
0,
0
],
[
4.8038773429905746e-17,
-3.904585366325648e-17,
21.32947039946513
],
[
6.7056470946493365e-18,
6.243719459942909e-18,
2.2543609905348716
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Nb",
"F",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.67804706,
0,
0
],
[
0,
0.67804706,
0
],
[
0,
0,
1.8303916
]
] | -18.897353 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01214734
],
[
0,
0,
-0.01214734
]
] | 0 | 1.435827 | pbe | true | 41ec0421154fd358eca6c1b0c2797504_166_Nb1Cl2F1 |
[
"Cl",
"Fe",
"Mo"
] | 4 | A2BC | ClFeMo2 | Fe1 Mo2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.19995227,
0,
0
],
[
0,
2.73227526,
-0.00338776
],
[
0,
0.00869705,
7.05171413
]
] | agm003858966 | [
[
0,
0.6916116402700901,
6.735606832239854
],
[
0,
0.68757156472991,
3.8402704827601464
],
[
1.599976135,
2.0557292325,
5.286244777499999
],
[
1.599976135,
0.6852430775,
1.7620815925
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Mo",
"Mo",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.7650201,
0,
0
],
[
0,
2.9426877,
-0.02752325
],
[
0,
-0.02752315,
2.5433226
]
] | -30.605503 | [
0,
0,
-0.001,
0
] | [
[
0,
-0.00117724,
0.00348543
],
[
0,
0.00117724,
-0.00348543
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000084 | 3.324622 | pbe | true | 65eef7a46041e234c97c72df2a3f07fe_47_Fe1Mo2Cl1 |
[
"Cl",
"Fe",
"Ru"
] | 4 | A2BC | ClFe2Ru | Fe2 Ru1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.80784336,
0,
0
],
[
0,
4.51137468,
0
],
[
0,
0,
4.51137468
]
] | agm004138196 | [
[
1.40392168,
2.25568734,
0
],
[
0,
0,
0
],
[
0,
2.25568734,
2.25568734
],
[
1.40392168,
0,
2.25568734
]
] | [{"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": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Fe",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.002055,
0,
0
],
[
0,
2.8314304,
0
],
[
0,
0,
2.8314304
]
] | -25.401727 | [
0.859,
2.886,
2.886,
0.153
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.854202 | 4.869569 | pbe | true | 12c750c8225937e55bcfdf0b7ca1f2e2_123_Fe2Ru1Cl1 |
[
"Pu",
"Ru",
"Si",
"Tc"
] | 5 | A2BCD | PuRuSi2Tc | Pu1 Si2 Tc1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.16836611,
0,
0
],
[
0,
4.16836611,
0
],
[
-2.08418305,
-2.08418305,
4.90384276
]
] | agm005018390 | [
[
0,
0,
0
],
[
2.084183056268763,
2.084183056268763,
1.2443627522643208
],
[
3.7312370211725025e-9,
3.7312370211725025e-9,
3.659480007735679
],
[
2.4999999848063226e-9,
2.0841830574999998,
2.45192138
],
[
2.0841830574999998,
2.4999999848063226e-9,
2.45192138
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Pu",
"Si",
"Si",
"Tc",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
5.7907953,
0,
0
],
[
0,
5.7907953,
0
],
[
0,
0,
5.6649685
]
] | -47.692354 | [
5.085,
-0.013,
-0.013,
-0.198,
-0.159
] | [
[
0,
0,
0
],
[
0,
0,
0.00310451
],
[
0,
0,
-0.00310451
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.035543 | 13.338465 | pbe | true | ebed5110878a5e9921cf1f6f3894ed8f_119_Pu1Si2Tc1Ru1 |
[
"Cl",
"Fe",
"Sb"
] | 4 | A2BC | Cl2FeSb | Fe1 Sb1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.89781027,
0,
0
],
[
2.44890513,
4.24162812,
0
],
[
2.44890513,
1.41387604,
3.99904534
]
] | agm003931115 | [
[
7.3467153975,
4.24162812,
2.999284005
],
[
4.897810265,
2.82775208,
1.99952267
],
[
0,
0,
0
],
[
2.4489051325,
1.41387604,
0.999761335
]
] | [{"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": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Fe",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2557217,
0,
0
],
[
0,
1.2557217,
0
],
[
0,
0,
1.2557217
]
] | -14.90647 | [
-0.188,
3.221,
-0.037,
0.059
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.967378 | 0.85869 | pbe | true | 64779818bcd0d9110c83adaf814d89b6_216_Fe1Sb1Cl2 |
[
"Cl",
"Fe",
"Tc"
] | 4 | A2BC | Cl2FeTc | Fe1 Tc1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
1.7395073,
0,
7.82604794
],
[
-0.86975365,
1.50645752,
7.82604794
],
[
-0.86975365,
-1.50645752,
7.82604794
]
] | agm002759864 | [
[
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1.0878049863681554e-16,
21.36507002422975
],
[
6.3213373558070886e-18,
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2.1130737957702466
],
[
0,
0,
11.73907191
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[
0,
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": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Cl",
"Cl",
"Tc",
"Fe"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.87278,
0,
0
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[
0,
3.87278,
0
],
[
0,
0,
1.4186069
]
] | -20.117904 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000042 | 5.431845 | pbe | true | dc31ccaa4796ccf618c9679aa2de225a_166_Fe1Tc1Cl2 |
[
"Cl",
"Fe",
"W"
] | 3 | ABC | ClFeW | Fe1 W1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
6.70324992,
0.00964707,
-0.00635688
],
[
5.78222633,
2.77511695,
0.00683481
],
[
0.92102355,
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2.54638358
]
] | agm003832960 | [
[
4.699866324504356,
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1.7144741572503777
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[
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1.5335740607436892,
0.8249411388226155
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[
12.451652885676623,
2.7734638235253333,
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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",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.825524,
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[
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3.2886393,
0.17033361
],
[
0.09196719,
0.17033361,
3.434894
]
] | -21.736149 | [
2.467,
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0.018
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[
0.01093277,
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[
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0.0010373
],
[
-0.00622098,
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0.00136954
]
] | 2.367742 | 2.682805 | pbe | true | f04edca7504b426949b15c3609f2d106_42_Fe1W1Cl1 |
[
"Hg",
"Li",
"Pm"
] | 3 | ABC | HgLiPm | Li1 Pm1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.83277917,
0,
0
],
[
0,
3.83277917,
0
],
[
-1.91638959,
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4.9568092
]
] | agm001838419 | [
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],
[
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2.771386324839664
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Li",
"Hg",
"Pm"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
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] | [
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0
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[
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0
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[
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0,
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] | -7.754745 | [
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[
0,
0,
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[
0,
0,
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[
0,
0,
0.00040801
]
] | 0.045448 | 1.513248 | pbe | true | 87a7363510a5bf83dac76addeaa5dddd_107_Li1Pm1Hg1 |
[
"Hg",
"Sb",
"Sr"
] | 3 | ABC | HgSbSr | Sr1 Hg1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.21920172,
0,
0
],
[
2.60960086,
4.51996127,
0
],
[
2.60960086,
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] | agm003854025 | [
[
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[
0,
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Hg",
"Sb",
"Sr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
0,
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[
0,
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] | -7.658049 | [
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000004 | 2.542038 | pbe | true | 8adf99d85ff8350ec623d616d115fd80_216_Sr1Hg1Sb1 |
[
"Cl",
"Fe",
"Zn"
] | 4 | A2BC | ClFe2Zn | Zn1 Fe2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.11170447,
0,
0
],
[
0,
3.10821228,
0
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[
0,
0,
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] | agm004154530 | [
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[
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"Zn",
"Fe",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
0,
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[
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] | -18.750504 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | 5.256881 | 3.967116 | pbe | true | af40c3cf74f0fb1908a25a6f603d77f9_123_Zn1Fe2Cl1 |
[
"Rb",
"S",
"Sb",
"Sn"
] | 34 | A10B3C2D2 | Rb2S10Sb2Sn3 | Rb4 S20 Sb4 Sn6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
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[
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2019-01-12 00:05:57 | [
0.11764705882352941,
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[
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[
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],
[
0.00384337,
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0.01572214
]
] | 0 | 2.251671 | pbe | true | 3dc394d3f8809a7718a72fe723c7810b_14_Rb4Sn6Sb4S20 |
[
"Hg",
"Sr",
"U"
] | 3 | ABC | HgSrU | Hg1 Sr1 U1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.763824,
3.763824
],
[
3.763824,
0,
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],
[
3.763824,
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0
]
] | oqmd-4259049 | [
[
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Hg",
"Sr",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
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[
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] | -11.1066 | [
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[
0,
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0
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[
0,
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0
],
[
0,
0,
0
]
] | 3.67698 | null | pbe | true | 5542128386d4fc4aff8520db3b46b172_216_Sr1U1Hg1 |
[
"Rb",
"S",
"Sb",
"Zn"
] | 30 | A8B4C2D | Rb2S8Sb4Zn | Rb2 S8 Sb4 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
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[
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] | oqmd-9715186 | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
5.016570000000001,
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3.24846
],
[
1.80657,
7.46178,
8.05597
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
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"S",
"S",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.13333333333333333,
0.5333333333333333,
0.26666666666666666,
0.06666666666666667
] | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.016847,
-0.019421,
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],
[
-0.016847,
0.019421,
0.028417
]
] | null | null | pbe | true | 48886aefb6d255ecb58c647384136550_2_Rb4Zn2Sb8S16 |
[
"Hg",
"Sr",
"W"
] | 3 | ABC | HgSrW | Hg1 Sr1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.67253,
3.67253
],
[
3.67253,
0,
3.67253
],
[
3.67253,
3.67253,
0
]
] | oqmd-3722689 | [
[
1.836269999999998,
1.836269999999998,
1.836269999999998
],
[
0,
0,
0
],
[
5.508799999999998,
5.508799999999998,
5.508799999999998
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Hg",
"Sr",
"W"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
4.57979,
0
],
[
0,
0,
4.57979
]
] | -9.72353 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.01835 | null | pbe | true | caceb3bf4acc39844e8c7f862db2fa16_216_Sr1Hg1W1 |
[
"Bi",
"Hf",
"Rb"
] | 5 | A3BC | BiHfRb3 | Rb3 Hf1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
7.10795063,
0,
0
],
[
0,
7.10795063,
0
],
[
0,
0,
7.10795063
]
] | agm002574998 | [
[
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3.553975315
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[
0,
0,
0
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[
0,
3.553975315,
0
],
[
0,
0,
3.553975315
],
[
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0
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Hf",
"Bi",
"Rb",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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0,
0
],
[
0,
0.85222954,
0
],
[
0,
0,
0.85222954
]
] | -11.830563 | [
1.361,
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-0.001,
-0.003,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.000018 | 1.25103 | pbe | true | 0c3ccf0171bc0832d5c23de76efa2cf1_221_Rb3Hf1Bi1 |
[
"Bi",
"Hf",
"Rh"
] | 3 | ABC | BiHfRh | Hf1 Bi1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
3.93155783,
-1e-8,
2.26988648
],
[
1.3105196,
3.70670879,
2.26988648
],
[
-1e-8,
0,
4.53977199
]
] | agm005681934 | [
[
0,
0,
0
],
[
2.62103871,
1.85335439,
4.5397724749999995
],
[
1.310519355,
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]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Hf",
"Bi",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.9614172,
3.4e-7,
4.9e-7
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[
3.4e-7,
3.9614182,
3.4e-7
],
[
4.9e-7,
3.4e-7,
3.9614172
]
] | -23.116228 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.131229 | pbe | true | e7820515ec6d2327b0ebe7328375274c_216_Hf1Bi1Rh1 |
[
"Ho",
"Mg",
"Nb"
] | 3 | ABC | HoMgNb | Ho1 Mg1 Nb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.386371,
3.386371
],
[
3.386371,
0,
3.386371
],
[
3.386371,
3.386371,
0
]
] | oqmd-3378082 | [
[
1.6931899999999973,
1.6931899999999973,
1.6931899999999973
],
[
0,
0,
0
],
[
5.079560000000002,
5.079560000000002,
5.079560000000002
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
"Ho",
"Mg",
"Nb"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.29256,
0,
0
],
[
0,
3.29256,
0
],
[
0,
0,
3.29256
]
] | -13.3679 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.656628 | null | pbe | true | 98a3525f54d8f6a9f718d07f0c233473_216_Ho1Mg1Nb1 |
[
"Ho",
"Na",
"Sb"
] | 3 | ABC | HoNaSb | Na1 Ho1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.06229036,
0,
0
],
[
2.53114518,
4.38314241,
0.00021984
],
[
2.53114518,
1.46132202,
4.1322544
]
] | agm002293439 | [
[
2.531145205311452,
1.4610349716628357,
1.0330602921769696
],
[
5.062290334688548,
0.00018420539303639998,
0.00016765182644799999
],
[
5.062290334688549,
2.922129130830908,
2.0661276946740386
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Ho",
"Na"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
-0.3036271,
-0.01593362
],
[
0,
-0.01593411,
-0.2857956
]
] | -11.413247 | [
0,
0,
0
] | [
[
0,
0.00048671,
0.00036466
],
[
0,
-0.00014961,
-0.00016664
],
[
0,
-0.0003371,
-0.00019803
]
] | -0 | 1.697275 | pbe | true | c9c426d49a848231657947ab5301ea26_216_Na1Ho1Sb1 |
[
"Ho",
"O",
"Tb"
] | 3 | ABC | HoOTb | Tb1 Ho1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
3.52465781,
0,
0
],
[
-1.76232891,
3.05244321,
0
],
[
0,
0,
5.74286688
]
] | agm001260164 | [
[
0,
0,
0.551680179670224
],
[
-2.095662248347813e-8,
2.0349621501748105,
3.247268816093357
],
[
1.7623289209566222,
1.017481059825189,
1.943917884236419
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"Tb",
"Ho",
"O"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.09540468,
0,
0
],
[
0,
0.09540468,
0
],
[
0,
0,
0.36015883
]
] | -19.544674 | [
0.174,
-0.089,
0.006
] | [
[
0,
0,
-0.001096
],
[
0,
0,
-0.00037979
],
[
0,
0,
0.00147579
]
] | 0.139977 | 3.015636 | pbe | true | 45165f652859254c73bdcffe1d830260_156_Tb1Ho1O1 |
[
"Bi",
"Hf",
"S"
] | 4 | A2BC | BiHfS2 | Hf1 Bi1 S2 | 3 | [
1,
1,
1
] | 3 | [
[
2.11471556,
0,
8.68602819
],
[
-1.05735778,
1.83139739,
8.68602819
],
[
-1.05735778,
-1.83139739,
8.68602819
]
] | agm002780079 | [
[
-1.339512906058644e-17,
1.089290301367555e-16,
23.635246601940093
],
[
1.9053385526738965e-18,
-4.9262214105109336e-18,
2.422837968059905
],
[
0,
0,
0
],
[
0,
0,
13.029042285
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}] | [
"S",
"S",
"Hf",
"Bi"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.6041472,
0,
0
],
[
0,
3.6041472,
0
],
[
0,
0,
3.197461
]
] | -22.501884 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00138452
],
[
0,
0,
0.00138452
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 | 2.559626 | pbe | true | 90acd938e3b86a9bb9d1f9c4f7d1b95f_166_Hf1Bi1S2 |
[
"Bi",
"Hg",
"Tb"
] | 4 | A2BC | Bi2HgTb | Tb1 Hg1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.54104761,
0,
0
],
[
2.27052381,
3.93266259,
0
],
[
2.27052381,
1.31088753,
9.18513046
]
] | agm001975660 | [
[
4.541047615,
2.62177506,
4.59256523
],
[
2.2705215611559986,
1.3108862322213453,
6.359510521764987
],
[
6.811573668844001,
3.932663887778655,
2.8256199382350125
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Tb",
"Bi",
"Bi",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.7085122,
0,
0
],
[
0,
0.7085122,
0
],
[
0,
0,
1.10591
]
] | -13.062642 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00405123
],
[
0,
0,
0.00405123
],
[
0,
0,
0
]
] | -0.000003 | 1.382674 | pbe | true | 566918317d8d3aafac4d335bdab53190_166_Tb1Hg1Bi2 |
[
"Bi",
"Hg",
"Tl"
] | 9 | A6B2C | Bi2HgTl6 | Tl6 Hg1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
3.55023163,
0,
0
],
[
-1.77511582,
3.0745908,
0
],
[
0,
0,
26.06138923
]
] | agm003482020 | [
[
1.7751158310844917,
1.024863589751364,
23.476062411211295
],
[
-2.1084491549480824e-8,
2.049727210248636,
11.246929083886066
],
[
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2.049727210248636,
20.510779562263323
],
[
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2.049727210248636,
5.550609667736675
],
[
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2.049727210248636,
14.814460146113934
],
[
1.7751158310844917,
1.024863589751364,
2.5853268187887064
],
[
-2.1084491549480824e-8,
2.049727210248636,
0
],
[
1.7751158310844917,
1.024863589751364,
8.419401786743922
],
[
1.7751158310844917,
1.024863589751364,
17.641987443256077
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Gd",
"Co",
"Co",
"Co",
"Co",
"Sn"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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] | -47.141417 | [
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] | 11.703899 | 10.070131 | pbe | true | 687d9f52f72140fcd27382ab95085577_216_Gd1Co4Sn1 |
[
"Rb",
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] | 12 | A3BCD | RbSe3SiTm | Rb1 Se3 Si1 Tm1 | 4 | [
1,
1,
1
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
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"Se",
"Se",
"Se",
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"Si",
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] | 2024-11-01 00:00:00 | [
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] | -0.012355 | null | pbe | true | 830982e53f706ead0b2a20b5fe69a711_63_Rb2Tm2Si2Se6 |
[
"Bi",
"Ho",
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] | 10 | A5B4C | Bi4Ho5Se | Ho5 Bi4 Se1 | 3 | [
1,
1,
1
] | 3 | [
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0,
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
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"Bi",
"Bi",
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] | 2023-11-16 06:57:59 | [
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] | 0.000003 | 2.100252 | pbe | true | 0e7e8ba4947adf591a875af0c4bf83d3_139_Ho5Bi4Se1 |
[
"Bi",
"In",
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] | 12 | A3B2C | BiIn3Tl2 | Tl4 In6 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
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"Tl",
"Tl",
"Tl",
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"In",
"In",
"In",
"In",
"In",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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[
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] | 0 | 5.985798 | pbe | true | c58b671532bd497d3cec6ea59d660a64_164_Tl4In6Bi2 |
[
"Cl",
"Fe",
"Zn"
] | 6 | A4BC | Cl4FeZn | Zn1 Fe1 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
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0.15877685,
0
],
[
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0
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[
0,
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] | agm2000076460 | [
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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": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Fe",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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] | -22.451482 | [
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3.42,
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[
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] | 4 | 5.493817 | pbe | true | d25ccbfcabac4071d2b1ea0ce310efa1_1_Zn1Fe1Cl4 |
[
"Bi",
"In",
"U"
] | 4 | A2BC | Bi2InU | U1 In1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.82213013,
0,
0
],
[
2.41106506,
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0
],
[
2.41106506,
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"U",
"In",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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[
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[
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]
] | -20.795265 | [
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[
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[
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[
0,
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]
] | 2.286484 | 8.924035 | pbe | true | 1b36825b07a1c5616d671c00c548385e_160_U1In1Bi2 |
[
"Co",
"Gd",
"Tb"
] | 4 | A2BC | CoGd2Tb | Tb1 Gd2 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
3.42441991,
0,
0
],
[
0,
3.42441991,
0
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[
0,
0,
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]
] | agm001155695 | [
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[
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"Gd",
"Gd",
"Tb"
] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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] | -39.991503 | [
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[
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[
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[
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] | -13.426526 | 5.121094 | pbe | true | cd0bac842ea53d00113ae78d94632efd_123_Tb1Gd2Co1 |
[
"Co",
"Ge",
"Hf"
] | 3 | ABC | CoGeHf | Hf1 Co1 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
3.04420107,
0,
0
],
[
0,
3.04420107,
0
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[
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] | agm001845924 | [
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[
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"Ge",
"Hf"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -22.638802 | [
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[
0,
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[
0,
0,
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]
] | 0.342467 | 2.959951 | pbe | true | 343f6f36ab088832dc103bb62d3c22bf_107_Hf1Co1Ge1 |
[
"Co",
"Ge",
"Np"
] | 3 | ABC | CoGeNp | Np1 Co1 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
3.41151963,
0,
0
],
[
0,
4.23000121,
0
],
[
0,
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] | agm001259090 | [
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
"Np",
"Ge",
"Co"
] | 2023-11-16 06:57:59 | [
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] | [
[
3.2828655,
0,
0
],
[
0,
3.42162,
0
],
[
0,
0,
3.42162
]
] | -25.244151 | [
3.482,
-0.043,
-0.921
] | [
[
0.00094992,
0,
0
],
[
0.00084383,
0,
0
],
[
-0.00179375,
0,
0
]
] | 2.779024 | 7.231739 | pbe | true | d49daec7fc09a908662fae0d65b11e33_187_Np1Co1Ge1 |
[
"Bi",
"F",
"H"
] | 5 | A3BC | BiF3H | Bi1 H1 F3 | 3 | [
1,
1,
1
] | 3 | [
[
3.77859919,
0,
0
],
[
0,
3.77859919,
0
],
[
0,
0,
3.77859919
]
] | agm002491157 | [
[
0,
0,
0
],
[
1.889299595,
1.889299595,
1.889299595
],
[
0,
1.889299595,
0
],
[
0,
0,
1.889299595
],
[
1.889299595,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"H",
"Bi",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.4093622,
0,
0
],
[
0,
1.4093622,
0
],
[
0,
0,
1.4093622
]
] | -18.487322 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000018 | 2.534341 | pbe | true | 3ad210a451a4f1583e9ecad82fe0f934_221_Bi1H1F3 |
[
"Bi",
"F",
"Hg"
] | 9 | A6B2C | BiF6Hg2 | Hg2 Bi1 F6 | 3 | [
1,
1,
1
] | 3 | [
[
4.10628849,
0,
0
],
[
2.05314424,
6.19733243,
-0.84123042
],
[
2.05314424,
1.55272214,
6.50573016
]
] | agm003498257 | [
[
4.106290534596768,
6.575817402280409,
4.918473391934624
],
[
4.106286435403231,
1.1742371677195909,
0.7460263480653756
],
[
2.05314424,
3.8750272850000003,
2.83224987
],
[
6.15943067443345,
5.4222733321929,
4.726452673311261
],
[
2.0531462955665507,
2.3277812378071,
0.938047066688739
],
[
6.159434783026569,
5.184777616755033,
0.9713719246191118
],
[
4.106288483766196,
5.1421839615097635,
3.039266002861869
],
[
2.05314218697343,
2.5652769532449673,
4.693127815380888
],
[
4.106288486233804,
2.6078706084902366,
2.6252337371381307
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Hg",
"Hg",
"Bi",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
[
3.716931,
0,
0
],
[
0,
4.8278737,
-1.7347349
],
[
0,
-1.734735,
2.7414365
]
] | -31.175627 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00054353,
0.00020385
],
[
0,
0.00054353,
-0.00020385
],
[
0,
0,
0
],
[
0,
0.00434508,
-0.00133393
],
[
0,
-0.00434508,
0.00133393
],
[
0,
-0.00052781,
-0.00241358
],
[
0,
0.0009168,
-0.00141148
],
[
0,
0.00052781,
0.00241358
],
[
0,
-0.0009168,
0.00141148
]
] | 0 | 2.234972 | pbe | true | 8564a719ea37a3eca9a57e328a062a3c_12_Hg2Bi1F6 |
[
"Bi",
"F",
"Mo"
] | 5 | A3BC | BiFMo3 | Bi1 Mo3 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.45564596,
0,
0
],
[
0,
4.45564596,
0
],
[
0,
0,
4.45564596
]
] | agm002472962 | [
[
0,
2.22782298,
0
],
[
0,
0,
2.22782298
],
[
2.22782298,
0,
0
],
[
2.22782298,
2.22782298,
2.22782298
],
[
0,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Mo",
"Mo",
"Mo",
"Bi",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
7.7220716,
0,
0
],
[
0,
7.7220716,
0
],
[
0,
0,
7.7220716
]
] | -21.077004 | [
1.128,
1.06,
1.222,
-0.15,
0.014
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.343772 | 2.120923 | pbe | true | 2aeffaeee7e0cb6f6c9e09361b0f1ae0_221_Bi1Mo3F1 |
[
"Bi",
"Fe",
"Pd"
] | 4 | A2BC | BiFePd2 | Bi1 Fe1 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.253283,
3.253283
],
[
3.253283,
0,
3.253283
],
[
3.253283,
3.253283,
0
]
] | oqmd-2317132 | [
[
3.253280000000001,
3.253280000000001,
3.253280000000001
],
[
1.626649999999998,
1.626649999999998,
1.626649999999998
],
[
0,
0,
0
],
[
4.8799199999999985,
4.8799199999999985,
4.8799199999999985
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Bi",
"Fe",
"Pd",
"Pd"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
11.3261,
0,
0
],
[
0,
11.3261,
0
],
[
0,
0,
11.3261
]
] | -22.6243 | [
-0.033,
2.834,
0.159,
0.072
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.04862 | null | pbe | true | 4e55d43ef486c88d5dd91c7cd2cb1c33_216_Fe1Bi1Pd2 |
[
"H",
"Ho",
"Pb"
] | 8 | A2BC | HHo2Pb | Ho4 H2 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
4.52570045,
-0.00003744,
-0.00275425
],
[
0.00003892,
4.52570139,
-0.00275426
],
[
0.0041674,
0.00416639,
8.51798245
]
] | agm005788842 | [
[
3.398340178330164,
3.398282750702129,
7.1990793254329954
],
[
3.396361300158476,
1.1334879299690697,
4.256236972499983
],
[
1.1315665916698368,
1.1315475892978708,
1.3133946145670046
],
[
1.1335454698415248,
3.3963424100309307,
4.2562369675000165
],
[
1.1329167343737983,
1.1328974593494174,
3.5788696417570085
],
[
3.3969900356262026,
3.3969328806505827,
4.933604298242992
],
[
1.1351881700200641,
1.1351685141861019,
6.684812354266456
],
[
3.3947185999799356,
3.3946618258138983,
1.8276615857335439
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"H",
"H",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.290717,
-0.00034238,
0.00780372
],
[
-0.00034224,
4.2907,
0.00781072
],
[
0.00780372,
0.00781055,
4.8688827
]
] | -36.755684 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00078405,
-0.00064408,
-0.00110745
],
[
0.00004553,
-0.00004874,
0.00005777
],
[
0.00078405,
0.00064408,
0.00110745
],
[
-0.00004553,
0.00004874,
-0.00005777
],
[
0.00031889,
0.00031872,
0.00579959
],
[
-0.00031889,
-0.00031872,
-0.00579959
],
[
-0.00047621,
-0.00047928,
0.01092742
],
[
0.00047621,
0.00047928,
-0.01092742
]
] | -0.000003 | 4.265964 | pbe | true | 215e0d4bd0390e486ca7706b060c7a99_129_Ho4H2Pb2 |
[
"H",
"Ho",
"Pd"
] | 7 | A4B2C | HHo2Pd4 | Ho2 H1 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
4.06870968,
0,
0
],
[
0,
4.06870968,
0
],
[
2.03435484,
2.03435484,
7.27637575
]
] | agm001080620 | [
[
0,
0,
0
],
[
4.06870764564516,
4.06870764564516,
4.91862015632337
],
[
2.0343568743548404,
2.0343568743548404,
2.3577555936766297
],
[
4.068711734698389,
4.068711734698389,
2.0088172128766524
],
[
2.034352785301612,
2.034352785301612,
5.267558537123347
],
[
0,
2.03435484,
0
],
[
2.03435484,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"H",
"Ho",
"Ho",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
4.4183626,
0,
0
],
[
0,
4.4183626,
0
],
[
0,
0,
4.18134
]
] | -38.247553 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00222209
],
[
0,
0,
-0.00222209
],
[
0,
0,
-0.0134574
],
[
0,
0,
0.0134574
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 | 3.98513 | pbe | true | bc99f62656c9036339228eff0d051fb4_139_Ho2H1Pd4 |
[
"Ag",
"Cl",
"Si"
] | 4 | A2BC | Ag2ClSi | Si1 Ag2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.98134701,
0,
0
],
[
0,
4.98134701,
0
],
[
0,
0,
3.01339603
]
] | agm003897815 | [
[
0,
0,
0
],
[
2.490673505,
2.490673505,
0
],
[
2.490673505,
0,
1.506698015
],
[
0,
2.490673505,
1.506698015
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Cl",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.827536,
0,
0
],
[
0,
4.827536,
0
],
[
0,
0,
4.5845666
]
] | -11.764224 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 | 2.070444 | pbe | true | 1ae5b5e7f79e0364d0c6d4c756da7cd3_123_Si1Ag2Cl1 |
[
"Pd",
"S"
] | 5 | A3B2 | Pd3S2 | Pd3 S2 | 2 | [
1,
1,
1
] | 3 | [
[
3.77031491,
0,
0
],
[
-1.88515745,
3.26518849,
0
],
[
0,
0,
19.73634258
]
] | agm2000113574 | [
[
0,
0,
12.236342733347806
],
[
0,
0,
7.500000044015619
],
[
1.8851574755182414,
1.0883961524493717,
9.86817129
],
[
-1.551824108622823e-8,
2.176792337550628,
11.436565936161337
],
[
-1.551824108622823e-8,
2.176792337550628,
8.299776446475237
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"S",
"S",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
2.1079679,
0,
0
],
[
0,
2.1079679,
0
],
[
0,
0,
-0.24598722
]
] | -24.136227 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00115062
],
[
0,
0,
-0.00115062
],
[
0,
0,
0
],
[
0,
0,
0.00248802
],
[
0,
0,
-0.00248802
]
] | 0 | 2.166613 | pbe | true | eef9d27a806f2af0873ac2264ee3f798_187_Pd3S2 |
[
"Pd",
"Tl"
] | 32 | A15B | Pd15Tl | Pd15 Tl1 | 2 | [
1,
1,
1
] | 3 | [
[
7.688204443,
0,
0
],
[
0,
2.817720526,
0
],
[
-0.018998191,
0,
33.466386309
]
] | oqmd-9750638 | [
[
4.799850000000001,
0,
6.22938
],
[
6.750709999999999,
1.40886,
7.5198
],
[
2.85042,
1.40886,
7.52401
],
[
0.95408,
0,
8.94394
],
[
4.80171,
0,
9.00637
],
[
2.85454,
1.40886,
10.38091
],
[
6.743389999999999,
1.40886,
10.38179
],
[
4.79819,
0,
11.78398
],
[
0.95404,
0,
11.81503
],
[
2.87105,
1.40886,
13.20836
],
[
6.72449,
1.40886,
13.212389999999996
],
[
4.7936,
0,
14.60737
],
[
0.95497,
0,
14.632519999999998
],
[
6.714529999999999,
1.40886,
16.02668
],
[
2.87766,
1.40886,
16.03388
],
[
4.791359999999999,
0,
17.43362
],
[
0.95485,
0,
17.44043
],
[
6.7143,
1.40886,
18.83448
],
[
2.87557,
1.40886,
18.859879999999997
],
[
0.94453,
0,
20.25443
],
[
4.798399999999999,
0,
20.25837
],
[
6.71522,
1.40886,
21.65149
],
[
2.87099,
1.40886,
21.68231
],
[
0.9253,
0,
23.08435
],
[
4.81516,
0,
23.08523
],
[
2.86751,
1.40886,
24.459339999999997
],
[
6.715119999999999,
1.40886,
24.52205
],
[
4.81913,
0,
25.94178
],
[
0.91809,
0,
25.946119999999997
],
[
2.869409999999999,
1.40886,
27.234619999999996
],
[
0.9612200000000004,
0,
5.82597
],
[
6.7078999999999995,
1.40886,
27.64131
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
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"Pd",
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"Pd",
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"Pd",
"Pd",
"Pd",
"Pd",
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"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.9375,
0.0625
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12.20673066,
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[
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[
0.004031,
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0.03676
]
] | null | null | pbe | true | 0a4b62231d770069697541adfb04428d_11_Tl2Pd30 |
[
"H",
"I",
"Nd"
] | 4 | A2BC | H2INd | Nd1 H2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
3.96146221,
0,
0
],
[
1.98073111,
3.43072691,
0
],
[
1.98073111,
1.14357564,
5.25294347
]
] | agm001980789 | [
[
3.961462215,
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2.626471735
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[
5.942191342349032,
3.4307257695045013,
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[
1.980733087650969,
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0.3990065995663849
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"H",
"H",
"Nd"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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0
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[
0,
5.36614,
0
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[
0,
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]
] | -16.21272 | [
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[
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0,
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[
0,
0,
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[
0,
0,
0
]
] | -0 | 0 | pbe | true | b4d0db30688be582fdc1287ad95c162d_166_Nd1H2I1 |
[
"Pt",
"Si"
] | 4 | A3B | PtSi3 | Si3 Pt1 | 2 | [
1,
1,
1
] | 3 | [
[
2.89439654,
-0.08185282,
0
],
[
-0.13123984,
2.89257797,
0
],
[
0,
0,
6.99565463
]
] | agm004433622 | [
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[
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[
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] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Pt",
"Si",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
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0.75
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3.429212,
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0
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0.04598081,
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0
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[
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] | -21.868324 | [
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[
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[
0,
0,
0
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[
0,
0,
0.00374664
]
] | -0 | 1.871528 | pbe | true | 0d7183c5254a7076612f02ec8844d986_65_Si3Pt1 |
[
"Rh",
"Ru",
"Si",
"U"
] | 5 | A2BCD | RhRuSi2U | U1 Si2 Ru1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
5.70371113,
0.00022284,
0
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[
2.77207372,
4.9847696,
0
],
[
-4.23789242,
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] | agm003194820 | [
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] | [{"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"U",
"Si",
"Si",
"Ru",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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0
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[
0,
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] | -42.483395 | [
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[
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.980276 | 5.721327 | pbe | true | 91eb12ee8ff856b1c40d2965c104a328_119_U1Si2Ru1Rh1 |
[
"Re",
"W"
] | 4 | AB | ReW | Re2 W2 | 2 | [
1,
1,
1
] | 3 | [
[
4.46422825,
0,
0.00229156
],
[
0,
3.14010406,
0
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[
2.23305637,
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] | agm003797654 | [
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] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Re",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
18.098839,
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[
0,
18.131004,
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[
0.01451715,
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17.988365
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] | -50.433944 | [
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0,
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[
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0,
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[
0.00054783,
0,
0.00384992
]
] | 0 | 2.514803 | pbe | true | 49f1bd2815f9c2c3c5139f5da3930d53_74_Re2W2 |
[
"Re",
"W"
] | 12 | AB | ReW | Re6 W6 | 2 | [
1,
1,
1
] | 3 | [
[
7.0394993,
0,
0
],
[
0,
7.0394993,
0
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[
0,
0,
7.0394993
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] | agm004452093 | [
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[
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] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Re",
"Re",
"Re",
"Re",
"Re",
"W",
"W",
"W",
"W",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
7.266388,
0,
0
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[
0,
7.266388,
0
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[
0,
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] | -124.335562 | [
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0,
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[
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[
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[
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[
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[
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000021 | 18.52079 | pbe | true | 8c490b5ee53e2593baf6573ca99040eb_223_Re6W6 |
[
"Ru",
"Ta"
] | 4 | A3B | RuTa3 | Ta3 Ru1 | 2 | [
1,
1,
1
] | 3 | [
[
2.91372243,
0,
-0.00365553
],
[
0,
4.4935221,
0
],
[
1.02456289,
0,
5.19927399
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] | agm003781139 | [
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[
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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0,
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[
0,
7.7399426,
0
],
[
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] | -45.546816 | [
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0,
0,
0
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[
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[
0,
0,
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[
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0,
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] | -0 | 2.379382 | pbe | true | b79c442abf6f2ca865c3b65539f664b6_10_Ta3Ru1 |
[
"Ru",
"Tc"
] | 4 | A3B | Ru3Tc | Tc1 Ru3 | 2 | [
1,
1,
1
] | 3 | [
[
2.71230046,
0,
0
],
[
0,
2.71230046,
0
],
[
0,
0,
7.66080457
]
] | agm004182372 | [
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[
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[
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5.7456034275
],
[
1.35615023,
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1.9152011425
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Ru",
"Ru",
"Tc"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
9.876218,
0,
0
],
[
0,
9.876218,
0
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[
0,
0,
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]
] | -37.88942 | [
0,
0,
0,
0
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[
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000057 | 4.17376 | pbe | true | 97089fd365b7b294f45b80789202a75e_123_Tc1Ru3 |
[
"H",
"I",
"O"
] | 10 | A3BC | HIO3 | H2 I2 O6 | 3 | [
1,
1,
1
] | 3 | [
[
1.86013583,
-6.56227839,
0
],
[
1.86013583,
6.56227839,
0
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[
0,
0,
5.82057527
]
] | agm005744088 | [
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1.86013583,
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"H",
"H",
"I",
"I",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
5.2057414,
0,
0
],
[
0,
20.521137,
0
],
[
0,
0,
3.6761663
]
] | -33.793492 | [
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0,
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0,
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0
] | [
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[
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[
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[
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[
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[
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[
0,
-0.010641,
0
],
[
0,
-0.00007091,
-0.00581793
]
] | 0 | 2.046435 | pbe | true | 3a851d3737bfb5a462148c173590d689_63_H2I2O6 |
[
"H",
"In",
"Nd"
] | 10 | A5B4C | HIn4Nd5 | Nd5 In4 H1 | 3 | [
1,
1,
1
] | 3 | [
[
5.68011359,
0,
0
],
[
2.84005679,
6.94458297,
-2.7e-7
],
[
2.84005679,
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] | agm003659953 | [
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6.94458297
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"In",
"In",
"In",
"In",
"H"
] | 2023-11-16 06:57:59 | [
0.1,
0.4,
0.5
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3.0664775,
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[
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2.9812083,
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[
0,
1.2e-7,
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] | -0.000139 | 9.059044 | pbe | true | 79fc446b09858682fdcfba11c557be1b_79_Nd5In4H1 |
[
"Ag",
"Ir",
"Mo"
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1,
1,
1
] | 3 | [
[
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0.00052603,
-0.00034403
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[
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0.70226451,
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ir",
"Mo"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
-0.01379221,
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0.00240943
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] | 0.000003 | 1.944061 | pbe | true | 34d85a89500c222c6307259daa6a4158_42_Ag1Mo1Ir1 |
[
"S",
"Se"
] | 5 | A4B | S4Se | Se1 S4 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.77882197,
0
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[
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"S",
"S",
"S",
"S",
"Se"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
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[
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[
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] | -14.158311 | [
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0.104,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.14487 | 6.158667 | pbe | true | 06af2cf1fdcf48d55289fee44f903ab7_221_Se1S4 |
[
"Ru",
"Si",
"Ta",
"Y"
] | 5 | A2BCD | RuSi2TaY | Y1 Ta1 Si2 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.01201407,
0,
0
],
[
0,
4.01201407,
0
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[
-2.00600704,
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[
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Ta",
"Si",
"Si",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
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0
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[
0,
4.051408,
0
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[
0,
0,
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0
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[
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[
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[
0,
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[
0,
0,
0
]
] | 0.000001 | 2.852867 | pbe | true | 22fd045bf6b4e76ed241994977a117f5_119_Y1Ta1Si2Ru1 |
[
"S",
"Sn"
] | 4 | AB | SSn | Sn2 S2 | 2 | [
1,
1,
1
] | 3 | [
[
4.13115485,
0,
0
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[
1.5e-7,
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0
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[
0,
0,
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Sn",
"Sn",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.575532,
2e-8,
0
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[
2e-8,
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0
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[
0,
0,
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] | -17.84242 | [
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0,
0,
0
] | [
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0,
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[
0,
0,
0.00045711
],
[
0,
0,
-0.0021678
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[
0,
0,
0.0021678
]
] | 0 | 0 | pbe | true | 32daddfb5f3a1349362c5768e7f28c2a_129_Sn2S2 |
[
"S",
"Sn"
] | 12 | A2B | S2Sn | S8 Sn4 | 2 | [
1,
1,
1
] | 3 | [
[
-5.26146792,
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0
],
[
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[
0,
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Sn",
"Sn",
"Sn",
"Sn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2018-04-27 20:54:07 | [
0.6666666666666666,
0.3333333333333333
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[
0,
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0
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[
0,
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] | -53.485172 | [
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0,
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0,
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[
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[
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[
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[
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[
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[
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0.01247387,
-0.01247387
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[
-0.01247387,
-0.01247387,
-0.01247387
]
] | 0 | 3.8415 | pbe | true | 59f2b1b179a5e6da00f6b9c1cb4c3b57_227_Sn4S8 |