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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Be",
"Th",
"Tl"
] | 6 | ABC | BeThTl | Th2 Be2 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.92425412,
0,
0
],
[
0,
4.37118358,
0
],
[
0,
2.18559179,
8.20404468
]
] | agm001054509 | [
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],
[
2.94319059,
4.371181372552292,
1.440686935756739
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[
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[
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[
2.94319059,
4.3711857655... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Be", "attached"... | [
"Th",
"Th",
"Be",
"Be",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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[
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[
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],
[
0,
0,
-0.00148496
],
[
0,
0,
0.00148496
]
] | 0 | 4.165223 | pbe | true | e1a70a805da7c975b5b681488a095f67_63_Th2Be2Tl2 |
[
"Bi",
"C",
"Th"
] | 16 | A4B3C | Bi3CTh4 | Th8 Bi6 C2 | 3 | [
1,
1,
1
] | 3 | [
[
6.38221684,
0,
0
],
[
0,
6.4250955,
0
],
[
0,
0,
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]
] | agm003557743 | [
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3.7407610253285672
],
[
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5.0554416... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "C", "attached":... | [
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.375,
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[
0,
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],
[
0,
0,
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] | -106.467158 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0
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[
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0
],
[
-0.001... | -0.000006 | 11.835253 | pbe | true | a5e9f051680309d585702498bc64bf8d_31_Th8Bi6C2 |
[
"Bi",
"Co",
"Dy"
] | 8 | A6BC | BiCoDy6 | Dy6 Co1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
6.71154765,
0.00723415,
0.00577451
],
[
3.34744053,
5.81952627,
0.01314737
],
[
3.34500155,
1.93467866,
6.65092653
]
] | agm003769310 | [
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[
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1.487425461942026
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[
5.465443878999364,
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1.4946921388014058
],
[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Co", "attached"... | [
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Co",
"Bi"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.75
] | [
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],
[
0.00451206,
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]
] | -39.341458 | [
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0,
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0,
0
] | [
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[
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[
-0.00029154,
0.00236718,
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],
[
-0.00288862,
0.00123... | 0.000767 | 10.722236 | pbe | true | b0598eac57ae957e1dea07b32cd14f75_148_Dy6Co1Bi1 |
[
"Bi",
"Co",
"Tb"
] | 19 | A12B5C2 | Bi5Co2Tb12 | Tb12 Co2 Bi5 | 3 | [
1,
1,
1
] | 3 | [
[
7.58639996,
0,
0
],
[
-3.79319998,
8.8495157,
0.18130428
],
[
0,
-2.90349853,
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]
] | agm003371940 | [
[
3.79319998,
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[
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],
[
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4.186234864407817
],
[
1.8... | [{"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"]}, {"mass": null, "name": "Co", "attached"... | [
"Tb",
"Tb",
"Tb",
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"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Co",
"Co",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2631578947368421,
0.10526315789473684,
0.631578947368421
] | [
[
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0
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[
0,
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],
[
0,
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]
] | -96.216239 | [
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0,
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0,
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] | [
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[
0.00041609,
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[
0,
0.00006332,
0.00061... | 0.00014 | 17.899218 | pbe | true | 380ebd0990f969ac4b0ffd52d789d687_12_Tb12Co2Bi5 |
[
"Bi",
"Cr",
"Er"
] | 6 | ABC | BiCrEr | Er2 Cr2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.40183263,
-0.00035434,
0.00094568
],
[
-0.00035434,
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0.00094568
],
[
-2.19856823,
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7.61732812
]
] | agm002334075 | [
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],
[
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0.00047284
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[
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1.997701561395862
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[
2.202474046634483,
2.202474046634483,
5.6215179186041375
],
[
0.0022986443237204526,
0.0022... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Er", "attached"... | [
"Cr",
"Cr",
"Bi",
"Bi",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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] | [
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0.01549756,
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0.04501025
],
[
0.04501078,
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1.1199297
]
] | -36.538738 | [
3.543,
3.516,
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0.026,
0.026
] | [
[
0,
0,
0
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[
0,
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0
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[
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[
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-0.00475392
],
[
0.00001261,
0.00001261,
0.00475392
]
] | 7.819257 | 4.549671 | pbe | true | 8edd439c571fe4c52fbfc6fc622105b5_139_Er2Cr2Bi2 |
[
"Bi",
"Cr",
"Y"
] | 3 | ABC | BiCrY | Y1 Cr1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.83499815,
0,
0
],
[
2.41749908,
4.18723123,
0
],
[
2.41749908,
1.39574374,
3.94775947
]
] | agm002207497 | [
[
4.834998154999999,
2.791487485,
1.973879735
],
[
2.4174990774999996,
1.3957437425,
0.9869398675
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Cr",
"Bi"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0.3333333333333333
] | [
[
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0,
0
],
[
0,
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0
],
[
0,
0,
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]
] | -19.798307 | [
0.173,
3.428,
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] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.027936 | 2.150483 | pbe | true | 728cd805551b8b6987674ee2b4b7c890_216_Y1Cr1Bi1 |
[
"Bi",
"Cr",
"S"
] | 8 | A2BC | BiCrS2 | Cr2 Bi2 S4 | 3 | [
1,
1,
1
] | 3 | [
[
3.17109622,
0.01521326,
-0.00466577
],
[
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0.02401146
],
[
-3.16156309,
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8.68197939
]
] | agm003137191 | [
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[
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[
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],
[
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2.6835025503433787,
8.532012875286929
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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],
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],
[
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] | -46.281223 | [
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] | [
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[
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[
0.00268743,
-0.016393... | 0.000041 | 4.6568 | pbe | true | 47d498ec62601b679ef1461978ba868c_12_Cr2Bi2S4 |
[
"Bi",
"Cs",
"O"
] | 11 | A5B4C2 | Bi2Cs4O5 | Cs4 Bi2 O5 | 3 | [
1,
1,
1
] | 3 | [
[
6.59418232,
0.00373941,
0.02634096
],
[
2.68751562,
6.022898,
0.02687936
],
[
0.9962624,
0.64763565,
8.40857159
]
] | agm002174187 | [
[
9.18918840398566,
5.966493688277728,
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],
[
0.5245380396948458,
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],
[
3.211233675371763,
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1.2499940319127187
],
[
7.021583571530809,
4.559434946415091,
7.318250641169495
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cs", "attached": ... | [
"Cs",
"Cs",
"Cs",
"Cs",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.36363636363636365,
0.45454545454545453
] | [
[
0.44919422,
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[
0.11074514,
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],
[
-0.00710022,
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]
] | -50.455098 | [
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0,
0,
0,
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0,
0,
0
] | [
[
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[
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[
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],
[
0.00160811,
0.00157073,
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],
[
-0.00086147,
-0.0012287... | -0.000263 | 0 | pbe | true | ca3d57f484c9adb2734776fa08ac7f8b_8_Cs4Bi2O5 |
[
"Bi",
"Cu",
"Os"
] | 5 | A3BC | BiCuOs3 | Cu1 Bi1 Os3 | 3 | [
1,
1,
1
] | 3 | [
[
4.53950478,
0,
0
],
[
0,
4.53950478,
0
],
[
0,
0,
4.53950478
]
] | agm002464054 | [
[
0,
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0
],
[
0,
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],
[
2.26975239,
0,
0
],
[
2.26975239,
2.26975239,
2.26975239
],
[
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": "Cu", "attached"... | [
"Os",
"Os",
"Os",
"Bi",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-3.044083,
0,
0
],
[
0,
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0
],
[
0,
0,
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]
] | -32.163856 | [
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0.006,
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0.001
] | [
[
0,
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],
[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.01649 | 6.30864 | pbe | true | 2cf530ed1465afd389c92ab072f4cdf1_221_Cu1Bi1Os3 |
[
"Bi",
"Dy",
"Rh"
] | 6 | ABC | BiDyRh | Dy2 Bi2 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.65660069,
0,
0
],
[
-2.32830035,
4.0327345,
0
],
[
0,
0,
7.42181454
]
] | agm002308866 | [
[
-2.66163367948342e-8,
2.688489680109115,
1.4019845517314153
],
[
2.3283003666163373,
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],
[
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],
[
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0.0000021595598241484984,
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"Tb",
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] | 2023-11-16 06:57:59 | [
0.2857142857142857,
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] | -0.000006 | 6.057313 | pbe | true | 137e0f30476f8dfc8744f046c54ef67a_12_Tb3Ho2Bi2 |
[
"Bi",
"In",
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1,
1,
1
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[
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0,
0
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[
0,
5.40916885,
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[
0,
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] | agm001273898 | [
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"Tm",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 1.975895 | pbe | true | c8887277046344265b0a89ec6c21ed52_156_Tm1In1Bi1 |
[
"Bi",
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] | 11 | A5B5C | BiLi5O5 | Bi1 Li5 O5 | 3 | [
1,
1,
1
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[
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[
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] | mp-29365 | [
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[
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... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached":... | [
"Li",
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] | 2014-02-19 20:21:48 | [
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] | -56.163168 | [] | [
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... | null | null | pbe | true | 8271238ac9ea8dc5e1b43d6804b4baac_8_Li5Bi1O5 |
[
"Bi",
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] | 5 | A3BC | Bi3LiPm | Li1 Pm1 Bi3 | 3 | [
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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pm", "attached"... | [
"Li",
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] | -0.000005 | 2.608025 | pbe | true | acd7a18f466c95bc97526c27d75b5165_221_Li1Pm1Bi3 |
[
"Bi",
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1,
1,
1
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... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Bi", "attached": ... | [
"S",
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] | 2023-11-16 06:57:59 | [
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[
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0.00001... | 0 | 0 | pbe | true | 4d8feef5cacf5eaf2b1a30d8bed0890f_121_Li3Bi1S4 |
[
"Bi",
"Lu",
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] | 6 | A4BC | BiLuRh4 | Lu1 Bi1 Rh4 | 3 | [
1,
1,
1
] | 3 | [
[
5.32243129,
0,
0
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[
2.66121564,
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0
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[
2.66121564,
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] | agm001183630 | [
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[
3.987637848055299,... | [{"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"]}, {"mass": null, "name": "Lu", "attached"... | [
"Lu",
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"Rh",
"Rh",
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] | 2023-11-16 06:57:59 | [
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[
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] | -40.096289 | [
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[
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] | -0.000012 | 2.601739 | pbe | true | da7c58bcab4d21e941cbcb5eb6f738d0_216_Lu1Bi1Rh4 |
[
"Bi",
"Mg",
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] | 4 | A2BC | BiMg2O | Mg2 Bi1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.39483243,
3.39483243
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[
3.39483243,
0,
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[
3.39483243,
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] | agm002720682 | [
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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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": ... | [
"Mg",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -12.787576 | [
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[
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[
0,
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[
0,
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] | 1 | 2.575506 | pbe | true | bc37de95093441cf2d028961664ee0ef_225_Mg2Bi1O1 |
[
"Bi",
"Mn",
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] | 14 | A4B2C | BiMn2S4 | Mn4 Bi2 S8 | 3 | [
1,
1,
1
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[
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[
0.39007768,
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[
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] | agm003459024 | [
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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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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] | -83.168093 | [
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[
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0.00029... | 18.008955 | 5.585101 | pbe | true | b0eabbc5c9655cf879d959dd268d413d_15_Mn4Bi2S8 |
[
"Bi",
"N",
"Ta"
] | 4 | A2BC | BiN2Ta | Ta1 Bi1 N2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.96891525,
2.96891525
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[
2.96891525,
0,
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[
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] | agm002705679 | [
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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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "N", "attached":... | [
"N",
"N",
"Bi",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
0,
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[
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] | -28.129339 | [
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 1.095307 | 1.964457 | pbe | true | de2d8926dab9e9b6256fc73e5d8b0d9c_225_Ta1Bi1N2 |
[
"Bi",
"Na",
"Zn"
] | 4 | A2BC | Bi2NaZn | Na1 Zn1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
3.93954925,
0,
0
],
[
0,
3.93954925,
0
],
[
0,
0,
6.97097253
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] | agm001138812 | [
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[
0,
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[
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Zn", "attached"... | [
"Na",
"Zn",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
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0.25
] | [
[
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[
0,
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[
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] | -10.448909 | [
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[
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[
0,
0,
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[
0,
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]
] | -0.000006 | 1.840917 | pbe | true | f650c54a731346fca95879964ef77e0e_123_Na1Zn1Bi2 |
[
"Bi",
"Nb",
"P"
] | 8 | A2BC | Bi2NbP | Nb2 Bi4 P2 | 3 | [
1,
1,
1
] | 3 | [
[
6.50164346,
0,
0
],
[
0,
6.50164346,
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[
3.25082173,
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] | agm002876920 | [
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[
1.6777065090883372,
4.876232594999999,
1.59432707
... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "P", "attached":... | [
"P",
"P",
"Nb",
"Nb",
"Bi",
"Bi",
"Bi",
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] | 2023-11-16 06:57:59 | [
0.5,
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0.25
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[
0,
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],
[
0,
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] | -39.954136 | [
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[
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[
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[
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[
0,
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0
]
] | 3.962322 | 2.470408 | pbe | true | e4b011f6393d285cda33d19b11a4613e_122_Nb2Bi4P2 |
[
"Bi",
"Nd",
"Th"
] | 18 | A5B2C2 | Bi5Nd2Th2 | Nd4 Th4 Bi10 | 3 | [
1,
1,
1
] | 3 | [
[
8.60897156,
0,
0
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[
0,
7.9688454,
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[
0,
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] | agm005566960 | [
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[
... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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[
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-0.002601... | -0.000001 | 10.31868 | pbe | true | b3183c0281452660d5a4a5add81c47d1_64_Nd4Th4Bi10 |
[
"Bi",
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"S"
] | 20 | A6B3C | Bi3NpS6 | Np2 Bi6 S12 | 3 | [
1,
1,
1
] | 3 | [
[
3.99487689,
0,
0
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[
0,
11.61857037,
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[
0,
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] | agm003578419 | [
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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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Np", "attached": ... | [
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"S",
"S",
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"S",
"S",
"S",
"S",
"S",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -110.540332 | [
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[
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... | 7.998247 | 15.572062 | pbe | true | 93947f22c12b00d3047c6a41575c508a_11_Np2Bi6S12 |
[
"Bi",
"O",
"Ta"
] | 24 | A4BC | BiO4Ta | Bi4 O16 Ta4 | 3 | [
1,
1,
1
] | 3 | [
[
5.05025164,
0,
0
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[
0,
5.7373232,
0
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[
0,
0,
11.88860305
]
] | mp-30900 | [
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[
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1.1611199141872521
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": ... | [
"O",
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] | 2014-02-20 23:23:31 | [
0.16666666666666666,
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[
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] | -195.888925 | [] | [
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[
0.0069871,
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[
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... | null | 3.109652 | pbe | true | eb2dd4d3ca3a07705caa3fe44e583328_52_Ta4Bi4O16 |
[
"Bi",
"Os",
"Ta"
] | 3 | ABC | BiOsTa | Ta1 Bi1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
4.48781146,
0,
0
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[
2.24390573,
3.88655873,
0
],
[
2.24390573,
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3.66428272
]
] | agm002244206 | [
[
2.24390573,
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0.91607068
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[
4.48781146,
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1.83214136
],
[
0,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Os", "attached"... | [
"Os",
"Bi",
"Ta"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -26.470634 | [
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[
0,
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[
0,
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[
0,
0,
0
]
] | 0 | 0.137641 | pbe | true | e169dd97f474e137dd374a662bbe7500_216_Ta1Bi1Os1 |
[
"Bi",
"P",
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] | 4 | A2BC | BiPPt2 | Bi1 P1 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.33594266,
3.33594266
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[
3.33594266,
0,
3.33594266
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[
3.33594266,
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] | agm002724581 | [
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[
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[
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[
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached":... | [
"P",
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] | 2023-11-16 06:57:59 | [
0.25,
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0.5
] | [
[
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[
0,
1.7805662,
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[
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] | -20.723359 | [
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[
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[
0,
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[
0,
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] | 0 | 2.725945 | pbe | true | 8c6a2ae3f841e8d5f3ee6ae1ce204108_225_Bi1P1Pt2 |
[
"Bi",
"Pb",
"Sn"
] | 5 | A3BC | BiPb3Sn | Sn1 Bi1 Pb3 | 3 | [
1,
1,
1
] | 3 | [
[
5.9983113,
0,
0
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[
0,
5.9983113,
0
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[
0,
0,
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] | agm002606154 | [
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[
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[
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] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sn", "attached"... | [
"Pb",
"Pb",
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"Bi",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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0
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[
0,
1.7678044,
0
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[
0,
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] | -15.695657 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 5.22539 | pbe | true | 43654c5011d324caf175c18a8e8c084a_221_Sn1Bi1Pb3 |
[
"Bi",
"Pb",
"Tb"
] | 14 | A8B5C | BiPb5Tb8 | Tb8 Bi1 Pb5 | 3 | [
1,
1,
1
] | 3 | [
[
7.72030926,
-6e-8,
-2.6863484
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[
-3.837009,
6.6759185,
-2.74392416
],
[
-0.0462912,
6e-8,
8.17419662
]
] | agm006110097 | [
[
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[
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[
3.307148344188171,
2.610601054238038,
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[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached"... | [
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"Tb",
"Tb",
"Bi",
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] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.35714285714285715,
0.5714285714285714
] | [
[
2.1223488,
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[
1.6e-7,
2.1636515,
-2.3e-7
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[
-0.02953632,
2.3e-7,
2.142529
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] | -67.647489 | [
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0,
0,
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0,
0,
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] | [
[
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[
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0.00151834
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[
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[
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[
0.0041033,
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0.00119073
],
[
0.00189888,
-0.00083311,
... | -0.000044 | 8.257856 | pbe | true | 991eb691297c13181ad8270669e81179_82_Tb8Bi1Pb5 |
[
"Bi",
"Pd",
"Pr"
] | 12 | ABC | BiPdPr | Bi1 Pd1 Pr1 | 3 | [
1,
1,
1
] | 3 | [
[
7.712396371,
0,
0
],
[
0,
4.764201622,
0
],
[
0,
0,
8.283632591
]
] | oqmd-5988597 | [
[
2.1048699999999996,
1.19105,
0.8195799999999999
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[
5.961069999999999,
1.19105,
3.3222299999999994
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[
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4.9614
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[
5.607529999999999,
3.57315,
7.464050000000001
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[
5.1066,
1.19105,
0.60036
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[
1.2... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pr", "attached"... | [
"Bi",
"Bi",
"Bi",
"Bi",
"Pd",
"Pd",
"Pd",
"Pd",
"Pr",
"Pr",
"Pr",
"Pr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
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0.3333333333333333
] | [
[
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0
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[
0,
9.8480636,
0
],
[
0,
0,
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] | -66.1987 | [
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] | [
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[
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[
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[
0.088191,
0,
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[
-0.088191,
0,
0.044965
],
[
-0.... | -0.003123 | null | pbe | true | 979d7fde8a84a6840b49d70ca27e29af_62_Pr4Bi4Pd4 |
[
"Bi",
"Pb",
"Zn"
] | 10 | A2B2C | BiPb2Zn2 | Zn4 Bi2 Pb4 | 3 | [
1,
1,
1
] | 3 | [
[
8.865148,
0,
0
],
[
0,
8.865148,
0
],
[
0,
0,
3.37521445
]
] | agm003029010 | [
[
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0
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0
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[
1.3534565953512399,
5.78603059535124,
1.687607225
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[
5... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Zn", "attached"... | [
"Pb",
"Pb",
"Pb",
"Pb",
"Zn",
"Zn",
"Zn",
"Zn",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
1.7477509,
0,
0
],
[
0,
1.7477509,
0
],
[
0,
0,
5.5053535
]
] | -25.811686 | [
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0,
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0,
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0,
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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0
],
[
-0.01516138,
0.01516138,
0
],
[
0.01516138,
0.015... | 0 | 3.841793 | pbe | true | d5d483513e55a885b7e20062a3515811_127_Zn4Bi2Pb4 |
[
"Bi",
"Pu",
"Zr"
] | 4 | A2BC | BiPuZr2 | Pu1 Zr2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.33693879,
0,
0
],
[
0,
4.70277091,
0
],
[
0,
0,
4.70277091
]
] | agm001233333 | [
[
2.168469395,
0,
0
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[
0,
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2.351385455
],
[
0,
2.351385455,
0
],
[
2.168469395,
2.351385455,
2.351385455
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pu", "attached"... | [
"Bi",
"Zr",
"Zr",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.6328878,
0,
0
],
[
0,
3.3767123,
0
],
[
0,
0,
3.3767123
]
] | -35.877721 | [
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0.123,
0.123,
5.273
] | [
[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 5.852216 | 6.108119 | pbe | true | 4ac94c886b746c91444149c05cb51560_123_Pu1Zr2Bi1 |
[
"Bi",
"Pu",
"Th"
] | 4 | A2BC | BiPuTh2 | Pu1 Th2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.08197978,
0,
0
],
[
0,
4.08197978,
0
],
[
0,
0,
7.2716109
]
] | agm001160038 | [
[
2.04098989,
2.04098989,
0
],
[
0,
0,
5.456811334951575
],
[
0,
0,
1.814799565048425
],
[
2.04098989,
2.04098989,
3.63580545
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pu", "attached"... | [
"Bi",
"Th",
"Th",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.8574028,
0,
0
],
[
0,
1.8574028,
0
],
[
0,
0,
1.8394884
]
] | -33.62134 | [
-0.033,
0.277,
0.277,
5.564
] | [
[
0,
0,
0
],
[
0,
0,
0.00120902
],
[
0,
0,
-0.00120902
],
[
0,
0,
0
]
] | 6.811552 | 8.807679 | pbe | true | f54a4b46725b4a0a6c884521e467d2ee_123_Pu1Th2Bi1 |
[
"Bi",
"Rb",
"Y"
] | 6 | ABC | BiRbY | Rb2 Y2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
5.08421993,
0,
0
],
[
2.54210996,
4.40306362,
0
],
[
2.54210996,
1.46768787,
13.65578075
]
] | agm001021928 | [
[
2.5421099630547648,
1.4676878730547651,
1.14121960582103
],
[
7.626329886945234,
4.403063616945235,
12.51456114417897
],
[
2.5421099357128005,
1.4676878564570217,
9.010492446694425
],
[
7.626329914287199,
4.4030636335429785,
4.645288303305574
],
[
... | [{"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"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Y",
"Rb",
"Rb",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.9202368,
0,
0
],
[
0,
0.9202368,
0
],
[
0,
0,
0.8751481
]
] | -25.223717 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00410644
],
[
0,
0,
0.00410644
],
[
0,
0,
0.00247964
],
[
0,
0,
-0.00247964
],
[
0,
0,
0.00538827
],
[
0,
0,
-0.00538827
]
] | -0.000004 | 3.363853 | pbe | true | fb545574d73275c6f0b9eb5d19980321_166_Rb2Y2Bi2 |
[
"Bi",
"Sc",
"Se"
] | 15 | A8B6C | BiSc8Se6 | Sc8 Bi1 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
3.8249207,
0,
0
],
[
0,
8.70952996,
-5.02844864
],
[
0,
-0.00000185,
10.05689806
]
] | agm006019183 | [
[
2.8442146661946652,
8.399830035407483,
-1.9369786057269467
],
[
2.8442146661946652,
6.187086576617037,
3.2145167243762245
],
[
2.8442146661946652,
2.832132835538989,
-1.277522404156044
],
[
0.980706033805335,
0.3096980745925183,
6.965428025726947
],
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Bi",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.06666666666666667,
0.5333333333333333,
0.4
] | [
[
2.0434835,
0,
0
],
[
0,
2.1342626,
0.00000113
],
[
0,
-0.00000172,
2.1342628
]
] | -93.355377 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00147972,
0.00133719,
0.00667477
],
[
-0.00147972,
-0.00644911,
-0.00217935
],
[
-0.00147972,
0.00511193,
-0.00449542
],
[
0.00147972,
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-0.00667477
],
[
0.00147972,
0.00644911,
0.00217935
],
[
0.00147972,
-0.005... | 0.000002 | 10.329882 | pbe | true | 3b45279bb71e602e096eb3518f683ff5_147_Sc8Bi1Se6 |
[
"Bi",
"Sm",
"Y"
] | 8 | A2BC | BiSm2Y | Sm4 Y2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.66353517,
0,
-0.02014506
],
[
0,
4.64324291,
0
],
[
-2.28162357,
0,
11.64042292
]
] | agm003621538 | [
[
2.339863097666126,
1.1608107275,
1.485939194690185
],
[
0.04204850233387445,
3.4824321824999998,
10.134338665309816
],
[
0.006986220181280704,
3.4824321824999998,
1.4075623327045257
],
[
2.3749253798187193,
1.1608107275,
10.212715527295476
],
[
2... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Y", "attached":... | [
"Sm",
"Sm",
"Sm",
"Sm",
"Y",
"Y",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.9503956,
0,
-0.00090204
],
[
0,
1.0273298,
0
],
[
-0.00090211,
0,
0.99904877
]
] | -42.993621 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0005174,
0,
0.0018697
],
[
0.0005174,
0,
-0.0018697
],
[
-0.0000257,
0,
-0.00092016
],
[
0.0000257,
0,
0.00092016
],
[
-0.00070179,
0,
-0.00331118
],
[
0.00070179,
0,
0.00331118
],
[
-0.00108133,
0,
0.00... | -0.000016 | 8.612334 | pbe | true | ba1ba914297cee436d19665a8e2d346a_63_Sm4Y2Bi2 |
[
"Bi",
"Sr",
"Tl"
] | 7 | A4B2C | Bi4Sr2Tl | Sr2 Tl1 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
5.97870215,
0.02049304,
-3.42743584
],
[
-1.98581658,
5.63931125,
-3.42743589
],
[
0.12446962,
0.17643321,
7.14845359
]
] | agm005933599 | [
[
0.21973166275886782,
4.53642649286736,
0.412916739727499
],
[
4.200000296302305,
1.7284218114789496,
0.4129167647150017
],
[
3.208792690082551,
4.548374993547615,
-1.3009330549735387
],
[
3.1468947021297757,
4.460635824528292,
-4.875044803755225
],
[... | [{"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": "Sr", "attached"... | [
"Sr",
"Sr",
"Tl",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
0.9458953,
0.08347127,
-0.06581249
],
[
0.08347127,
1.0053263,
-0.09328725
],
[
-0.06581242,
-0.09328715,
1.1073031
]
] | -24.64228 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00011703,
0.00061752,
-0.00031628
],
[
0.00062101,
0.00009685,
-0.00031628
],
[
-0.00032861,
-0.00046579,
-0.00037389
],
[
-0.00060302,
-0.00085477,
-0.00068999
],
[
0.00058305,
0.00082645,
0.0009893
],
[
-0.0001315,
-0.000... | 0 | 2.644599 | pbe | true | 277793e905ae1c9ddc4d61ddf9023c5f_139_Sr2Tl1Bi4 |
[
"Bi",
"Tc",
"V"
] | 5 | A3BC | Bi3TcV | V1 Tc1 Bi3 | 3 | [
1,
1,
1
] | 3 | [
[
5.25115094,
0,
0
],
[
0,
5.25115094,
0
],
[
0,
0,
5.25115094
]
] | agm002622141 | [
[
2.62557547,
2.62557547,
2.62557547
],
[
0,
2.62557547,
0
],
[
0,
0,
2.62557547
],
[
2.62557547,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "V", "attached":... | [
"Tc",
"Bi",
"Bi",
"Bi",
"V"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.0403647,
0,
0
],
[
0,
1.0403647,
0
],
[
0,
0,
1.0403647
]
] | -25.534479 | [
3.204,
-0.176,
-0.176,
-0.176,
0.937
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.183186 | 5.716928 | pbe | true | 401fde2861603cd244bc1929f9b8e111_221_V1Tc1Bi3 |
[
"Bi",
"Ti",
"Tl"
] | 5 | A3BC | BiTiTl3 | Ti1 Tl3 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.46072418,
0,
0
],
[
0,
5.46072418,
0
],
[
0,
0,
5.46072418
]
] | agm002616759 | [
[
0,
2.73036209,
0
],
[
0,
0,
2.73036209
],
[
2.73036209,
0,
0
],
[
2.73036209,
2.73036209,
2.73036209
],
[
0,
0,
0
]
] | [{"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": "Ti", "attached"... | [
"Tl",
"Tl",
"Tl",
"Bi",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.2384427,
0,
0
],
[
0,
3.2384427,
0
],
[
0,
0,
3.2384427
]
] | -16.412836 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 5.695089 | pbe | true | 30ca0db0bd5bd02cfe95aad8bad661e5_221_Ti1Tl3Bi1 |
[
"Br",
"Ca",
"Sb"
] | 4 | A2BC | BrCa2Sb | Ca2 Sb1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
4.51193396,
0,
0
],
[
2.25596698,
3.90744943,
0
],
[
2.25596698,
1.30248314,
7.69534813
]
] | agm005105074 | [
[
2.25596700255967,
1.3024831537581525,
6.002399860281118
],
[
2.25596698,
1.302483142655003,
1.565996649502127
],
[
6.76789868403302,
3.907448124200889,
7.655256982265808
],
[
4.511933937440331,
2.604966271902815,
4.014709137602818
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Sb",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.5106871,
0,
0
],
[
0,
0.5106871,
0
],
[
0,
0,
0.55096734
]
] | -15.0031 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00220523
],
[
0,
0,
-0.00277691
],
[
0,
0,
-0.00021695
],
[
0,
0,
0.00519909
]
] | 0 | -0.010296 | pbe | true | ba9db951eae72e7504436c9f7e57a7a3_160_Ca2Sb1Br1 |
[
"Br",
"Ce",
"N"
] | 7 | A3B2C2 | Br2Ce3N2 | Ce3 Br2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
3.5904367,
-0.00320029,
-0.00000235
],
[
-1.78845491,
6.04447042,
-0.18525644
],
[
-0.00500128,
-1.15199201,
7.60702716
]
] | agm003304541 | [
[
0,
0,
0
],
[
1.7985104068769155,
3.105572281997598,
1.4167590011305862
],
[
-0.0015298968769154233,
1.7837058380024013,
6.005009368869414
],
[
1.7954735692038897,
3.921472779207724,
4.5776580178930395
],
[
0.0015069407961104588,
0.96780534079... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "N", "attached":... | [
"Ce",
"Ce",
"Ce",
"Br",
"Br",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
0.36938226,
0.00085599,
0.00010244
],
[
0.00085602,
0.35193408,
-0.00746456
],
[
0.00010263,
-0.00746451,
0.5209254
]
] | -48.147602 | [
0.885,
0.934,
0.934,
-0.007,
-0.007,
-0.046,
-0.046
] | [
[
0,
0,
0
],
[
-0.00002597,
-0.00121422,
-0.00927983
],
[
0.00002597,
0.00121422,
0.00927983
],
[
-0.00001702,
-0.00361273,
0.00303604
],
[
0.00001702,
0.00361273,
-0.00303604
],
[
-0.00000897,
0.00229073,
0.00255285
],
... | 3.336735 | 12.677551 | pbe | true | ecf55058b6825af094169f349988282b_2_Ce3Br2N2 |
[
"Br",
"F",
"Sm"
] | 6 | ABC | BrFSm | Sm2 Br2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.72085129,
0,
0
],
[
0,
3.72085129,
0
],
[
0,
0,
9.85912389
]
] | agm002270481 | [
[
0.9302128225,
0.9302128225,
6.687415143127718
],
[
2.7906384675,
2.7906384675,
3.171708746872281
],
[
2.7906384675,
2.7906384675,
8.159906352339473
],
[
0.9302128225,
0.9302128225,
1.6992175376605274
],
[
0.9302128225,
2.7906384675,
0
]... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sm", "attached": ... | [
"Br",
"Br",
"Sm",
"Sm",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.5174598,
0,
0
],
[
0,
0.5174598,
0
],
[
0,
0,
2.1464024
]
] | -31.098023 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00599167
],
[
0,
0,
-0.00599167
],
[
0,
0,
-0.03823438
],
[
0,
0,
0.03823438
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.912022 | pbe | true | 733215eb9dcfecba467b3a08c2c3a6f7_129_Sm2Br2F2 |
[
"Br",
"Fe",
"Te"
] | 4 | A2BC | Br2FeTe | Fe1 Te1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
5.11708276,
0.02814985,
-1e-8
],
[
-0.03864556,
5.11701426,
-1e-8
],
[
-2.53921523,
-2.57257864,
3.62209232
]
] | agm004239481 | [
[
0,
0,
0
],
[
-0.01932109500000001,
2.5585088375,
1.8110461500000001
],
[
2.5392186,
2.5725820550000003,
-1e-8
],
[
2.558543065,
0.01407663250000013,
1.8110461500000001
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
"Br",
"Br",
"Fe",
"Te"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.8447735,
-0.02818797,
0.00000174
],
[
-0.02818797,
1.8440377,
0.00000176
],
[
0.00000174,
0.00000176,
1.8726008
]
] | -12.590502 | [
-0.059,
0.066,
3.388,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.544496 | 3.830281 | pbe | true | ad545cd94c5e4457c7c5fc299a943e04_216_Fe1Te1Br2 |
[
"Br",
"Fe",
"W"
] | 4 | A2BC | BrFe2W | Fe2 W1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.94684255,
0.01575897,
0.36423653
],
[
2.79859691,
2.78310435,
0.36423653
],
[
3.21803423,
1.33524851,
6.8326184
]
] | agm004337165 | [
[
2.4908684225,
1.0335279575,
1.890272865
],
[
9.291847742414875,
3.8554362533993127,
6.992613931942009
],
[
5.653362792585125,
2.3457314916006875,
4.349023258057991
],
[
7.4726052675000005,
3.1005838725,
5.670818595
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "W", "attached":... | [
"Br",
"Fe",
"Fe",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.6717198,
-0.21278949,
-0.18181223
],
[
-0.21278949,
4.096264,
-0.07543876
],
[
-0.18181267,
-0.07543894,
3.7828357
]
] | -28.67223 | [
-0.012,
0.882,
0.882,
-0.325
] | [
[
0,
0,
0
],
[
-0.00508299,
-0.00210907,
0.00865497
],
[
0.00508299,
0.00210907,
-0.00865497
],
[
0,
0,
0
]
] | 1.393317 | 3.6899 | pbe | true | 0059af5df608599dd88e1be66fe955a5_12_Fe2W1Br1 |
[
"Br",
"H",
"Na"
] | 4 | A2BC | BrHNa2 | Na2 H1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.48768134,
0,
0
],
[
0,
3.48768134,
0
],
[
0,
0,
6.83770625
]
] | agm001118094 | [
[
0,
0,
4.9863009395314375
],
[
0,
0,
1.8514053104685626
],
[
1.74384067,
1.74384067,
0
],
[
1.74384067,
1.74384067,
3.418853125
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "H", "attached":... | [
"Na",
"Na",
"Br",
"H"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.0862508,
0,
0
],
[
0,
2.0862508,
0
],
[
0,
0,
2.1143935
]
] | -10.212633 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00402956
],
[
0,
0,
-0.00402956
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 0 | pbe | true | 98767a03d903a8ac67b314418bbd1162_123_Na2H1Br1 |
[
"Br",
"Ir",
"Ni"
] | 4 | A2BC | BrIrNi2 | Ni2 Ir1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
4.55556561,
0.10685551,
2e-8
],
[
0.936608,
4.45952481,
2e-8
],
[
-2.74608768,
-2.28319089,
2.83030717
]
] | agm003931964 | [
[
0.46830356250000005,
2.22976204,
1.4151536050000002
],
[
2.2777823675000004,
0.05342738999999974,
1.4151536050000002
],
[
0,
0,
0
],
[
2.746086805,
2.2831901599999997,
2e-8
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached"... | [
"Br",
"Ir",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-5.5923805,
0.38153177,
0.00000185
],
[
0.38153177,
-5.734046,
0.00000154
],
[
0.00000185,
0.00000154,
-6.051259
]
] | -18.704127 | [
0.055,
0.521,
0.585,
0.585
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.706831 | 6.617877 | pbe | true | 3d38de3f5193109c9491b0a2c0493123_139_Ni2Ir1Br1 |
[
"Br",
"Li",
"Mn"
] | 8 | A5B2C | Br5LiMn2 | Li1 Mn2 Br5 | 3 | [
1,
1,
1
] | 3 | [
[
6.10755508,
-0.17336521,
2.76946546
],
[
-1.51947069,
6.01829674,
3.72778072
],
[
0.07901966,
-0.16777846,
7.33499093
]
] | agm005877928 | [
[
4.524804763981776,
5.594422632105984,
6.875917408091913
],
[
1.7561430226934869,
5.788731590796256,
5.4336459988473145
],
[
5.222126085756184,
2.0973955719531414,
5.774260889483922
],
[
3.054062545487538,
3.543264813877251,
6.13384294687979
],
[
... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached"... | [
"Li",
"Mn",
"Mn",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.625,
0.125,
0.25
] | [
[
0.7164585,
0.01014292,
0.00085582
],
[
0.01014093,
0.6812477,
-0.00728458
],
[
0.00085902,
-0.00728377,
0.68631613
]
] | -35.544615 | [
0.002,
4.402,
4.413,
0.074,
0.074,
0.069,
0.069,
0.087
] | [
[
0.00213153,
-0.00032249,
0.00138953
],
[
0.00214906,
0.00044757,
0.00015339
],
[
0.00023552,
0.00063897,
-0.00093562
],
[
0.0037427,
0.00283104,
-0.00198511
],
[
0.00397176,
0.00192378,
-0.00254707
],
[
-0.00396194,
-0.0022254... | 10 | -0.00386 | pbe | true | a2fd5764f85f593d7cc792e7fc3e1ef1_8_Li1Mn2Br5 |
[
"C",
"Ce",
"Pm"
] | 8 | A4B3C | C4CePm3 | Ce1 Pm3 C4 | 3 | [
1,
1,
1
] | 3 | [
[
3.93137952,
0,
0
],
[
0,
5.14226962,
-0.54512962
],
[
-1.96568976,
-1.83518725,
7.15036366
]
] | agm003550585 | [
[
1.96568976,
0,
0
],
[
0,
2.57113481,
-0.27256481
],
[
3.0831523594042664e-17,
0.2769929915810185,
2.590739911960931
],
[
1.9656897599999998,
3.0300893784189817,
4.014494128039069
],
[
-1.965689762198773e-8,
1.244311522910298,
5.0634173719... | [{"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": "C", "attached":... | [
"Ce",
"Pm",
"Pm",
"Pm",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.375
] | [
[
0.23882633,
0,
0
],
[
0,
0.29246724,
-0.03496733
],
[
0,
-0.03496727,
0.33255383
]
] | -57.40887 | [
0.002,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00062051,
0.00020266
],
[
0,
0.00062051,
-0.00020266
],
[
0,
-0.00286465,
0.00124676
],
[
0,
0.00286465,
-0.00124676
],
[
0,
0.00001501,
0.00125024
],
[
0,
-0.000... | 0.002838 | 8.570315 | pbe | true | 62a6676a469d338d332219643a117e24_71_Ce1Pm3C4 |
[
"C",
"Cl",
"H"
] | 14 | A5BC | CClH5 | H10 C2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.92116355,
-1.29864228,
0.00582494
],
[
0.32971424,
5.07893797,
0.00582494
],
[
1.88998371,
1.36066722,
5.29415188
]
] | agm003759697 | [
[
4.262366928031478,
3.373794095397781,
0.47692210069394625
],
[
1.9680965174378307,
4.893842866890138,
2.354882751164115
],
[
5.49675696066541,
3.6521500339805284,
3.1239980406939463
],
[
5.292322885384797,
-0.81771768702472,
1.32936291
],
[
0.930... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": nu... | [
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.7142857142857143
] | [
[
0.32006308,
-0.06129447,
0.02757841
],
[
-0.06129447,
0.36107376,
0.01985469
],
[
0.02757845,
0.01985472,
0.5933541
]
] | -53.288691 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00034955,
0.00108415,
0.00095689
],
[
-0.00172247,
0.00065963,
0.00195659
],
[
0.00113904,
-0.00001246,
0.00095689
],
[
0.00091147,
-0.00126605,
0
],
[
-0.00007909,
0.00184276,
-0.00195659
],
[
0.00007909,
-0.00184276,
0... | 0.000015 | -0.00915 | pbe | true | 5325cb52f45f44092b67613200472e59_15_H10C2Cl2 |
[
"C",
"Cl",
"Pa"
] | 6 | ABC | CClPa | Pa2 C2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.34685547,
0,
0
],
[
0,
3.34685547,
0
],
[
-1.67342773,
-1.67342773,
11.0423749
]
] | agm001044619 | [
[
2.863925818772857e-9,
2.863925818772857e-9,
6.3249084738764845
],
[
1.6734277371360742,
1.6734277371360742,
4.717466426123516
],
[
1.8556344530810476e-8,
1.8556344530810476e-8,
4.023989712654907
],
[
1.6734277214436555,
1.6734277214436555,
7.018385187345... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"C",
"Pa",
"Pa",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.20214084,
0,
0
],
[
0,
0.20214084,
0
],
[
0,
0,
0.1823381
]
] | -45.266585 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00188839
],
[
0,
0,
-0.00188839
],
[
0,
0,
0.00170265
],
[
0,
0,
-0.00170265
],
[
0,
0,
0.00510241
],
[
0,
0,
-0.00510241
]
] | 0.000011 | 3.691748 | pbe | true | e81ca9435e10918c9b9581fe94cb626a_139_Pa2C2Cl2 |
[
"C",
"Cr",
"Tl"
] | 8 | A2BC | C2CrTl | Tl2 Cr2 C4 | 3 | [
1,
1,
1
] | 3 | [
[
5.01283017,
0,
0
],
[
0,
5.01283017,
0
],
[
2.50641509,
2.50641509,
4.65527435
]
] | agm002807538 | [
[
2.506415085,
2.506415085,
0
],
[
2.5064150874999997,
5.012830172499999,
2.327637175
],
[
0,
0,
0
],
[
5.012830172499999,
2.5064150874999997,
2.327637175
],
[
3.289279551483765,
1.2532075437499999,
1.1638185875
],
[
1.7235506210162... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "C", "attached":... | [
"Cr",
"Cr",
"Tl",
"Tl",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.67306066,
0,
0
],
[
0,
0.67306066,
0
],
[
0,
0,
1.5487472
]
] | -52.186408 | [
0.959,
0.964,
0.042,
0.04,
-0.067,
-0.068,
-0.071,
-0.071
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02807586,
0,
0
],
[
-0.02807586,
0,
0
],
[
0,
-0.02807586,
0
],
[
0,
0.02807586,
0
]
] | 1.809219 | 3.538196 | pbe | true | 2322465f1802887278a28eb2ae6bf4ab_122_Tl2Cr2C4 |
[
"C",
"Cu",
"Pm"
] | 5 | A3BC | CCuPm3 | Pm3 Cu1 C1 | 3 | [
1,
1,
1
] | 3 | [
[
5.0085814,
0,
0
],
[
0,
5.0085814,
0
],
[
0,
0,
5.0085814
]
] | agm001102608 | [
[
0,
0,
0
],
[
2.5042907,
2.5042907,
2.5042907
],
[
0,
2.5042907,
0
],
[
0,
0,
2.5042907
],
[
2.5042907,
0,
0
]
] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Cu",
"Pm",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.03046462,
0,
0
],
[
0,
0.03046462,
0
],
[
0,
0,
0.03046462
]
] | -27.235724 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000035 | 5.576801 | pbe | true | 910f8f4c27644ebaa580fd509c4ae12a_221_Pm3Cu1C1 |
[
"C",
"Dy",
"Se"
] | 10 | A2B2C | C2Dy2Se | Dy4 C4 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.86119455,
0,
-1.13385436
],
[
-0.46128047,
6.68049986,
-1.57083239
],
[
-0.01770589,
0.10899595,
7.0810304
]
] | agm005873978 | [
[
3.1179287496367203,
0.9627782638496946,
0.8875910508015258
],
[
1.4875723612124814,
4.303028193849695,
0.5132067897719347
],
[
0.26427944036327955,
5.826717546150306,
3.4887525991984747
],
[
1.8946358287875187,
2.4864676161503056,
3.863136860228066
],
... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached":... | [
"Dy",
"Dy",
"Dy",
"Dy",
"C",
"C",
"C",
"C",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.01720452,
-0.01406677,
0.02404442
],
[
-0.01406677,
0.05794477,
-0.04790258
],
[
0.02404442,
-0.04790256,
0.09202396
]
] | -71.251863 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00223259,
-0.0001198,
0.0010172
],
[
-0.00132814,
-0.0001198,
0.00206282
],
[
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0.0001198,
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[
0.00132814,
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],
[
0.00169962,
-0.0014245,
0.00125115
],
[
0.00075328,
0.0014245,
... | -0 | 2.691934 | pbe | true | 1388ef4e9eeb6018a66cf53efd739b77_15_Dy4C4Se2 |
[
"C",
"Fe",
"P"
] | 6 | ABC | CFeP | Fe2 P2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
4.2045733,
0,
0.00440566
],
[
0,
2.76120069,
0
],
[
-0.36934159,
0,
5.43611485
]
] | agm002048638 | [
[
2.075288137134865,
1.380600345,
2.0514616314068324
],
[
0.22810385315946963,
0,
4.428566988035339
],
[
3.539630330137991,
1.380600345,
1.0559798938223122
],
[
3.354273803515237,
1.380600345,
5.049804181246337
],
[
2.289928018389907,
0,
3.... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "P", "attached": n... | [
"P",
"P",
"C",
"C",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.082048,
0,
-0.03638606
],
[
0,
1.0320765,
0
],
[
-0.0363865,
0,
1.1387732
]
] | -45.010882 | [
0,
0,
0,
0,
0.04,
-0.004
] | [
[
0.00182906,
0,
0.0019595
],
[
-0.00076163,
0,
-0.00071932
],
[
-0.00360362,
0,
0.00118363
],
[
0.00150261,
0,
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],
[
-0.00088397,
0,
0.00211674
],
[
0.00191756,
0,
-0.00226019
]
] | 0.034012 | 3.207905 | pbe | true | d54b76f5cdf35fd4642433c8cd754bdd_6_Fe2P2C2 |
[
"C",
"Gd",
"Mn"
] | 4 | A2BC | C2GdMn | Gd1 Mn1 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.25428268,
0,
0
],
[
1.62714134,
2.81829147,
0
],
[
1.62714134,
0.93943049,
5.22926157
]
] | agm001954601 | [
[
4.8814224091300735,
2.818290539963815,
4.225798486968271
],
[
1.6271429508699269,
0.9394314200361852,
1.0034630830317288
],
[
3.25428268,
1.87886098,
2.614630785
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"C",
"Gd",
"Mn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.5770875,
0,
0
],
[
0,
0.5770875,
0
],
[
0,
0,
0.07866947
]
] | -40.797114 | [
-0.172,
-0.172,
6.897,
2.373
] | [
[
0,
0,
-0.00217572
],
[
0,
0,
0.00217572
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.899085 | 2.329046 | pbe | true | 78b91a7a6159fbeea8fe77b89d12b6a1_166_Gd1Mn1C2 |
[
"C",
"H",
"Sc"
] | 4 | A2BC | CH2Sc | Sc1 H2 C1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.41509043,
2.41509043
],
[
2.41509043,
0,
2.41509043
],
[
2.41509043,
2.41509043,
0
]
] | agm002682934 | [
[
2.41509043,
2.41509043,
2.41509043
],
[
1.207545215,
1.207545215,
1.207545215
],
[
3.622635645,
3.622635645,
3.622635645
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "C", "attached": n... | [
"Sc",
"H",
"H",
"C"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.451801,
0,
0
],
[
0,
1.451801,
0
],
[
0,
0,
1.451801
]
] | -20.969178 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 1.074247 | pbe | true | bbeafc724e02055f44b86f6af4f6ecfa_225_Sc1H2C1 |
[
"C",
"Hf",
"In"
] | 8 | A2BC | CHf2In | Hf4 In2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.32510585,
0,
0
],
[
-1.66255355,
2.87962577,
0
],
[
0,
0,
14.91437563
]
] | agm003263123 | [
[
-0.0000020792197999981295,
1.91975147320859,
1.2158474929525156
],
[
1.6625543792198,
0.95987429679141,
8.673035307952516
],
[
1.6625543792198,
0.95987429679141,
13.698528137047484
],
[
-0.0000020792197999981295,
1.91975147320859,
6.241340322047485
],
... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "C", "attached":... | [
"Hf",
"Hf",
"Hf",
"Hf",
"In",
"In",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.05254936,
1e-8,
0
],
[
1e-8,
-0.05254935,
0
],
[
0,
0,
-0.16663873
]
] | -69.456171 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00048278
],
[
0,
0,
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[
0,
0,
0.00048278
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[
0,
0,
0.00048278
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 1.789003 | pbe | true | fefa7827c1d56e7d2baa8fdc3cbfafc4_194_Hf4In2C2 |
[
"C",
"Mn",
"Pd"
] | 6 | ABC | CMnPd | Mn2 Pd2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
2.839095,
0,
0
],
[
0,
2.73270693,
0
],
[
0,
0,
8.5268931
]
] | agm002045985 | [
[
0,
0,
7.698625152914125
],
[
0,
1.366353465,
3.435178602914124
],
[
1.4195475,
0,
3.0536001366891243
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[
1.4195475,
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],
[
0,
0,
5.335975535752752
],
[
0,
1.366353465,
1.072528985752752
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"C",
"Mn",
"Mn",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.43955478,
0,
0
],
[
0,
0.16504702,
0
],
[
0,
0,
0.39380318
]
] | -45.604912 | [
-0.154,
-0.154,
2.192,
2.192,
0.124,
0.124
] | [
[
0,
0,
-0.00070002
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[
0,
0,
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[
0,
0,
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[
0,
0,
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],
[
0,
0,
0.00118836
],
[
0,
0,
0.00118836
]
] | 4.29949 | 3.289743 | pbe | true | 8658a947247560dda1bfdcc0d50f638d_38_Mn2Pd2C2 |
[
"C",
"Na",
"Nb"
] | 10 | A2B2C | CNa2Nb2 | Na4 Nb4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
5.79236805,
0,
0
],
[
0,
5.79236805,
0
],
[
0,
0,
5.92039627
]
] | agm002964565 | [
[
1.0301549909699477,
3.9263390159699476,
2.960198135
],
[
3.9263390159699476,
4.762213059030053,
2.960198135
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[
4.762213059030053,
1.8660290340300525,
2.960198135
],
[
1.8660290340300525,
1.0301549909699477,
2.960198135
],
[
1.9481673036973142,
... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "C", "attached":... | [
"Na",
"Na",
"Na",
"Na",
"Nb",
"Nb",
"Nb",
"Nb",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.71825373,
0,
0
],
[
0,
0.71825373,
0
],
[
0,
0,
0.37700608
]
] | -59.55271 | [
0,
0,
0,
0,
0.002,
-0.002,
0.003,
-0.003,
0,
0
] | [
[
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0
],
[
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0.00277056,
0
],
[
0.00277056,
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0
],
[
0.00277056,
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[
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-0.00700982,
0
],
[
-0.00700982,
0.00700982,
0
],
[
0.00700982,
0.007... | -0 | 6.726696 | pbe | true | e88a6c11e042a62d31b8dfd71e4dfbc2_127_Na4Nb4C2 |
[
"C",
"Nb",
"Sn"
] | 10 | A6B3C | CNb6Sn3 | Nb6 Sn3 C1 | 3 | [
1,
1,
1
] | 3 | [
[
7.20934273,
-1.04011441,
-0.73475965
],
[
2.70967398,
5.12887319,
0.03250412
],
[
2.70967398,
1.74467577,
4.82312172
]
] | agm003581170 | [
[
4.885145933048464,
1.5010352564237412,
2.826480142053158
],
[
7.743544756951537,
2.6678276792325133,
3.6507279164822655
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[
7.743544756951537,
4.332399293576259,
1.2943860479468419
],
[
4.885145933048463,
3.165606870767487,
0.4701382735177341
],
[
... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "C", "attached":... | [
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Sn",
"Sn",
"Sn",
"C"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.3
] | [
[
0.1543026,
-0.02463353,
-0.01740166
],
[
-0.02463368,
0.06611085,
-0.00086881
],
[
-0.01740177,
-0.00086881,
0.06672697
]
] | -81.59241 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00143624,
-0.00006393,
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[
-0.00143624,
0.00221378,
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[
-0.00143624,
0.00006393,
0.00232616
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[
0.00143624,
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],
[
-0.00020979,
-0.00208039,
-0.00146963
],
[
0.00020979,
0.002... | 0.000015 | 8.540757 | pbe | true | 63db5bba75986b7c9461a3d8006d84a5_12_Nb6Sn3C1 |
[
"C",
"Nb",
"V"
] | 12 | A6B5C | C6Nb5V | Nb5 V1 C6 | 3 | [
1,
1,
1
] | 3 | [
[
5.40117931,
0.13538055,
0.82254161
],
[
1.3313335,
4.57663524,
2.66880722
],
[
0.0934469,
0.04870669,
5.46047828
]
] | agm006137343 | [
[
2.983804146133622,
0.8591282300492089,
4.503402135719957
],
[
5.875796693576184,
1.6759504856115832,
3.5345284012858333
],
[
3.3662564049999997,
2.356007895,
1.745674415
],
[
0.950163016423815,
3.084771994388417,
5.417298708714167
],
[
3.84215556... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "V", "attached": n... | [
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"C",
"C",
"C",
"C",
"C",
"C",
"V"
] | 2023-11-16 06:57:59 | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
[
0.284392,
0.06871319,
0.04159951
],
[
0.06871509,
0.27337185,
0.02038674
],
[
0.04160055,
0.02038647,
0.2702047
]
] | -120.037311 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00000741,
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0.00005342
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[
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[
0,
0,
0
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[
0.00010055,
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[
0.00000741,
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],
[
0.00057056,
0.00088933,
-0.00056586
],
[
... | -0.000259 | 5.048729 | pbe | true | 2a9f6f2e0ca82f57a47e08fa435eeeda_12_Nb5V1C6 |
[
"C",
"O",
"Rb"
] | 4 | A2BC | CORb2 | Rb2 C1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.64655127,
3.64655127
],
[
3.64655127,
0,
3.64655127
],
[
3.64655127,
3.64655127,
0
]
] | agm002653733 | [
[
0,
0,
0
],
[
3.64655127,
3.64655127,
3.64655127
],
[
1.823275635,
1.823275635,
1.823275635
],
[
5.469826905,
5.469826905,
5.469826905
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "C", "attached": n... | [
"C",
"O",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.23400576,
0,
0
],
[
0,
0.23400576,
0
],
[
0,
0,
0.23400576
]
] | -12.498851 | [
1.137,
-0.501,
0.043,
0.043
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2 | 8.001148 | pbe | true | d891fa6c81d7f6a6f25cb36e09ac6e8c_225_Rb2C1O1 |
[
"C",
"P",
"Rb"
] | 8 | A2BC | C2PRb | Rb2 P2 C4 | 3 | [
1,
1,
1
] | 3 | [
[
5.59883449,
0,
0
],
[
0,
5.59883449,
0
],
[
2.79941724,
2.79941724,
4.01606881
]
] | agm002808876 | [
[
2.799417245,
2.799417245,
0
],
[
2.7994172424999997,
5.5988344875,
2.008034405
],
[
2.7994254180483553,
1.3997086212499998,
1.0040172025
],
[
2.7994090694516447,
4.19912586625,
1.0040172025
],
[
4.19912586375,
5.598826311951645,
3.0120516... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "P", "attached": n... | [
"P",
"P",
"C",
"C",
"C",
"C",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.4675096,
0,
0
],
[
0,
0.4675096,
0
],
[
0,
0,
-0.98624206
]
] | -42.597695 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
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[
-0.00001528,
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],
[
0.00001528,
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[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 4.899036 | pbe | true | 5e9a79a183f9cf4fdab894e53cdb34a7_141_Rb2P2C4 |
[
"C",
"Pd",
"Se"
] | 7 | A3B2C2 | C2Pd3Se2 | C2 Pd3 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.057929234,
1.765496267,
3.431514215
],
[
-3.057929234,
1.765496267,
3.431514215
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[
0,
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]
] | oqmd-5895495 | [
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0,
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[
3.8430751497841555e-17,
2.335649329186709e-16,
5.147270000000001
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[
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3.4315138235536966
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[
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"C",
"C",
"Pd",
"Pd",
"Pd",
"Se",
"Se"
] | 2024-11-01 00:00:00 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
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[
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[
0,
0,
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] | null | null | pbe | true | b2d79d407c3c39181e99cbfc97b3d4af_166_Pd3C2Se2 |
[
"C",
"Pd",
"Ta"
] | 5 | A3BC | CPdTa3 | Ta3 Pd1 C1 | 3 | [
1,
1,
1
] | 3 | [
[
4.80241792,
0,
0
],
[
0,
4.80241792,
0
],
[
0,
0,
4.80241792
]
] | agm002434604 | [
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[
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[
0,
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[
0,
0,
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[
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] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Pd",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
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0.6
] | [
[
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[
0,
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[
0,
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] | -36.740007 | [
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0.003
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[
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[
0,
0,
0
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[
0,
0,
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[
0,
0,
0
]
] | 0.000001 | 9.175438 | pbe | true | 0197a72a114e5ea333c697621cc03900_221_Ta3Pd1C1 |
[
"C",
"Th",
"Y"
] | 4 | A2BC | C2ThY | Y1 Th1 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.62896348,
-0.00004272,
-0.00030209
],
[
-1.81451857,
3.14534116,
-0.00615667
],
[
-0.00051779,
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6.30400011
]
] | agm003615724 | [
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4.672013043254437
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[
0.9071246543063187,
0.5195358866630335,
1.625528306745562
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Y", "attached": n... | [
"Y",
"Th",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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[
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] | -31.621745 | [
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[
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[
0.00005993,
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[
-0.00005993,
0.00033778,
0.00261494
]
] | 0 | 3.905111 | pbe | true | ae6f36def256a116783f6f27de5b3005_164_Y1Th1C2 |
[
"Ca",
"Cd",
"Mo"
] | 4 | A2BC | CaCdMo2 | Ca1 Cd1 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
5.72036538,
-0.00222962,
0.00479029
],
[
2.38317894,
5.2002926,
-0.0047903
],
[
-3.39659827,
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2.84223948
]
] | agm003879107 | [
[
7.8209745399160315,
5.016807043693698,
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[
3.489200090346994,
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2.842239474863973
],
[
1.3900857384507521,
2.006648747019153,
1.4187245876593015
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached"... | [
"Mo",
"Mo",
"Ca",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.6057358,
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[
-0.15916471,
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[
0.09864047,
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3.698548
]
] | -22.66246 | [
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] | [
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0
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[
-0.00150418,
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0
],
[
0.00059108,
0.00037915,
0
]
] | 0 | 2.740958 | pbe | true | 132ec44de99622df1ec205130cacd81d_44_Ca1Cd1Mo2 |
[
"Ca",
"Cd",
"Pt"
] | 12 | A6B5C | Ca6Cd5Pt | Ca6 Cd5 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
5.24618459,
0.00217678,
-1.07922049
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[
-0.00323008,
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[
-0.94924026,
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8.42815457
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] | agm006069095 | [
[
3.7819822482958396,
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[
3.7837362309019364,
1.7977871973442585,
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[... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pt", "attached"... | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Pt",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.4166666666666667,
0.08333333333333333
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[
3.5297358,
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[
0.0000871,
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[
-0.06867667,
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] | -27.835413 | [
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0
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[
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[
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[
-0.00084941,
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[
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... | -0.000001 | 8.253056 | pbe | true | cedeeff50dfc34f8b807d7b52a715b65_10_Ca6Cd5Pt1 |
[
"Ca",
"Ce",
"In"
] | 4 | A2BC | CaCeIn2 | Ca1 Ce1 In2 | 3 | [
1,
1,
1
] | 3 | [
[
3.56743745,
0,
0
],
[
1.78371872,
3.08949145,
0
],
[
1.78371872,
1.02983049,
10.65291235
]
] | agm001970415 | [
[
3.5674374449999995,
2.05966097,
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[
0,
0,
0
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[
5.351154383795419,
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7.944488110034766
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[
1.7837205062045811,
1.0298315148587673,
2.708424239965233
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ce",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.1241066,
0,
0
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[
0,
2.1241066,
0
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[
0,
0,
1.8148028
]
] | -14.259314 | [
-0.001,
0.852,
0.009,
0.009
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[
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[
0,
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0
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[
0,
0,
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[
0,
0,
0.02002858
]
] | 1.200209 | 6.874844 | pbe | true | 0934f07c0428835e1f14878adff5eb9f_166_Ca1Ce1In2 |
[
"Ca",
"Eu",
"F"
] | 11 | A8B2C | Ca2EuF8 | Ca2 Eu1 F8 | 3 | [
1,
1,
1
] | 3 | [
[
4.61356902,
-0.16081904,
-0.24361894
],
[
-0.99533618,
6.14717575,
-0.07571064
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[
-0.99533616,
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5.62285045
]
] | agm002363204 | [
[
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[
1.3492373208603445,
3.332060678028901,
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[
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3.7186360650634103
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[
0.0933043215164637,
4.015326695518072,
3.53094053682105
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... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Eu", "attached": ... | [
"Eu",
"Ca",
"Ca",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.7272727272727273
] | [
[
3.5629048,
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[
-0.01041561,
2.608319,
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[
-0.01577822,
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2.5150697
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] | -65.914327 | [
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0.123,
0.133,
0.061,
0.176,
0.173,
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] | [
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[
0.00041878,
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[
-0.00032707,
-0.00009... | -4.9811 | 14.640736 | pbe | true | 70b47b708dbf3172a00ae88308079d73_8_Ca2Eu1F8 |
[
"Ca",
"F",
"H"
] | 18 | A5B3C | Ca3FH5 | Ca6 H10 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.66298665,
0,
0
],
[
-1.83149382,
6.30576477,
0
],
[
0,
0,
9.93496505
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] | agm005947937 | [
[
0.0000014774843012362514,
4.74300462780264,
9.361417928069093
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[
1.8314947500180534,
5.411367895725683,
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[
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5.541029646930908
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[
1.8314913525156986,
1.5627601421973603,
4.393935403069093
],
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "F", "attached": n... | [
"Ca",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.1111111111111111,
0.5555555555555556
] | [
[
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[
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[
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] | -68.569087 | [
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[
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[
0,
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[
0,
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[... | 0.000001 | -0.000144 | pbe | true | fe035de12896ec3a1b90d07906e35dd4_63_Ca6H10F2 |
[
"Ca",
"Ga",
"Pd"
] | 7 | A3B2C2 | Ca2Ga3Pd2 | Ca2 Ga3 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
4.19492618,
-0.00129296,
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[
2.09243236,
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[
2.09273738,
2.04812582,
6.51363686
]
] | agm002331148 | [
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2.0933368659163447,
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[
6.286759054083656,
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[
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[
4.191561392545053,
5.287273796805255,
2.863382429711015
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[
4.188534527454947... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ca",
"Ca",
"Ga",
"Ga",
"Ga",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
3.9945323,
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[
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[
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] | -28.303925 | [
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] | [
[
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[
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[
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[
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[
0.00220832,
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[
-0.00043538,
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],
[... | 0 | 2.704294 | pbe | true | c5c15ea6d02d120e5dc1338d4dca9a77_12_Ca2Ga3Pd2 |
[
"Ca",
"Ge",
"Se"
] | 10 | A2B2C | Ca2Ge2Se | Ca4 Ge4 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
7.67161631,
0,
0
],
[
0,
7.67161631,
0
],
[
0,
0,
4.18057778
]
] | agm002965299 | [
[
2.958446133907906,
6.794254288907906,
0
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[
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0
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[
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2.958446133907906,
0
],
[
1.398914554442551,
5.234722709442551,
2.09028889
],
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ge",
"Ge",
"Ge",
"Ge",
"Ca",
"Ca",
"Ca",
"Ca",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
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0.2
] | [
[
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[
0,
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[
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] | 4 | A2BC | CaMoPb2 | Ca1 Mo1 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
3.73143197,
0,
0
],
[
0,
3.73143197,
0
],
[
0,
0,
7.62550976
]
] | agm004037155 | [
[
0,
0,
7.15160369721079
],
[
1.865715985,
1.865715985,
1.6994451254693441
],
[
1.865715985,
1.865715985,
6.221702750232147
],
[
0,
0,
3.9910229795979135
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached"... | [
"Pb",
"Pb",
"Mo",
"Ca"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.032428,
0,
0
],
[
0,
5.032428,
0
],
[
0,
0,
4.8281198
]
] | -18.687314 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.00128583
],
[
0,
0,
-0.0021198
],
[
0,
0,
0.00122183
]
] | 0.000319 | 2.524829 | pbe | true | 4a39bb8248df042c61307df94510e9a4_99_Ca1Mo1Pb2 |
[
"Ca",
"Mo",
"P"
] | 4 | A2BC | Ca2MoP | Ca2 Mo1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
5.417538,
0,
0
],
[
2.02248085,
5.02586204,
0
],
[
-3.72000685,
-2.51292928,
3.03256549
]
] | agm004036751 | [
[
0,
0,
0
],
[
1.0112417125,
2.51293189,
1.516282745
],
[
3.720009425,
2.51293102,
0
],
[
2.7087702875000006,
8.700000000416708e-7,
1.516282745
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "P", "attached":... | [
"Ca",
"Ca",
"Mo",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.6310421,
0.07463402,
0.00000129
],
[
0.07463402,
1.5709745,
8.7e-7
],
[
0.00000129,
8.7e-7,
1.5205624
]
] | -18.816241 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000092 | 3.10361 | pbe | true | 7fc14456e4e76f7888d81528233046aa_119_Ca2Mo1P1 |
[
"Ca",
"Mo",
"Si"
] | 4 | A2BC | CaMo2Si | Ca1 Si1 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
6.04282176,
0.33961308,
0.2706743
],
[
3.10799476,
5.19339839,
-0.27067527
],
[
-3.88236126,
-3.91270096,
2.51442299
]
] | agm003863091 | [
[
3.3679343800000003,
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1.3925484025
],
[
0.42129819359905324,
0.2547365836020327,
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],
[
0.2717488064009461,
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2.5144225496582275
],
[
1.90052088,
2.0236015824999996,
1.1218736175
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Si", "attached"... | [
"Ca",
"Mo",
"Mo",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.0625973,
0.00279282,
-0.11948112
],
[
0.00279282,
3.0596669,
0.19761197
],
[
-0.11948112,
0.19761197,
3.2501674
]
] | -27.934926 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00454677,
0.00274919,
0
],
[
-0.00454677,
-0.00274919,
0
],
[
0,
0,
0
]
] | 0.000001 | 2.583804 | pbe | true | 34657b5ad43b0d83f3e13dc293532b1d_71_Ca1Si1Mo2 |
[
"Ca",
"Mo",
"Sr"
] | 3 | ABC | CaMoSr | Sr1 Ca1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
5.44057219,
0,
0
],
[
-2.72028609,
4.71167372,
0
],
[
0,
0,
3.58844918
]
] | agm004138336 | [
[
2.7202861238695277,
1.5705578909610876,
2.300879165103872
],
[
-2.3869527675023647e-8,
3.1411158290389127,
1.1494737155706471
],
[
0,
0,
0.1380962993254808
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Mo",
"Ca"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.2040057,
0,
0
],
[
0,
1.2040057,
0
],
[
0,
0,
1.3875525
]
] | -11.463246 | [
-0.012,
2.522,
-0.016
] | [
[
0,
0,
-0.00285804
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[
0,
0,
-0.00081354
],
[
0,
0,
0.00367158
]
] | 2.976801 | 2.233172 | pbe | true | 84071e9f83df2f02373cb5b4bce6bec5_156_Sr1Ca1Mo1 |
[
"Ca",
"Na",
"Nb"
] | 4 | A2BC | CaNaNb2 | Na1 Ca1 Nb2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.56602779,
3.56602779
],
[
3.56602779,
0,
3.56602779
],
[
3.56602779,
3.56602779,
0
]
] | agm002708774 | [
[
0,
0,
0
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[
1.783013895,
1.783013895,
1.783013895
],
[
5.349041685,
5.349041685,
5.349041685
],
[
3.56602779,
3.56602779,
3.56602779
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached"... | [
"Na",
"Nb",
"Nb",
"Ca"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.6917145,
0,
0
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[
0,
1.6917145,
0
],
[
0,
0,
1.6917145
]
] | -17.997955 | [
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
]
] | -0.000001 | 7.019787 | pbe | true | 5201650bcac1ef43afad5de880ee51bb_225_Na1Ca1Nb2 |
[
"Ca",
"O",
"W"
] | 24 | A7B3C2 | Ca3O7W2 | Ca6 W4 O14 | 3 | [
1,
1,
1
] | 3 | [
[
2.81419244,
-9.8489043,
0
],
[
2.81419244,
9.8489043,
0
],
[
0,
0,
5.81758799
]
] | agm005290184 | [
[
4.271912942667765,
-4.204839440787396e-16,
1.146284098921343
],
[
1.3564719373322351,
-1.943324675916429e-16,
4.0550780939213436
],
[
4.274674228289892,
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1.7845875843248271
],
[
1.3537106517101072,
3.759713636270904,
4.693381579324827... | [{"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": "Ca", "attached": nu... | [
"Ca",
"Ca",
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"Ca",
"Ca",
"Ca",
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"W",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.5833333333333334,
0.16666666666666666
] | [
[
0.49995458,
0,
0
],
[
0,
0.57623583,
0
],
[
0,
0,
0.8269264
]
] | -171.295602 | [
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0.007,
0.007,
0.007,
0.007,
1.873,
1.873,
1.873,
1.873,
0.021,
0.021,
0.021,
0.021,
0.029,
0.029,
0.029,
0.029,
0.025,
0.025,
0.027,
0.027,
0.025,
0.025
] | [
[
0.00455462,
0,
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[
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0,
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[
0.00353715,
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[
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],
[
0.00353715,
0.00223208,
0.00032316
],
[
-0.00353715,
-0.00223208,
0.00032316
... | 8 | 0 | pbe | true | 88ca08788e3b1020da8dc157f649c533_36_Ca6W4O14 |
[
"Ca",
"Os",
"Pb"
] | 4 | A2BC | CaOs2Pb | Ca1 Os2 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.35014712,
3.35014712
],
[
3.35014712,
0,
3.35014712
],
[
3.35014712,
3.35014712,
0
]
] | agm002657344 | [
[
3.35014712,
3.35014712,
3.35014712
],
[
0,
0,
0
],
[
1.67507356,
1.67507356,
1.67507356
],
[
5.02522068,
5.02522068,
5.02522068
]
] | [{"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"]}, {"mass": null, "name": "Os", "attached"... | [
"Pb",
"Ca",
"Os",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.3564534,
0,
0
],
[
0,
6.3564534,
0
],
[
0,
0,
6.3564534
]
] | -24.526885 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 | 6.361574 | pbe | true | 2bee4dd3d35b81d2282625dabbc45a5f_225_Ca1Os2Pb1 |
[
"Ca",
"Pa",
"Se"
] | 24 | A8B3C | CaPa3Se8 | Ca2 Pa6 Se16 | 3 | [
1,
1,
1
] | 3 | [
[
8.41292,
0,
0
],
[
-4.20646,
7.28580324,
0
],
[
0,
0,
12.91994693
]
] | agm005968515 | [
[
4.206464206460001,
2.4285986513989197,
12.72281231255055
],
[
-0.000004206460000107096,
4.85720458860108,
6.262838847550551
],
[
4.2064558356046,
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9.243578098260008
],
[
2.1108887437866,
1.218727126902505,
9.243578098260008
],
[
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
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"Se",
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"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.25,
0.6666666666666666
] | [
[
0.48696426,
0,
0
],
[
0,
0.48696437,
0
],
[
0,
0,
0.26690665
]
] | -150.60027 | [
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0,
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0.413,
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-0.016,
-0.016,
-0.016,
-0.017,
-0.016,
-0.016,
-0.016
] | [
[
0,
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[
0,
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[
0,
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[
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[
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],
[
-0.00124276,
0.00071751,
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],
[
0.00124276,... | 2.293952 | 16.431437 | pbe | true | 52dd5a9294cce5d8f36655bbc64e66c4_186_Ca2Pa6Se16 |
[
"Ca",
"Pt",
"Sr"
] | 5 | A3BC | CaPtSr3 | Sr3 Ca1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
6.00154857,
0,
0
],
[
0,
6.00154857,
0
],
[
0,
0,
6.00154857
]
] | agm002442533 | [
[
0,
3.000774285,
0
],
[
0,
0,
3.000774285
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[
3.000774285,
0,
0
],
[
3.000774285,
3.000774285,
3.000774285
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Sr",
"Sr",
"Ca",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.84027845,
0,
0
],
[
0,
0.84027845,
0
],
[
0,
0,
0.84027845
]
] | -15.141116 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 3.67739 | pbe | true | 3e0b24033891e458ac03ef83a8be7ab2_221_Sr3Ca1Pt1 |
[
"Ca",
"Pt",
"Y"
] | 7 | A3B2C2 | Ca2Pt3Y2 | Ca2 Y2 Pt3 | 3 | [
1,
1,
1
] | 3 | [
[
4.71391656,
-0.00058726,
-1.31602541
],
[
-2.54035373,
4.18395344,
-0.00134211
],
[
-0.13823653,
-0.08121688,
8.60591329
]
] | agm005557841 | [
[
0.819322299613402,
0.49954800312736714,
2.935262438978926
],
[
1.216004000386598,
3.6026012968726326,
4.353283331021075
],
[
2.5735523819719144,
1.5640254225951482,
0.11729598583057824
],
[
-0.5382260819719139,
2.5381238774048516,
7.171249784169422
],
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached":... | [
"Ca",
"Ca",
"Y",
"Y",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
2.8065147,
0.01186586,
0.06925944
],
[
0.01186586,
2.7954228,
0.0421459
],
[
0.06925944,
0.0421459,
3.0354424
]
] | -42.099246 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00100362,
0.00061077,
0.00359478
],
[
-0.00100362,
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[
0.00048278,
0.00029381,
0.00172924
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[
-0.00048278,
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],
[
0,
0,
0
],
[
0.00065532,
0.00039881,
0.00234725
],
[... | -0.000001 | 5.400615 | pbe | true | ff2e9956d5203e1d0e88eaad28b4e7af_166_Ca2Y2Pt3 |
[
"Ca",
"Rh",
"Y"
] | 4 | A2BC | Ca2RhY | Ca2 Y1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.71505018,
3.71505018
],
[
3.71505018,
0,
3.71505018
],
[
3.71505018,
3.71505018,
0
]
] | agm002656147 | [
[
0,
0,
0
],
[
1.85752509,
1.85752509,
1.85752509
],
[
5.57257527,
5.57257527,
5.57257527
],
[
3.71505018,
3.71505018,
3.71505018
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Ca",
"Ca",
"Rh"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.7310355,
0,
0
],
[
0,
3.7310355,
0
],
[
0,
0,
3.7310355
]
] | -17.33289 | [
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