elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Pd"
] | 34 | A | Pd | Pd1 | 1 | [
1,
1,
1
] | 3 | [
[
5.512902292,
0,
0
],
[
-2.756451146,
4.774313434,
0
],
[
0,
0,
29.952131435
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] | oqmd-9818104 | [
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[
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[
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3... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2024-11-01 00:00:00 | [
1
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[
-0.0... | null | null | pbe | true | 5b806fe077233049f8606fe92dfd03d6_164_Pd34 |
[
"Si"
] | 1 | A | Si | Si1 | 1 | [
1,
1,
1
] | 3 | [
[
2.64831922,
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[
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] | [{"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si"
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1
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] | -4.943989 | [
0
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[
0,
0,
0
]
] | 0 | 0.422191 | pbe | true | d995f1950da9eae2f77fc3401dc03d1b_191_Si1 |
[
"Sm"
] | 2 | A | Sm | Sm2 | 1 | [
1,
1,
1
] | 3 | [
[
1.83916902,
-3.18553479,
0
],
[
1.83916902,
3.18553479,
0
],
[
0,
0,
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] | mp-68 | [
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[
1.83916902,
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] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm"
] | 2023-03-11 07:32:15 | [
1
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0,
0
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[
0,
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0
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[
0,
0,
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]
] | -9.382171 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.104129 | pbe | true | 381d6cb80d9d7c8a5cb0d089b05b62d7_194_Sm2 |
[
"Sn"
] | 1 | A | Sn | Sn1 | 1 | [
1,
1,
1
] | 3 | [
[
3.28495018,
0,
0
],
[
-1.09498339,
3.09708073,
0
],
[
-1.09498339,
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]
] | agm003157128 | [
[
0,
0,
0
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Sn"
] | 2023-11-16 06:57:59 | [
1
] | [
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4.168801,
0,
0
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[
0,
4.168801,
0
],
[
0,
0,
4.168801
]
] | -3.916823 | [
0
] | [
[
0,
0,
0
]
] | 0 | 0.936581 | pbe | true | 0d9c66741379385c4ad6e5ca88890ec4_229_Sn1 |
[
"Y"
] | 4 | A | Y | Y1 | 1 | [
1,
1,
1
] | 3 | [
[
0,
0,
3.704879
],
[
5.701676,
0,
0
],
[
2.850837,
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0
]
] | oqmd-4114926 | [
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[
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],
[
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]
] | [{"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Y"
] | 2024-11-01 00:00:00 | [
1
] | [
[
11.86995,
0,
0
],
[
0,
4.79101,
0
],
[
0,
0,
4.35767
]
] | -25.0601 | [
0,
0,
0,
0
] | [
[
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[
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[
0,
-0.008328,
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],
[
0,
-0.008328,
-0.009338
]
] | -0.017499 | null | pbe | true | 2099d879bfff68ba3e9065ad1df7ca11_64_Y4 |
[
"Ni",
"Ru",
"Si",
"Y"
] | 5 | A2BCD | NiRuSi2Y | Y1 Si2 Ni1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
3.97715259,
0,
0
],
[
0,
3.97715259,
0
],
[
-1.9885763,
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]
] | agm005018180 | [
[
0,
0,
0
],
[
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1.240024035922761
],
[
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[
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2.50493905
],
[
-2.4999999848063226e-9,
1.988576292... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"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",
"Si",
"Si",
"Ni",
"Ru"
] | 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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[
0,
0,
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] | -36.718217 | [
0,
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0
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0,
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0
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[
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[
0,
0,
0.00233314
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.374122 | pbe | true | f353c98f8f1cb88e4b27c144f3267743_119_Y1Si2Ni1Ru1 |
[
"Ag",
"Al"
] | 5 | A3B2 | Ag2Al3 | Al3 Ag2 | 2 | [
1,
1,
1
] | 3 | [
[
2.92826718,
0,
0
],
[
0,
4.02948947,
0
],
[
-1.46413359,
-2.01474474,
7.22004924
]
] | agm003278452 | [
[
1.4641335900000003,
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[
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[
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[
1.4641321258664102,
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],
[
0.0000014641335900668681,
0.0000... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
2.2501278,
0,
0
],
[
0,
2.6404,
0
],
[
0,
0,
2.9976883
]
] | -16.916331 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.00526347
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[
0,
0,
0
],
[
0,
0,
-0.00161098
],
[
0,
0,
0.00161098
]
] | 0 | 1.784205 | pbe | true | 3cff9879fdcb28a45eac0122fd15cb3d_71_Al3Ag2 |
[
"Al",
"Ir",
"Mn"
] | 4 | A2BC | AlIr2Mn | Mn1 Al1 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
4.285433,
0,
0
],
[
0,
4.285433,
0
],
[
-2.1427165,
-2.1427165,
3.03066379
]
] | agm002327019 | [
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0
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[
0,
0,
0
],
[
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0,
1.515331895
],
[
0,
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]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"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"]}] | [
"Ir",
"Ir",
"Al",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.4785893,
0,
0
],
[
0,
1.4785893,
0
],
[
0,
0,
0.87832284
]
] | -32.942713 | [
0.273,
0.273,
-0.002,
3.35
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.000611 | 2.436904 | pbe | true | 711042509da6dbc353780096f9e8b4c6_225_Mn1Al1Ir2 |
[
"Cl",
"Ir",
"Se"
] | 4 | A2BC | Cl2IrSe | Ir1 Se1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.05639241,
0.01918038,
0
],
[
-1.68890722,
4.76603237,
0
],
[
0,
0,
2.95621053
]
] | agm003915704 | [
[
2.528196205,
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[
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1.478105265
],
[
0,
0,
0
],
[
1.683742595,
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0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Se",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.22381535,
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0
],
[
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0.2048931,
0
],
[
0,
0,
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]
] | -11.558585 | [
0.001,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000894 | 5.06656 | pbe | true | 264923b42683e168b028af0ce247dca3_65_Ir1Se1Cl2 |
[
"Ni",
"S",
"Ta",
"U"
] | 20 | A12B4C3D | Ni4S12Ta3U | U1 Ta3 Ni4 S12 | 4 | [
1,
1,
1
] | 3 | [
[
7.89336541,
-0.14331178,
-0.1990992
],
[
-2.0409435,
7.62629041,
-0.1990992
],
[
-2.0409435,
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]
] | agm004708687 | [
[
0,
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0
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[
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[
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[
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3.086151219013352
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[
6.178572293050873,
-0.9050722232421405,
3.... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"U",
"Ta",
"Ta",
"Ta",
"Ni",
"Ni",
"Ni",
"Ni",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.15,
0.05
] | [
[
-1.2716845,
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0.00638834
],
[
0.00459833,
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],
[
0.00638834,
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]
] | -129.879854 | [
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-0.048,
0.412,
0.412,
0.412,
0.393,
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0.072,
0.072,
0.072,
0.062,
0.062,
0.062,
0.062,
0.062,
0.062,
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0.037
] | [
[
0,
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0
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0
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[
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[
0,
0.00654223,
... | 0.283031 | 20.704353 | pbe | true | 8f12adceaff853b032fbf222e06de9e7_155_U1Ta3Ni4S12 |
[
"Ga",
"H",
"S",
"Si"
] | 10 | A2BCD | GaHSSi2 | Ga2 Si4 H2 S2 | 4 | [
1,
1,
1
] | 3 | [
[
6.73617283,
0,
-0.00051624
],
[
0,
3.87456982,
0
],
[
-1.77606022,
0,
6.7393056
]
] | agm002085586 | [
[
2.921640772485691,
0,
4.124068029195931
],
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3.809670882485691,
1.93728491,
0.7544152291959312
],
[
-1.2780975351493664,
0,
6.225812810009395
],
[
-0.3900674251493663,
1.93728491,
2.856160010009395
],
[
5.337057789407746,
0,
3.79841344804... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Si",
"Si",
"Si",
"Si",
"H",
"H",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.3952262,
0,
-0.02246512
],
[
0,
2.324897,
0
],
[
-0.02246534,
0,
1.9344468
]
] | -42.69886 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00108718,
0,
0.01200656
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[
-0.00108718,
0,
0.01200656
],
[
0.00232482,
0,
0.00031552
],
[
0.00232482,
0,
0.00031552
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[
0.00248738,
0,
0.0040795
],
[
0.00248738,
0,
0.0040795
],
[
-0.00179791,
0,
-0.0... | -0 | -0.012945 | pbe | true | afbeaae9c9af5ad9c395f39bbd0dcad1_8_Ga2Si4H2S2 |
[
"Ga",
"Ir",
"S",
"Sn"
] | 5 | A2BCD | GaIrS2Sn | Ga1 Sn1 Ir1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
3.46288382,
0,
-0.05853915
],
[
0,
7.13979026,
0
],
[
-1.67389557,
0,
4.49941216
]
] | agm002128690 | [
[
-0.7281157601608597,
5.2223631727466735,
3.085955734585522
],
[
-0.7281157601608597,
1.917427087253326,
3.085955734585522
],
[
1.005633826821213,
3.56989513,
3.1880327972479225
],
[
0.986728996536971,
0,
0.4843150575327696
],
[
0.9956790250451416... | [{"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"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"S",
"S",
"Ir",
"Sn",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.7697544,
0,
-0.16186383
],
[
0,
1.800765,
0
],
[
-0.16186386,
0,
1.7465693
]
] | -25.144621 | [
0,
0,
0,
0,
0
] | [
[
-0.00102041,
-0.00352995,
0.00020597
],
[
-0.00102041,
0.00352995,
0.00020597
],
[
-0.00024231,
0,
-0.00067461
],
[
0.00151525,
0,
0.00209511
],
[
0.00076787,
0,
-0.00183243
]
] | -0.000001 | 2.39227 | pbe | true | e120a51af27e630a4af1242dfc9a4463_6_Ga1Sn1Ir1S2 |
[
"Cl",
"Ir",
"Se"
] | 4 | A2BC | ClIr2Se | Ir2 Se1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.16045756,
3.16045756
],
[
3.16045756,
0,
3.16045756
],
[
3.16045756,
3.16045756,
0
]
] | agm002661594 | [
[
1.58022878,
1.58022878,
1.58022878
],
[
4.74068634,
4.74068634,
4.74068634
],
[
3.16045756,
3.16045756,
3.16045756
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Se",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.2901342,
0,
0
],
[
0,
1.2901342,
0
],
[
0,
0,
1.2901342
]
] | -19.507239 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 | 5.555598 | pbe | true | 37d6d0a17927b507dd49c58f175e9bc9_225_Ir2Se1Cl1 |
[
"Cl",
"Os",
"Ta"
] | 4 | A2BC | ClOs2Ta | Ta1 Os2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.84299469,
0,
0
],
[
0,
2.84299469,
0
],
[
0,
0,
9.14569273
]
] | agm004260896 | [
[
1.421497345,
1.421497345,
6.136080296860161
],
[
0,
0,
0.7265344706696911
],
[
1.421497345,
1.421497345,
2.389347528086438
],
[
0,
0,
4.466576890840638
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Cl",
"Os",
"Os",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.4680364,
0,
0
],
[
0,
3.4680364,
0
],
[
0,
0,
3.5713692
]
] | -35.127653 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00296087
],
[
0,
0,
-0.01152462
],
[
0,
0,
0.00923631
],
[
0,
0,
0.00524918
]
] | 0 | 2.842084 | pbe | true | 0424626ca69d1a9e1d7559b581863c83_99_Ta1Os2Cl1 |
[
"Cl",
"Os",
"Te"
] | 3 | ABC | ClOsTe | Te1 Os1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.54222918,
0,
0
],
[
2.27111459,
3.93368586,
0
],
[
2.27111459,
1.31122862,
3.70871459
]
] | agm003892213 | [
[
6.8133437699999995,
3.93368586,
2.7815359425
],
[
0,
0,
0
],
[
4.54222918,
2.62245724,
1.854357295
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cl",
"Os",
"Te"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.6087731,
0,
0
],
[
0,
1.6087731,
0
],
[
0,
0,
1.6087731
]
] | -10.688985 | [
0.058,
1.303,
-0.098
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.364437 | 5.449255 | pbe | true | 23487e2aa527590aa8f3d5aed81cb1c9_216_Te1Os1Cl1 |
[
"Ba",
"Gd"
] | 4 | AB | BaGd | Ba2 Gd2 | 2 | [
1,
1,
1
] | 3 | [
[
4.07338241,
0,
0.21206605
],
[
0,
4.65745958,
0
],
[
-0.50349639,
0,
9.6597978
]
] | agm001923939 | [
[
0.7280891624053747,
3.493094685,
5.6317212410530155
],
[
2.8417968575946246,
1.164364895,
4.240142608946984
],
[
0.9327107265415405,
3.493094685,
1.6614602189383254
],
[
2.6371752934584594,
1.164364895,
8.210403631061675
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}] | [
"Gd",
"Gd",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.2125175,
0,
-0.01362711
],
[
0,
1.2821326,
0
],
[
-0.01362722,
0,
1.0731885
]
] | -31.404755 | [
7.366,
7.366,
-0.003,
-0.003
] | [
[
-0.00045727,
0,
-0.00598521
],
[
0.00045727,
0,
0.00598521
],
[
0.00147747,
0,
0.0003754
],
[
-0.00147747,
0,
-0.0003754
]
] | 15.519144 | 8.21937 | pbe | true | 38c25851f6b2f807b908843940eeaec8_59_Ba2Gd2 |
[
"Ba",
"Hg"
] | 4 | A3B | Ba3Hg | Ba3 Hg1 | 2 | [
1,
1,
1
] | 3 | [
[
4.28220648,
0.01591338,
0
],
[
-0.01364683,
4.28226774,
0
],
[
0,
0,
11.07971036
]
] | agm003190407 | [
[
2.134279825,
2.14909056,
2.76992759
],
[
0,
0,
0.7783682667034048
],
[
2.134279825,
2.14909056,
8.30978277
],
[
0,
0,
4.761486913296595
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}] | [
"Hg",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
0.702916,
-0.0312213,
0
],
[
-0.0312213,
0.70250255,
0
],
[
0,
0,
0.6799196
]
] | -7.116921 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00263528
],
[
0,
0,
0
],
[
0,
0,
-0.00263528
]
] | -0.000694 | 5.799397 | pbe | true | 6612b148e81c64a333de456ad6b16e4f_123_Ba3Hg1 |
[
"Ba",
"Mg"
] | 5 | A4B | BaMg4 | Ba1 Mg4 | 2 | [
1,
1,
1
] | 3 | [
[
6.59690363,
0,
0
],
[
0,
6.59690363,
0
],
[
0,
0,
6.59690428
]
] | agm006186500 | [
[
0,
0,
0
],
[
3.298451815,
0,
3.29845214
],
[
0,
3.298451815,
3.29845214
],
[
3.298451815,
3.298451815,
0
],
[
3.298451815,
3.298451815,
3.29845214
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
0.28922093,
0,
0
],
[
0,
0.28922093,
0
],
[
0,
0,
0.289221
]
] | -3.14702 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000018 | 5.130549 | pbe | true | a2baa5e61d07e8a9b3234ec6be702078_221_Ba1Mg4 |
[
"Ba",
"Mn"
] | 4 | AB | BaMn | Ba2 Mn2 | 2 | [
1,
1,
1
] | 3 | [
[
4.06260461,
0,
0
],
[
-2.0313023,
3.51831879,
0
],
[
0,
0,
10.23149097
]
] | agm003901266 | [
[
0,
0,
0
],
[
0,
0,
5.115745485
],
[
-1.697968974854502e-8,
2.345545871727729,
2.5578727425
],
[
2.0313023269796897,
1.1727729182722706,
7.6736182274999996
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Ba",
"Ba",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.38184163,
0,
0
],
[
0,
0.38184163,
0
],
[
0,
0,
0.8687896
]
] | -18.533679 | [
-0.13,
-0.13,
4.026,
4.026
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.821857 | 5.6002 | pbe | true | 1c2231c16e05bc631ff1bc67814dc17d_194_Ba2Mn2 |
[
"Be",
"Mn"
] | 4 | AB | BeMn | Mn2 Be2 | 2 | [
1,
1,
1
] | 3 | [
[
7.76142082,
-0.00625544,
-0.00367154
],
[
7.38234432,
2.39597258,
-0.00367154
],
[
7.38234432,
1.16494905,
2.09370289
]
] | agm004077846 | [
[
0.0044311109918766,
0.0006992383862349,
0.0004104078382251
],
[
16.890150984008123,
2.6653004041137653,
1.5643594496617748
],
[
11.263432492855642,
1.7773927067520063,
1.0432148932540137
],
[
5.6311496021443554,
0.8886069357479937,
0.5215549642459862
]... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
9.519385,
0.03681506,
0.02160806
],
[
0.03681506,
9.291896,
0.0034098
],
[
0.02160806,
0.0034098,
9.288088
]
] | -25.497959 | [
0,
0,
0,
0
] | [
[
-0.00801821,
-0.00126529,
-0.00074264
],
[
0.00801821,
0.00126529,
0.00074264
],
[
-0.00888618,
-0.00140226,
-0.00082303
],
[
0.00888618,
0.00140226,
0.00082303
]
] | 0 | 2.104596 | pbe | true | 1bbce4f9748a6756318f454739d4feb1_166_Mn2Be2 |
[
"Be",
"Ni"
] | 4 | A3B | BeNi3 | Be1 Ni3 | 2 | [
1,
1,
1
] | 3 | [
[
3.43183267,
0,
0
],
[
0,
3.43183267,
0
],
[
0,
0,
3.43183267
]
] | agm003163076 | [
[
0,
1.715916335,
1.715916335
],
[
1.715916335,
0,
1.715916335
],
[
1.715916335,
1.715916335,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Ni",
"Ni",
"Ni",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
-14.310422,
0,
0
],
[
0,
-14.310422,
0
],
[
0,
0,
-14.310422
]
] | -21.733332 | [
0.408,
0.408,
0.408,
-0.018
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.144556 | 3.618112 | pbe | true | 6b2e7d97c14013d7dbbd34bf69ef23de_221_Be1Ni3 |
[
"Be",
"P"
] | 20 | A3B2 | Be3P2 | Be12 P8 | 2 | [
1,
1,
1
] | 3 | [
[
18.33476007,
0,
0
],
[
-9.16738004,
15.87836799,
0
],
[
0,
0,
4.75832841
]
] | agm1000019861 | [
[
5.712376652524433,
9.92513895582959,
4.442652528622598
],
[
2.2995844751756165,
7.9237276740311735,
4.44250654310698
],
[
5.740294534559886,
5.968674716632682,
4.441397329171324
],
[
3.453633220855029,
5.954850533109548,
2.0481303428464823
],
[
6... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
-0.28656906,
0.01286696,
-0.00248471
],
[
0.01286699,
-0.27666008,
0.00038907
],
[
-0.00248473,
0.00038907,
-0.13139609
]
] | -87.122625 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00401761,
-0.00203216,
0.00636157
],
[
0.00096289,
0.00416148,
0.00565261
],
[
-0.00564354,
-0.00089727,
0.00705278
],
[
-0.0064843,
-0.00062682,
0.00219017
],
[
0.00085037,
-0.00420061,
0.00241242
],
[
0.00427778,
0.0047370... | 0.000001 | 1.450135 | pbe | true | 559bb36cabb35e82a5e1c983a92f4652_174_Be12P8 |
[
"Cl",
"Os",
"Y"
] | 4 | A2BC | ClOsY2 | Y2 Os1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.58882267,
0,
0
],
[
0,
3.5298859,
0.00125904
],
[
0,
-0.00179867,
4.57085911
]
] | agm004137885 | [
[
0,
1.3246842805874157,
1.7140803131467426
],
[
2.794411335,
3.0850984975719613,
4.0009571916802305
],
[
0,
3.089084346433403,
4.00013197336707
],
[
2.794411335,
1.3213509857060781,
1.7151258968185463
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Cl",
"Os",
"Y",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.2799191,
0,
0
],
[
0,
1.2852001,
0.02017421
],
[
0,
0.02017421,
0.9278002
]
] | -28.379087 | [
0,
0,
0,
0
] | [
[
0,
-0.00107603,
0.0012872
],
[
0,
0.00264606,
-0.0021315
],
[
0,
-0.00135905,
0.00132245
],
[
0,
-0.00021099,
-0.00047815
]
] | 0.00002 | 2.265007 | pbe | true | ed0c26ca2f76a34dde309de0ed0f39cc_47_Y2Os1Cl1 |
[
"Ce",
"Pm",
"Y"
] | 8 | A4B3C | CePm4Y3 | Ce1 Pm4 Y3 | 3 | [
1,
1,
1
] | 3 | [
[
3.42141552,
1.1e-7,
-0.43168895
],
[
-0.17373496,
6.74413252,
-1.37697088
],
[
-0.23380978,
-1.04053979,
11.92124084
]
] | agm006037166 | [
[
-0.08686748,
3.37206626,
-0.68848544
],
[
0.2116686387855996,
5.68639192055047,
1.677609061920362
],
[
2.8022021412144005,
0.017200919449529693,
8.434971948079637
],
[
1.71070776,
5.5e-8,
-0.215844475
],
[
2.3827204292536015,
1.10756440988240... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Ce",
"Pm",
"Pm",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.375
] | [
[
0.65403664,
0.00133179,
0.01405445
],
[
0.00133184,
0.5605311,
0.01055502
],
[
0.01405445,
0.01055467,
0.76365525
]
] | -42.795045 | [
0.046,
0.014,
0.014,
0.737,
-0.02,
-0.02,
0.004,
0.004
] | [
[
0,
0,
0
],
[
0.00022714,
0.00279228,
0.0018002
],
[
-0.00022714,
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],
[
0,
0,
0
],
[
0.00028478,
0.00197342,
0.00225707
],
[
-0.00028478,
-0.00197342,
-0.00225707
],
[
-0.00015643,
0.00178... | 1.003463 | 16.311344 | pbe | true | 59b90427c86666de08d81ebe423b4758_12_Ce1Pm4Y3 |
[
"Be",
"Re"
] | 12 | A2B | Be2Re | Be8 Re4 | 2 | [
1,
1,
1
] | 3 | [
[
5.39512477,
0,
0
],
[
0,
5.39512477,
0
],
[
0,
0,
5.39512477
]
] | agm005509258 | [
[
0,
0,
0
],
[
2.697562385,
2.697562385,
0
],
[
2.697562385,
0,
2.697562385
],
[
0,
2.697562385,
2.697562385
],
[
3.35416455351709,
3.35416455351709,
2.04096021648291
],
[
2.04096021648291,
2.04096021648291,
3.35416455351709... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Re",
"Re",
"Re",
"Re",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
1.1211061,
0,
0
],
[
0,
1.1211061,
0
],
[
0,
0,
1.1211061
]
] | -62.94317 | [
0.153,
0.153,
0.153,
0.153,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00597121,
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0.00597121
],
[
0.00597121,
0.00597121,
-0.00597121
],
[
-0.00597121,
0.00597121,
-0.00597121
],
[
0.00597121,
-0.00... | 0.643349 | 9.329446 | pbe | true | 5582dd9c5c10808069022acd6021410c_205_Be8Re4 |
[
"Be",
"Ru"
] | 4 | A3B | BeRu3 | Be1 Ru3 | 2 | [
1,
1,
1
] | 3 | [
[
2.72290841,
0,
0
],
[
0,
3.75237055,
0
],
[
0,
0,
5.06042641
]
] | agm003945537 | [
[
1.361454205,
1.876185275,
3.867052414551296
],
[
0,
0,
2.530213205
],
[
1.361454205,
1.876185275,
1.193373995448704
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Ru",
"Ru",
"Ru",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.2249374,
0,
0
],
[
0,
1.854042,
0
],
[
0,
0,
1.0014604
]
] | -31.347512 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00089744
],
[
0,
0,
0
],
[
0,
0,
0.00089744
],
[
0,
0,
0
]
] | 0.00008 | 3.856486 | pbe | true | 60c7681ee02797927d2b542dfb53b643_47_Be1Ru3 |
[
"Cl",
"Rh",
"Tc"
] | 4 | A2BC | ClRhTc2 | Tc2 Rh1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.82424578,
-0.00160396,
0
],
[
-1.40845629,
2.44798237,
0
],
[
0,
0,
8.87013073
]
] | agm003908853 | [
[
0,
0,
4.333890613763551
],
[
0.707894745,
1.223189205,
6.696079250935845
],
[
0,
0,
0.037831284966064596
],
[
0.707894745,
1.223189205,
2.2373951227371527
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Cl",
"Rh",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.421638,
0.15574668,
0
],
[
0.15574668,
6.6006217,
0
],
[
0,
0,
6.9302487
]
] | -28.070379 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.0047689
],
[
0,
0,
-0.00070687
],
[
0,
0,
-0.00089625
],
[
0,
0,
0.00637201
]
] | -0.000002 | 4.542373 | pbe | true | 3abd9a2496e2f6944e5541abbde15bd4_35_Tc2Rh1Cl1 |
[
"Br",
"Cd"
] | 4 | AB | BrCd | Cd2 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
5.47800442,
0,
0
],
[
0,
8.07703479,
0
],
[
0,
0,
15.00619069
]
] | agm2000121642 | [
[
2.73900221,
5.825363454935145,
7.503095345
],
[
0,
1.786846059935145,
7.503095345
],
[
0,
7.210260320915075,
7.506190671953626
],
[
0,
4.440466508184868,
7.500000018046374
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.0057758,
0,
0
],
[
0,
0.26940033,
0.00017552
],
[
0,
0.00017549,
-0.02324287
]
] | -6.402399 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00935806,
-0.00136703
],
[
0,
0.00935806,
0.00136703
]
] | -0.000002 | 1.161569 | pbe | true | 4306f8334e8492ab741034d5a671b521_47_Cd2Br2 |
[
"Br",
"Li"
] | 4 | AB | BrLi | Li2 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
4.24484808,
0,
0
],
[
0,
7.38909186,
0
],
[
0,
0,
15
]
] | agm2000025918 | [
[
1.0580918019703152,
4.13448137570661,
7.5
],
[
3.1867562780296845,
0.43993544570661,
7.5
],
[
1.0644507541880783,
6.590098273540409,
7.5
],
[
3.1803973258119216,
2.89555234354041,
7.5
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.11641097,
0,
0
],
[
0,
0.05366645,
0
],
[
0,
0,
-0.07542208
]
] | -12.940994 | [
0,
0,
0,
0
] | [
[
0.00112866,
-0.0093048,
0
],
[
-0.00112866,
-0.0093048,
0
],
[
0.00023148,
0.0093048,
0
],
[
-0.00023148,
0.0093048,
0
]
] | 0.000119 | 0 | pbe | true | 222858369330c52eac4b09649622753c_26_Li2Br2 |
[
"Br",
"Rh"
] | 4 | A3B | Br3Rh | Rh1 Br3 | 2 | [
1,
1,
1
] | 3 | [
[
3.6685122,
0,
0
],
[
0,
6.96591289,
0.50056907
],
[
0,
4.74219623,
5.12396863
]
] | agm004112343 | [
[
1.8342561,
2.92702728,
1.406134425
],
[
0,
1.3899398608124174,
0.6664340710457116
],
[
1.8342561,
8.78108184,
4.218403275
],
[
0,
4.464114699187583,
2.1458347789542884
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
1.9384159,
0,
0
],
[
0,
1.9991823,
-0.02545493
],
[
0,
-0.02545497,
1.9954722
]
] | -13.384377 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0.00304439,
0.00253122
],
[
0,
0,
0
],
[
0,
-0.00304439,
-0.00253122
]
] | -0.000002 | 4.443958 | pbe | true | 4276e20576efe2ce37372c537801377a_65_Rh1Br3 |
[
"Br",
"Rh"
] | 4 | A3B | Br3Rh | Rh1 Br3 | 2 | [
1,
1,
1
] | 3 | [
[
7.79372993,
0.00000483,
0.00000291
],
[
6.86804614,
3.68404242,
0.00000291
],
[
6.86804614,
1.72572589,
3.2548485
]
] | agm004113397 | [
[
0,
0,
0
],
[
15.641276752913521,
3.9301652390755155,
2.364630637121093
],
[
10.764911105,
2.70488657,
1.62742716
],
[
5.888545457086477,
1.4796079009244845,
0.8902236828789072
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
2.6899905,
-0.03939496,
-0.02370245
],
[
-0.03939496,
2.836876,
-0.00595569
],
[
-0.02370245,
-0.00595569,
2.8431914
]
] | -12.595973 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00311767,
-0.00078337,
-0.00047133
],
[
0,
0,
0
],
[
0.00311767,
0.00078337,
0.00047133
]
] | -0.000001 | 0.372035 | pbe | true | 818633e599e86ff4be3bc8a2132d3003_166_Rh1Br3 |
[
"Cl",
"P",
"Re"
] | 5 | A3BC | ClPRe3 | Re3 P1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.45769044,
0,
0
],
[
0,
4.45769044,
0
],
[
0,
0,
4.45769044
]
] | agm002572993 | [
[
0,
2.22884522,
0
],
[
0,
0,
2.22884522
],
[
2.22884522,
0,
0
],
[
0,
0,
0
],
[
2.22884522,
2.22884522,
2.22884522
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Re",
"Re",
"Re",
"P",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.3040311,
0,
0
],
[
0,
3.3040311,
0
],
[
0,
0,
3.3040311
]
] | -36.460251 | [
-0.002,
-0.001,
0.003,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000053 | 9.990487 | pbe | true | df2cc88bb8a93d2cfa1cb34f2a23b9d7_221_Re3P1Cl1 |
[
"Cl",
"Pb",
"Ti"
] | 8 | A2BC | ClPbTi2 | Ti4 Pb2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.05738407,
0,
0
],
[
0,
5.05738407,
0
],
[
2.52869203,
2.52869203,
7.55225873
]
] | agm002816760 | [
[
0,
0,
0
],
[
5.0573840675,
2.5286920325000004,
3.776129365
],
[
2.528692035,
2.528692035,
0
],
[
2.5286920325000004,
5.0573840675,
3.776129365
],
[
3.2799955173069026,
1.2643460162500002,
1.8880646825
],
[
1.7773885501930977,
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Pb",
"Pb",
"Cl",
"Cl",
"Ti",
"Ti",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.476168,
0,
0
],
[
0,
2.476168,
0
],
[
0,
0,
2.5892143
]
] | -40.964642 | [
-0.011,
-0.011,
-0.015,
-0.015,
0.576,
0.576,
0.576,
0.576
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00381612,
0,
0
],
[
0.00381612,
0,
0
],
[
0,
0.00381612,
0
],
[
0,
-0.00381612,
0
]
] | 2.743867 | 9.294554 | pbe | true | 36c027c0a361570671f489bccd1aa3ea_122_Ti4Pb2Cl2 |
[
"Br",
"Rh"
] | 4 | AB | BrRh | Rh2 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
3.54292679,
0,
0
],
[
-1.77146339,
3.0682646,
0
],
[
0,
0,
7.82840838
]
] | agm004449761 | [
[
-1.4381300819241577e-8,
2.045509743560882,
5.452035833483647
],
[
1.7714634143813008,
1.022754856439118,
1.5378316434836472
],
[
-1.4381300819241577e-8,
2.045509743560882,
3.018302033676353
],
[
1.7714634143813008,
1.022754856439118,
6.932506223676352
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Rh",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0
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[
0,
5.4902296,
0
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[
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6.2979836
]
] | -16.164471 | [
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[
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[
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[
0,
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[
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0,
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] | -0.000003 | 2.3954 | pbe | true | f18d8e484bd671fbe0324bddb07c7778_186_Rh2Br2 |
[
"C",
"Co"
] | 4 | A3B | CCo3 | Co3 C1 | 2 | [
1,
1,
1
] | 3 | [
[
6.56576349,
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[
6.02322358,
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[
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"C",
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"Co",
"Co"
] | 2023-11-16 06:57:59 | [
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[
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] | -29.248748 | [
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1.799,
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[
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[
0,
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[
-0.00117114,
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] | 2.666522 | 4.911433 | pbe | true | 77a0cf2ef786e5d26777405df3b00970_166_Co3C1 |
[
"Np",
"O",
"Rb",
"Si"
] | 20 | A6B2CD | NpO6RbSi2 | Rb2 Np2 Si4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
7.32107398,
0.51814945,
0.77387526
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[
-0.38205595,
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[
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] | agm004944359 | [
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[
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0... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
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0.1,
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[
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[
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[
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[
0.... | 8 | 17.332193 | pbe | true | 2679e0347107370aeec62f93401feee8_15_Rb2Np2Si4O12 |
[
"C",
"W"
] | 5 | A4B | C4W | W1 C4 | 2 | [
1,
1,
1
] | 3 | [
[
-1.87772938,
1.87772938,
2.81554082
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[
1.87772938,
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[
1.87772938,
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[
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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": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"W",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
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[
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[
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[
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] | -38.262462 | [
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[
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[
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[
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[
0,
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[
0,
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] | -0.000025 | 2.221413 | pbe | true | ede50880350b59a5fc87c4a90cfb59a2_139_W1C4 |
[
"C",
"W"
] | 6 | AB | CW | W3 C3 | 2 | [
1,
1,
1
] | 3 | [
[
4.225388,
0,
0
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[
0,
4.225388,
0
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[
0,
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4.225388
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] | agm005455535 | [
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[
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[
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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": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"W",
"W",
"W",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
0,
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[
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] | -62.456248 | [
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[
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[
0,
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[
0,
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0
]
] | -0.000005 | 2.872258 | pbe | true | 1e7efe4aaeb70fa49c70bd3ae38eed7a_221_W3C3 |
[
"Ca",
"Pb"
] | 48 | A5B3 | Ca5Pb3 | Ca30 Pb18 | 2 | [
1,
1,
1
] | 3 | [
[
16.39397592,
0,
0
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[
-8.19698806,
14.19759956,
0
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[
0,
0,
6.91631542
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] | agm003251434 | [
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10.441718069896492,
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[
... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
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"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"... | 2023-11-16 06:57:59 | [
0.625,
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[
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[
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[
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[
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-0.0006... | -0.000002 | 22.497902 | pbe | true | 7c8751563c8abfb1483d6d6d9df63f4f_186_Ca30Pb18 |
[
"Ca",
"Se"
] | 4 | AB | CaSe | Ca2 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
16.58742289,
0,
0
],
[
-8.29371144,
14.3651296,
0
],
[
0,
0,
5.47327296
]
] | agm1000001631 | [
[
4.575169938183803,
6.038549581119839,
2.73663648
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[
3.7202051473951196,
8.327071737266367,
0
],
[
3.585790624866795,
8.667528469114881,
2.73663648
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[
4.706257272491397,
5.6971092688476155,
0
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.02361555,
0.00178633,
0
],
[
0.00178634,
-0.03059907,
0
],
[
0,
0,
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]
] | -16.01981 | [
0,
0,
0,
0
] | [
[
-0.00272642,
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0
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[
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0
],
[
0.00118472,
0.0013259,
0
],
[
0.00188621,
-0.00145533,
0
]
] | 0.000003 | 0 | pbe | true | 9277b78edf95df27a2917eac652de8af_11_Ca2Se2 |
[
"Cl",
"Pb",
"Tl"
] | 4 | A2BC | ClPb2Tl | Tl1 Pb2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.4860163,
-0.00960536,
-1e-8
],
[
0.03976161,
5.48588061,
-1e-8
],
[
-2.76288722,
-2.7381359,
3.86853115
]
] | agm003914307 | [
[
2.7430090175000004,
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1.934265565
],
[
0,
0,
0
],
[
0.019881672499999947,
2.7429411674999997,
1.934265565
],
[
2.762888955,
2.738137625,
-1e-8
]
] | [{"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": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Cl",
"Pb",
"Pb",
"Tl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.7162297,
-0.15419981,
0.00000174
],
[
-0.15419981,
3.7190049,
0.00000172
],
[
0.00000174,
0.00000172,
3.8718283
]
] | -12.480116 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.602157 | pbe | true | c8f4f2ddfd5f0709ed99cc95484e5d1d_119_Tl1Pb2Cl1 |
[
"Al",
"Ir",
"Mn"
] | 4 | A2BC | AlIrMn2 | Mn2 Al1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
8.39161672,
-0.0223717,
-0.01314502
],
[
7.95031052,
2.68557152,
-0.01314502
],
[
7.95031052,
1.29564067,
2.35239929
]
] | agm003969304 | [
[
18.213146557364194,
2.968147387406333,
1.744004364573225
],
[
12.185922440336892,
1.9859069239080798,
1.1668660247894027
],
[
24.196505694823504,
3.9432392934549836,
2.3169424023621374
],
[
6.135019707475411,
0.9998076202306038,
0.5874603332752351
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"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"]}] | [
"Ir",
"Al",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.665443,
-0.02800317,
-0.01645392
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[
-0.02800317,
2.8327124,
-0.00268145
],
[
-0.01645392,
-0.00268145,
2.8357005
]
] | -31.391542 | [
0.125,
0.022,
2.661,
-1.99
] | [
[
0.00994033,
0.00161995,
0.00095184
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[
-0.00041235,
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[
0.00187413,
0.00030542,
0.00017946
],
[
-0.01140211,
-0.00185817,
-0.00109181
]
] | 0.905266 | 4.654135 | pbe | true | f0d4bc8558b4fb7761af2860bd8ad9cb_160_Mn2Al1Ir1 |
[
"Cl",
"Re",
"Y"
] | 4 | A2BC | Cl2ReY | Y1 Re1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
1.83597267,
0,
9.04447238
],
[
-0.91798634,
1.58999898,
9.04447238
],
[
-0.91798634,
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9.04447238
]
] | agm002761066 | [
[
0,
0,
0
],
[
-4.999999969612645e-9,
0,
13.56670857
],
[
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24.39825608860687
],
[
-1.0080414899331896e-9,
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2.735161051393131
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Re",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
10.055821,
0,
0
],
[
0,
10.055821,
0
],
[
0,
0,
9.2226305
]
] | -20.860184 | [
0,
-0.001,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.03959711
],
[
0,
0,
0.03959711
]
] | -0.001738 | 5.549774 | pbe | true | 5b86a40324d73ad07592d6597eeb0013_166_Y1Re1Cl2 |
[
"Cd",
"F"
] | 4 | AB | CdF | Cd2 F2 | 2 | [
1,
1,
1
] | 3 | [
[
3.35670858,
0.06488911,
0.13900615
],
[
1.61232793,
3.1010592,
0.19556457
],
[
1.23724828,
0.50335168,
8.20942867
]
] | agm002061743 | [
[
3.5445115558861655,
2.3246946630774614,
4.533865949573532
],
[
5.10870137470454,
3.2122623831574133,
6.925071162071654
],
[
3.737855248051251,
2.554767709036852,
1.628835073676983
],
[
1.842152335180563,
1.1859012393241817,
5.562570331668884
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"F",
"F",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.2119831,
-0.01397454,
0.34010184
],
[
-0.01397474,
1.1455944,
0.4783722
],
[
0.34010178,
0.47837186,
1.4064249
]
] | -11.582549 | [
0,
0,
0,
0
] | [
[
0.00245996,
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[
-0.00016123,
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0.00297994
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[
-0.00161099,
-0.00144121,
-0.00107288
],
[
-0.00068774,
-0.0024615,
-0.00169068
]
] | 0 | 0.804144 | pbe | true | 26e084c82854b24e3ad13f9b9a13bef9_1_Cd2F2 |
[
"Cd",
"Hf"
] | 2 | AB | CdHf | Hf1 Cd1 | 2 | [
1,
1,
1
] | 3 | [
[
2.97989639,
0.01782115,
0
],
[
1.47417229,
2.58853038,
0
],
[
0,
0,
17.71820806
]
] | agm2000121713 | [
[
3.5080397370063428,
1.7766839983619414,
10.218208059921437
],
[
2.0283241311843776,
0.9071550414198299,
7.500000000078561
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}] | [
"Hf",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.1881982,
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0.09559149
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[
0.0492085,
1.3469806,
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],
[
0.09559164,
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]
] | -9.386528 | [
0.075,
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] | [
[
0.00299421,
-0.00018776,
-0.001551
],
[
-0.00299421,
0.00018776,
0.001551
]
] | 0.14111 | 2.704747 | pbe | true | b8c71f02c589566de53e898e3f2ea984_156_Hf1Cd1 |
[
"Cd",
"Mg"
] | 4 | A3B | CdMg3 | Mg3 Cd1 | 2 | [
1,
1,
1
] | 3 | [
[
5.47581774,
-0.0357366,
-0.12855411
],
[
4.51275092,
3.1017634,
-0.12855411
],
[
-11.19487767,
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5.50666839
]
] | agm003163409 | [
[
7.1400894657378675,
2.191675946407415,
1.1036834390303074
],
[
-5.597438835,
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[
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],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Mg",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.9163766,
-0.14532544,
0.0630075
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[
-0.14532544,
2.3452127,
0.01934038
],
[
0.06300711,
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2.5613806
]
] | -5.901863 | [
0,
0,
0,
0
] | [
[
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0.00213777
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[
0,
0,
0
],
[
0.00175939,
0.00054005,
-0.00213777
],
[
0,
0,
0
]
] | 0 | 1.2801 | pbe | true | b277ba89929b11f8d8323b91e57b90fd_12_Mg3Cd1 |
[
"Ag",
"Cu"
] | 5 | A3B2 | Ag2Cu3 | Ag2 Cu3 | 2 | [
1,
1,
1
] | 3 | [
[
-1.383257729,
1.383257729,
9.267411321
],
[
1.383257729,
-1.383257729,
9.267411321
],
[
1.383257729,
1.383257729,
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]
] | oqmd-9963699 | [
[
5.01463384477943e-18,
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3.509440000000001
],
[
1.0189845902862658e-16,
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[
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0,
0
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[
5.059242738748006e-17,
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7.69574
],
[
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2.04... | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ag",
"Ag",
"Cu",
"Cu",
"Cu"
] | 2024-11-01 00:00:00 | [
0.4,
0.6
] | [
[
51.37366466,
0,
0
],
[
0,
51.37366466,
0
],
[
0,
0,
34.26735281
]
] | -16.4906 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.004331
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[
0,
0,
0
],
[
0,
0,
-0.049485
],
[
0,
0,
0.049485
]
] | null | null | pbe | true | d1cdf3650a07c9e5af80f07971c8139f_139_Cu3Ag2 |
[
"Al",
"Cl"
] | 4 | AB | AlCl | Al2 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
3.43630971,
0,
0
],
[
-1.71815485,
2.9759315,
0
],
[
0,
0,
8.91457581
]
] | agm003987693 | [
[
0,
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[
1.7181548738482155,
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[
0,
0,
3.6465260448354595
],
[
1.7181548738482155,
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]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
0
],
[
0,
-0.22451071,
0
],
[
0,
0,
0.163367
]
] | -13.586162 | [
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0,
0,
0
] | [
[
0,
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[
0,
0,
-0.00608826
],
[
0,
0,
-0.00159476
],
[
0,
0,
0.00159476
]
] | 0 | 1.414571 | pbe | true | 46fb8455ff89a99f053d47c5527f3750_164_Al2Cl2 |
[
"Np",
"O",
"W",
"Zn"
] | 10 | A6B2CD | Np2O6WZn | Np2 Zn1 W1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.65561296,
0,
0
],
[
2.82780648,
4.8979045,
0
],
[
2.82780648,
1.63263483,
4.61778865
]
] | agm002303962 | [
[
2.82780648,
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1.1544471625
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[
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[
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[
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2.4450836539530743,
3.46881250... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Np",
"Np",
"Zn",
"O",
"O",
"O",
"O",
"O",
"O",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
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0,
0
],
[
0,
0.7300525,
0
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[
0,
0,
0.7300525
]
] | -82.553752 | [
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4.22,
0.006,
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1.321
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[
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[
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[
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0.00076152
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[
-0.00093267,
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[
0... | 9.999998 | 17.482857 | pbe | true | c740a1be583fa791563ee34b7e74db34_225_Np2Zn1W1O6 |
[
"Al",
"Ir",
"Mo"
] | 4 | A2BC | Al2IrMo | Al2 Mo1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.36504059,
0,
0
],
[
0,
2.8263012,
-0.01093294
],
[
0,
0.96333616,
4.86526519
]
] | agm003909031 | [
[
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[
0,
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[
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[
2.182520295,
1.33684462828506,
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]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}] | [
"Mo",
"Ir",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
5.015175,
0,
0
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[
0,
5.376723,
-0.12157534
],
[
0,
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4.6368513
]
] | -28.470238 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
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[
0,
0.00415292,
0.00357197
],
[
0,
-0.00310695,
-0.00745528
]
] | 0.000016 | 2.384727 | pbe | true | 55fbfb37b2cb66bedc55b532442395e0_6_Al2Mo1Ir1 |
[
"Np",
"P",
"S",
"Zr"
] | 5 | A2BCD | NpPS2Zr | Zr1 Np1 P1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
4.03145131,
0,
0
],
[
0,
4.03145131,
0
],
[
-2.01572565,
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6.46686568
]
] | agm005015485 | [
[
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[
2.015725658857831,
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6.4356092487715415
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[
2.015725637293586,
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3.16985417... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Zr",
"Np",
"P",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
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0,
0
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[
0,
0.6318517,
0
],
[
0,
0,
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]
] | -38.747184 | [
0.344,
3.692,
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[
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[
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[
0,
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0.00310663
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[
0,
0,
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[
0,
0,
-0.0060633
]
] | 3.982856 | 6.064282 | pbe | true | e32324c4fb55b80c0e956a63f4a639fd_107_Zr1Np1P1S2 |
[
"Cd",
"Mg"
] | 12 | A2B | CdMg2 | Cd1 Mg2 | 2 | [
1,
1,
1
] | 3 | [
[
5.360058,
0,
0
],
[
0,
9.26374,
0
],
[
0,
0,
5.114799
]
] | oqmd-2498215 | [
[
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0
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[
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0
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[
1.845800000000002,
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[
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[
2.631339999999997,
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0
],
[
5.311370000000001,
3.1058300... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
] | [
[
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[
0,
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0
],
[
0,
0,
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]
] | -16.8983 | [
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0,
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[
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0
],
[
-0.007021,
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0
],
[
-0.007021,
0.014196,
0... | null | null | pbe | true | 6206ddbf379188b87df47c044d5f2867_63_Mg8Cd4 |
[
"Cd",
"Pa"
] | 4 | A3B | Cd3Pa | Pa1 Cd3 | 2 | [
1,
1,
1
] | 3 | [
[
3.04360086,
0,
0
],
[
0,
5.20339556,
0
],
[
0,
0,
6.09438887
]
] | agm001828013 | [
[
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[
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[
1.52180043,
0,
3.1794456597295464
],
[
1.52180043,
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
2.1728199,
0,
0
],
[
0,
6.3533373,
0
],
[
0,
0,
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]
] | -11.577121 | [
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0,
0.002
] | [
[
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[
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],
[
0,
0,
0.00690313
],
[
0,
0,
-0.0008518
]
] | 1.237005 | 5.066231 | pbe | true | 2ea27df01b32a082c5eaf829419dc237_25_Pa1Cd3 |
[
"Np",
"Pd",
"S",
"U"
] | 20 | A12B4C3D | NpPd4S12U3 | Np1 U3 Pd4 S12 | 4 | [
1,
1,
1
] | 3 | [
[
8.28064834,
-0.1542215,
-0.21425578
],
[
-2.14484505,
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[
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]
] | agm004708727 | [
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[
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3.544652645
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.05,
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0.6,
0.15
] | [
[
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[
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[
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] | -131.28131 | [
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... | 2.986635 | 16.794998 | pbe | true | f77928404359d0d390829559222b5389_155_Np1U3Pd4S12 |
[
"Np",
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"Se"
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1,
1,
1
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[
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3.337104423393... | [{"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"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
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] | 4.000292 | 11.634261 | pbe | true | 22809c0440fd1faf66b81d9e866d1865_107_Pr1Np1Se1S2 |
[
"Np",
"Pt",
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"Si"
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1,
1,
1
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[
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] | 3.981319 | 11.520421 | pbe | true | 14a4f44260dd2eb31b0ea13cbe6496a0_119_Np1Si2Ru1Pt1 |
[
"Cl",
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1,
1,
1
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[
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1.3382698226381686... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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] | 0.372398 | 6.094158 | pbe | true | ceed1c4fd193186c9080e60dd7abb4d6_74_Pt2Cl2 |
[
"Cl",
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1,
1,
1
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[
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0
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[
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... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Cl",
"Cl",
"Cl",
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] | [] | 1.694 | 2.317426 | pbe | true | 4941b4c45fedfc11ebd1b4846db0e7cd_162_Ti2Cl6 |
[
"Np",
"S",
"Tl",
"U"
] | 20 | A6B2CD | NpS6Tl2U | Np2 U2 Tl4 S12 | 4 | [
1,
1,
1
] | 3 | [
[
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0.00003449,
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[
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[
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"S",
"S",
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] | 2023-11-16 06:57:59 | [
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[
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-0.000... | 6.017999 | 27.836937 | pbe | true | b1b5105ee5a2e881319a63e735aa3529_14_Np2U2Tl4S12 |
[
"Bi",
"Cs",
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1,
1,
1
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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": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
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"Bi",
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[
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] | 0.00003 | 2.410634 | pbe | true | 56f7b7c357dc2df9dba677ae6c37d2fd_225_Cs1Bi2Os1 |
[
"Al",
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] | 5 | A4B | Al4Cu | Al4 Cu1 | 2 | [
1,
1,
1
] | 3 | [
[
4.80773609,
0.07138406,
7e-8
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[
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[
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... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Al",
"Al",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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0
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] | -0.000002 | 1.703912 | pbe | true | f243a1ab14b338a6d7cc7df3c50f8dfc_87_Al4Cu1 |
[
"O",
"Os",
"Rb",
"Tl"
] | 10 | A6B2CD | O6OsRbTl2 | Rb1 Tl2 Os1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
7.14419083,
0,
0
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[
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0
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[
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] | agm004964219 | [
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[
6.0... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Tl",
"Tl",
"Os",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
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[
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[
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] | -55.750886 | [
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[
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[
0.00456848... | 0 | 2.980338 | pbe | true | 457b39cb1cf654763c0f474980e12e66_164_Rb1Tl2Os1O6 |
[
"Al",
"In"
] | 5 | A3B2 | Al2In3 | Al2 In3 | 2 | [
1,
1,
1
] | 3 | [
[
2.46336619,
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0
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[
2.46336619,
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0
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[
0,
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] | agm005414804 | [
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"In",
"In",
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] | 2023-11-16 06:57:59 | [
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0.6
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[
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[
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] | -14.806513 | [
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[
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[
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0,
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] | 0 | 1.745024 | pbe | true | 1a89ccd3fe4a97bdd4b857e6e954ad41_164_Al2In3 |
[
"O",
"Os",
"Sr",
"V"
] | 20 | A6B2CD | O6OsSr2V | Sr4 V2 Os2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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0.02563832,
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[
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] | agm004924096 | [
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[... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
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... | -1.354552 | 5.000955 | pbe | true | 987a0d0014fc492d122455f42246587f_2_Sr4V2Os2O12 |
[
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1,
1,
1
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[
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[
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1,
1,
1
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3.0278026529... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
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[
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1,
1,
1
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[
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1,
1,
1
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[
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1,
1,
1
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[
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[
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6... | [{"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"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
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[
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1,
1,
1
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[
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] | 0.000104 | 12.430091 | pbe | true | 8580df6cce2eaed928221ba8cf830345_47_Pr2Sm4Tm1Sc1 |
[
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1,
1,
1
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[
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1
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[
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[
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[
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1,
1
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... | null | null | pbe | true | 967493d16e2cd48e14f3b26b994d242a_63_Rb2Ag2Ge2Te2S4 |
[
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"Si",
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1,
1,
1
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[
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2.... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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] | 0 | 2.459166 | pbe | true | 9eeaeb4602270306536b164286b0518f_119_Ho1Ti1Si2Ru1 |
[
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"Sm",
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1,
1,
1
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0
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[
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[
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[
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... | -0.002585 | null | pbe | true | af2c16f65ca3298b7bd731906d8701d1_63_Sm2Ag2Ge2Te4Se2 |