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 ⌀ |
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[
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"P"
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1,
1,
1
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... | 2019-04-18 22:03:34 | [
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0.05094... | 0 | -0.394945 | pbe | true | 9be7db466afc3037843b4d0ee4cdfbbe_159_Ba2P12H32N8O36 |
[
"Al",
"Mo"
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1,
1,
1
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] | 0.000168 | 5.490075 | pbe | true | dbc9578ba22c0b687f13ace9cce7613c_166_Al1Mo3 |
[
"Al",
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1,
1
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"Al",
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[
"Ba",
"In",
"K",
"O",
"P"
] | 152 | A12B3C2DE | BaIn2KO12P3 | Ba8 In16 K8 O96 P24 | 5 | [
1,
1,
1
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] | mp-695157 | [
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... | 2013-11-30 02:23:41 | [
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[
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1,
1,
1
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[
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1,
1,
1
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1... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
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... | 11.999946 | 1.913639 | pbe | true | 5bf4d0feba986dfc324d2d18761a446f_123_Ba2Mn3Al1O8 |
[
"Bi",
"Mg",
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1,
1,
1
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] | 2.427617 | 5.265184 | pbe | true | 2db224502d9b15848c66467dabbddc18_221_Mg3Ti1Bi1 |
[
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"O",
"Ru"
] | 30 | A9B3CDE | Ba3IrLuO9Ru | Ba6 Ir2 Lu2 O18 Ru2 | 5 | [
1,
1,
1
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] | 2019-01-13 04:01:45 | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1
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[
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1
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[
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[
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[
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[
0.01426283,
-0.00276081,
0
],
[
-0.01426283,... | 0.000009 | 6.144271 | pbe | true | 0c668916ba627532e7aa0406f6f32c2b_66_Sr4Dy2Cu4Bi4O16 |
[
"Al",
"Cr",
"O"
] | 4 | A2BC | Al2CrO | Al2 Cr1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.98968026,
2.98968026
],
[
2.98968026,
0,
2.98968026
],
[
2.98968026,
2.98968026,
0
]
] | agm002718142 | [
[
2.98968026,
2.98968026,
2.98968026
],
[
1.49484013,
1.49484013,
1.49484013
],
[
4.48452039,
4.48452039,
4.48452039
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Cr",
"Al",
"Al",
"O"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.5044787,
0,
0
],
[
0,
2.5044787,
0
],
[
0,
0,
2.5044787
]
] | -16.677723 | [
1.299,
-0.067,
-0.067,
-0.311
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.778295 | 3.553975 | pbe | true | d57235d01cddef376e555ed8c4cab89b_225_Al2Cr1O1 |
[
"Pb",
"Pd",
"Tb"
] | 4 | A2BC | PbPd2Tb | Tb1 Pd2 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.78312012,
0,
0
],
[
0,
4.71217332,
0
],
[
0,
0,
4.71217332
]
] | agm001219069 | [
[
1.89156006,
0,
0
],
[
1.89156006,
2.35608666,
2.35608666
],
[
0,
0,
2.35608666
],
[
0,
2.35608666,
0
]
] | [{"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": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pb",
"Tb",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.1172786,
0,
0
],
[
0,
4.766555,
0
],
[
0,
0,
4.766555
]
] | -21.110278 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 3.092457 | pbe | true | bc763fa87c26c2a580bdd02488c921a8_123_Tb1Pd2Pb1 |
[
"Al",
"Dy",
"Ir"
] | 12 | A3B2C | Al3Dy2Ir | Dy4 Al6 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
5.52587337,
0,
0
],
[
-2.76293669,
4.78554672,
0
],
[
0,
0,
8.70227565
]
] | agm002195719 | [
[
0,
0,
4.351137825
],
[
0,
0,
0
],
[
-1.4084971339857526,
4.003560677636491,
6.5267067375000005
],
[
2.7629367092634247,
3.221574587417515,
2.1755689125
],
[
1.3544396096389233,
0.7819860423635088,
2.1755689125
],
[
1.4084970703610... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Dy",
"Dy",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
2.0360086,
0,
0
],
[
0,
2.0360086,
0
],
[
0,
0,
0.44791523
]
] | -67.644684 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00566202,
0.00326897,
0
],
[
0,
0.00653793,
0
],
[
-0.00566202,
-0.00326897,
0
],
[
0.00566202,
0.00326897,
0
],
[
0,
-0.00653793,
0
],
[
0.00566202,
-0.00326897,
... | 0.000001 | 6.283263 | pbe | true | 298a215edea3d664449f0e53589b150b_194_Dy4Al6Ir2 |
[
"Al",
"Sb"
] | 6 | AB | AlSb | Al3 Sb3 | 2 | [
1,
1,
1
] | 3 | [
[
1.75426276,
5.82566434,
-0.07459085
],
[
-1.75426276,
5.82566434,
-0.07459085
],
[
0,
1.9720786,
7.01897645
]
] | agm005420940 | [
[
2.2156982013956394e-17,
4.851857813140605,
2.413312813429842
],
[
-1.1005157326387689e-16,
9.696087854146327,
4.337315573884719
],
[
-3.9532750572072927e-17,
8.242332727629284,
2.0406392909050397
],
[
-3.20099522841474e-17,
10.846766601222095,
0.02730851... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Al",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.3872993,
0,
0
],
[
0,
0.22103523,
-0.02830466
],
[
0,
-0.02830469,
0.29419267
]
] | -22.582637 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00273038,
0.0022426
],
[
0,
0.00460915,
-0.00340335
],
[
0,
0.00000278,
0.00228627
],
[
0,
0.00150064,
0.0011865
],
[
0,
-0.00300586,
-0.00595791
],
[
0,
-0.00037633,
0.00364589
]
] | 0 | 2.760039 | pbe | true | 88dada63405548246f76c4830b1b01d3_8_Al3Sb3 |
[
"Bi",
"Nb",
"Rh"
] | 10 | A2B2C | BiNb2Rh2 | Nb4 Bi2 Rh4 | 3 | [
1,
1,
1
] | 3 | [
[
7.86000573,
0,
0
],
[
0,
7.86000573,
0
],
[
0,
0,
3.03154013
]
] | agm003002942 | [
[
2.7018550402715134,
6.631857905271513,
0
],
[
6.631857905271513,
5.158150689728487,
0
],
[
5.158150689728487,
1.2281478247284867,
0
],
[
1.2281478247284867,
2.7018550402715134,
0
],
[
1.0324525460652387,
4.962455411065238,
1.515770065
]... | [{"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": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"Rh",
"Rh",
"Rh",
"Rh",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
6.679459,
0,
0
],
[
0,
6.679459,
0
],
[
0,
0,
4.169053
]
] | -78.032243 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.01085955,
0.01085955,
0
],
[
0.01085955,
-0.01085955,
0
],
[
-0.01085955,
-0.01085955,
0
],
[
-0.01085955,
0.01085955,
0
],
[
-0.01560435,
-0.01560435,
0
],
[
-0.01560435,
0.01560435,
0
],
[
0.01560435,
0.015... | -0.000001 | 9.456601 | pbe | true | 0719e19db1fa6d6a889aa10a6465bc8d_127_Nb4Bi2Rh4 |
[
"Pb",
"Si",
"Th"
] | 3 | ABC | PbSiTh | Pb1 Si1 Th1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.587390351,
3.587390351
],
[
3.587390351,
0,
3.587390351
],
[
3.587390351,
3.587390351,
0
]
] | oqmd-5524035 | [
[
0,
0,
0
],
[
1.793699999999998,
1.793699999999998,
1.793699999999998
],
[
5.381089999999997,
5.381089999999997,
5.381089999999997
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Pb",
"Si",
"Th"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.29030748,
0,
0
],
[
0,
2.29030748,
0
],
[
0,
0,
2.29030748
]
] | -14.9806 | [
-0.001,
0,
-0.002
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.008725 | null | pbe | true | 5ea73da078513218395268b5eb54ec59_216_Th1Si1Pb1 |
[
"Cl",
"I",
"In"
] | 4 | A2BC | ClIIn2 | In2 I1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.5846281,
-0.00143288,
-1.31360613
],
[
-2.47985868,
4.07365542,
-0.00315659
],
[
-0.14325367,
-0.07691897,
8.17057599
]
] | agm005588644 | [
[
1.625313671904072,
0.9961898486454186,
5.6787884212663835
],
[
0.33624309481207393,
2.999138715266673,
1.1751677077996794
],
[
-1.3115447111171539,
1.998353366550549,
4.083682073092271
],
[
1.9614678525965712,
3.9952934323352896,
6.853696805941296
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"In",
"In",
"I",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.6615098,
-0.03558197,
-0.006499
],
[
-0.03558191,
1.6021035,
-0.04026718
],
[
-0.00649882,
-0.04026727,
1.4618144
]
] | -11.344561 | [
0,
0,
0,
0
] | [
[
0.00109489,
0.00108904,
0.00511808
],
[
-0.00109489,
-0.00108904,
-0.00511808
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | -0.000014 | pbe | true | f57dffc0ca179a28f17c5afc9a89464a_166_In2I1Cl1 |
[
"Co",
"Mg",
"Si"
] | 4 | A2BC | Co2MgSi | Mg1 Co2 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
4.03320782,
0,
0
],
[
2.01660391,
3.49286043,
0
],
[
2.01660391,
1.16428681,
3.29310039
]
] | agm002161304 | [
[
6.049811730000001,
3.49286043,
2.4698252925000004
],
[
0,
0,
0
],
[
4.03320782,
2.32857362,
1.646550195
],
[
2.01660391,
1.16428681,
0.8232750975
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Co",
"Co",
"Mg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2606546,
0,
0
],
[
0,
1.2606546,
0
],
[
0,
0,
1.2606546
]
] | -22.498115 | [
0,
0.001,
0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001254 | 1.915016 | pbe | true | 6ee6452770ec08a1c45d5c94fb4416b3_225_Mg1Co2Si1 |
[
"Cl",
"I",
"Ir"
] | 5 | A3BC | ClIIr3 | Ir3 I1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.95395833,
0,
0
],
[
0,
4.95395833,
0
],
[
0,
0,
4.95395833
]
] | agm002448630 | [
[
0,
0,
0
],
[
0,
2.476979165,
0
],
[
0,
0,
2.476979165
],
[
2.476979165,
0,
0
],
[
2.476979165,
2.476979165,
2.476979165
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Ir",
"Ir",
"Ir",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.83608323,
0,
0
],
[
0,
0.83608323,
0
],
[
0,
0,
0.83608323
]
] | -18.853647 | [
0.019,
0.771,
0.687,
0.497,
0.229
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.301029 | 15.85273 | pbe | true | 897a72d7ad1c2459c5098aae8e043170_221_Ir3I1Cl1 |
[
"Bi",
"Eu",
"Nb",
"O",
"Ti"
] | 28 | A9B2CDE | Bi2EuNbO9Ti | Eu2 Ti2 Nb2 Bi4 O18 | 5 | [
1,
1,
1
] | 3 | [
[
5.51794947,
0,
0
],
[
0,
5.46908201,
-0.00207391
],
[
0,
2.63182091,
12.73291745
]
] | agm005222226 | [
[
0.046576404501828296,
1.3458871361353861,
0.0033127346422829004
],
[
2.805551139501828,
6.755015783864614,
12.727530805357718
],
[
5.41787864220732,
4.104087947585349,
2.143343149754568
],
[
2.65890390720732,
3.996814972414652,
10.587500390245433
],
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Eu",
"Ti",
"Ti",
"Nb",
"Nb",
"Bi",
"Bi",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.07142857142857142,
0.07142857142857142,
0.6428571428571429,
0.07142857142857142
] | [
[
1.0633622,
0,
0
],
[
0,
0.93652,
0.02088051
],
[
0,
0.0208804,
1.0414768
]
] | -224.909991 | [
6.285,
6.285,
0.015,
0.015,
0.015,
0.015,
-0.002,
-0.001,
-0.002,
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-0.02,
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] | [
[
0.00113772,
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],
[
0.00113772,
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0.00150321
],
[
0.0004922,
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[
0.0004922,
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[
0.00071203,
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],
[
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[
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[
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[
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[
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[
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1
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[
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[
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[
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0,
0
],
[
0,
0.01598735,
0
],
[
0,
-0.01598735,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.748016 | pbe | true | f5be82f14e798fbf909bf1ba5601f429_122_Ni4Se2N2 |
[
"N",
"Os",
"S"
] | 4 | A2BC | NOs2S | Os2 S1 N1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.85250193,
2.85250193
],
[
2.85250193,
0,
2.85250193
],
[
2.85250193,
2.85250193,
0
]
] | agm002706576 | [
[
2.85250193,
2.85250193,
2.85250193
],
[
1.426250965,
1.426250965,
1.426250965
],
[
4.278752895,
4.278752895,
4.278752895
],
[
0,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"S",
"Os",
"Os",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.4986999,
0,
0
],
[
0,
-0.4986999,
0
],
[
0,
0,
-0.4986999
]
] | -30.269501 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.519812 | pbe | true | e0676cd60fceac66ef4c8f4c16169f48_225_Os2S1N1 |
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