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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"B",
"Ge",
"Ni"
] | 10 | A2B2C | B2GeNi2 | Ni4 Ge2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
5.6377404,
0,
0
],
[
0,
5.6377404,
0
],
[
0,
0,
3.07729083
]
] | agm002958992 | [
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1.191009135680388,
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[
4.009879335680388,
4.446731264319612,
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1.6278610643196123,
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[... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached":... | [
"Ni",
"Ni",
"Ni",
"Ni",
"Ge",
"Ge",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
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[
0,
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0
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[
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0,
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] | -57.01708 | [
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[
0.02251279,
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0
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[
0.02251279,
... | 0 | 2.043816 | pbe | true | 3be764621cb9f3f16f5fd05561199d89_127_Ni4Ge2B4 |
[
"B",
"H",
"K"
] | 4 | A2BC | BH2K | K1 B1 H2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.97431443,
2.97431443
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[
2.97431443,
0,
2.97431443
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[
2.97431443,
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0
]
] | agm002680732 | [
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1.487157215,
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4.4614716450000005,
4.4614716450000005,
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[
2.97431443,
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[
0,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": nul... | [
"H",
"H",
"K",
"B"
] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
0,
2.9293358,
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[
0,
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2.9293358
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] | -9.085475 | [
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.395952 | pbe | true | 07295aa0290039ed009afad60c67be1c_225_K1B1H2 |
[
"B",
"H",
"Pb"
] | 4 | A2BC | B2HPb | B2 H1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.95553072,
2.95553072
],
[
2.95553072,
0,
2.95553072
],
[
2.95553072,
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0
]
] | agm002681726 | [
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0,
0,
0
],
[
1.47776536,
1.47776536,
1.47776536
],
[
4.43329608,
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4.43329608
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "B", "attached": n... | [
"Pb",
"H",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.22770415,
0,
0
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[
0,
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0
],
[
0,
0,
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] | -12.520379 | [
0,
0,
0,
0
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0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 1.955455 | pbe | true | e76ce8e422f27bc57c7295a5d4de243d_225_B2H1Pb1 |
[
"B",
"Hf",
"Rb"
] | 5 | A3BC | BHfRb3 | Rb3 Hf1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
7.00151711,
0,
0
],
[
0,
7.00151711,
0
],
[
0,
0,
7.00151711
]
] | agm002409040 | [
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3.500758555,
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3.500758555
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0,
0,
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[
0,
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0
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[
0,
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3.500758555
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"Hf",
"Rb",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.29388022,
0,
0
],
[
0,
0.29388022,
0
],
[
0,
0,
0.29388022
]
] | -8.90445 | [
0.51,
1.692,
0.058,
0.06,
0.053
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.000006 | 6.100903 | pbe | true | 43468675ddce1780e666d83c883c7ddd_221_Rb3Hf1B1 |
[
"B",
"Hg",
"N"
] | 5 | A3BC | B3HgN | Hg1 B3 N1 | 3 | [
1,
1,
1
] | 3 | [
[
4.23843925,
0,
0
],
[
0,
4.23843925,
0
],
[
0,
0,
4.23843925
]
] | agm002412185 | [
[
0,
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0
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[
0,
0,
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[
2.119219625,
0,
0
],
[
0,
0,
0
],
[
2.119219625,
2.119219625,
2.119219625
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "N", "attached": n... | [
"B",
"B",
"B",
"Hg",
"N"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
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0,
0
],
[
0,
-1.7162137,
0
],
[
0,
0,
-1.7162137
]
] | -12.495253 | [
-0.001,
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
]
] | 0.000019 | 1.746902 | pbe | true | 61183d4e925fdea8e4c5b8fc2f108660_221_Hg1B3N1 |
[
"B",
"Hg",
"S"
] | 5 | A3BC | BHgS3 | Hg1 B1 S3 | 3 | [
1,
1,
1
] | 3 | [
[
3.09878609,
-0.02518359,
0.02076788
],
[
-0.01086343,
5.20948126,
-1.34951566
],
[
0.01214281,
0.39793408,
7.29489096
]
] | agm003707796 | [
[
2.6866277625969204,
1.1190495987189255,
4.763025441366934
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[
2.637247006482118,
4.2178713407048924,
0.42123332713492473
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[
1.9334429890389138,
0.6376290007182424,
1.1306408272434878
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[
2.672244920077708,
3.589179721166714,
2.136505414301936
],
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "B", "attached": n... | [
"Hg",
"B",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.13559063,
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[
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0.05265729
],
[
-0.01772322,
0.05265728,
-0.05286553
]
] | -19.058847 | [
0,
0,
0,
0,
0
] | [
[
0.00171768,
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[
0.00017525,
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0.00379198
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[
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[
-0.000809,
0.00248975,
-0.00326078
],
[
0.00097727,
0.00042138,
0.00293432
]
] | 0 | 0.965823 | pbe | true | 0d29e98c6045fc71fb0336fe92ef648d_1_Hg1B1S3 |
[
"B",
"Ho",
"O"
] | 64 | A19B9C4 | B4Ho9O19 | Ho18 B8 O38 | 3 | [
1,
1,
1
] | 3 | [
[
7.27604003,
-0.00534334,
0.00446355
],
[
1.80674826,
9.12168013,
-0.00880516
],
[
1.82859519,
2.05503574,
12.32791883
]
] | agm003283967 | [
[
7.284544129841259,
2.0703931670811087,
12.136459896024725
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[
3.626839350158742,
9.100979362918892,
0.1871173239752756
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[
5.434649294429838,
9.394428959890325,
7.358655134851418
],
[
9.098294325817974,
9.288638120955259,
7.300943799754836
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "B", "attached": n... | [
"Ho",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",... | 2023-11-16 06:57:59 | [
0.125,
0.28125,
0.59375
] | [
[
0.4546857,
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[
0.03369232,
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] | -532.659017 | [
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... | [
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[
0.00020139,
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[
-0.00098125,
-0.0010... | 2.003355 | 0.520097 | pbe | true | 79b141192d067a9c2ef315ad9a00284e_2_Ho18B8O38 |
[
"B",
"In",
"Rb"
] | 8 | A2BC | B2InRb | Rb2 In2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
4.83399917,
0,
0
],
[
0,
4.83399917,
0
],
[
2.41699958,
2.41699958,
7.84326812
]
] | agm002794289 | [
[
4.834241303768425,
1.20849979125,
1.96081703
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[
4.833757033731574,
3.62549937625,
1.96081703
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[
3.6254993737500003,
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5.88245109
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[
6.04249895875,
2.4172417162684257,
5.88245109
],
[
2.416999585,
2.416999585,
0
],... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
"B",
"B",
"Rb",
"Rb",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
2.2849994
]
] | -23.970699 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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0.00062182,
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[
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.168618 | pbe | true | 162718b8d980761235f2219f5b56e7e7_141_Rb2In2B4 |
[
"B",
"In",
"Mg"
] | 8 | A2BC | B2InMg | Mg2 In2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
6.33980934,
0,
0
],
[
0,
6.33980934,
0
],
[
3.16990467,
3.16990467,
3.2614176
]
] | agm002794904 | [
[
3.16990467,
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0
],
[
3.16990467,
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1.6307088
],
[
4.794359025637579,
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0.8153544
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[
4.754857005,
4.715354984362421,
2.4460632
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[
7.924761675,... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached":... | [
"Mg",
"Mg",
"B",
"B",
"B",
"B",
"In",
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] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.6148323,
0,
0
],
[
0,
1.6148323,
0
],
[
0,
0,
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]
] | -25.36366 | [
0,
0,
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0,
0,
0,
0
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[
0,
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[
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[
0,
0.00187675,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.756393 | pbe | true | 503b06c3b57f6c23cad1c32b0361b091_122_Mg2In2B4 |
[
"B",
"Ir",
"Ta"
] | 6 | A4BC | B4IrTa | B4 Ir1 Ta1 | 3 | [
1,
1,
1
] | 3 | [
[
3.10695143,
0,
0
],
[
-1.553475715,
2.690698867,
0
],
[
0,
0,
6.580143437
]
] | oqmd-8059056 | [
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1.5534800000000002,
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[
5.283697336735446e-17,
1.7938,
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1.5534800000000002,
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5.283697336735446e-17,
1.7938,
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],
[
0,
0,
3.29007
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ta", "attached": ... | [
"B",
"B",
"B",
"B",
"Ir",
"Ta"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
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0.16666666666666666
] | [
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0
],
[
0,
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],
[
0,
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] | -48.0941 | [
0,
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] | [
[
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[
0,
0,
0.000343
],
[
0,
0,
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],
[
0,
0,
-0.000343
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.007833 | null | pbe | true | d1d0e707ee8b633b64ba821a78021868_191_Ta1B4Ir1 |
[
"B",
"Ir",
"Sm"
] | 20 | A3BC | BIr3Sm | Sm4 B4 Ir12 | 3 | [
1,
1,
1
] | 3 | [
[
5.9613346,
0,
0
],
[
-2.9806673,
5.1626672,
0
],
[
0,
0,
10.12275029
]
] | agm003724005 | [
[
-2.980667306236506e-8,
3.441778150542224,
2.5306875725
],
[
2.980667329806673,
1.7208890494577758,
7.592062717500001
],
[
0,
0,
5.061375145
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[
0,
0,
0
],
[
2.980667329806673,
1.7208890494577758,
1.2795457012243614
],
[
-2.980667... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sm", "attached": ... | [
"Sm",
"Sm",
"Sm",
"Sm",
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-0.3901066,
0,
0
],
[
0,
-0.3901066,
0
],
[
0,
0,
-0.5294441
]
] | -161.818851 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
[
0,
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[
0,
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[
0,
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0
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[
0,
0,
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[
0,
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[
0,
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[
0,
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[
0,
0,
-0.0002016
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[
0,
0.00069495,
0
],
[
0.0006... | 0.000003 | 11.619736 | pbe | true | 24b267c03ae16886157ab3c4a8d1c614_194_Sm4B4Ir12 |
[
"B",
"Ir",
"Zn"
] | 6 | A3B2C | B2Ir3Zn | Zn1 B2 Ir3 | 3 | [
1,
1,
1
] | 3 | [
[
2.85354614,
0,
0
],
[
0,
5.62536312,
0
],
[
0,
-2.81268156,
4.87170737
]
] | agm002361186 | [
[
0,
0,
0
],
[
1.42677307,
2.81268156,
0
],
[
1.42677307,
1.40634078,
2.435853685
],
[
1.42677307,
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2.435853685
],
[
0,
-2.8126815683336195e-8,
3.247804929572358
],
[
0,
2.812681588126816,
1.623902440427642
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Zn",
"Ir",
"Ir",
"Ir",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
[
1.0061772,
0,
0
],
[
0,
0.6374751,
0
],
[
0,
0,
0.6374751
]
] | -41.642853 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 2.406044 | pbe | true | b447013e958c72770120fede9d3c1636_191_Zn1B2Ir3 |
[
"B",
"K",
"Si"
] | 6 | ABC | BKSi | K2 Si2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
10.23822897,
-1.87882771,
0
],
[
10.23822897,
1.87882771,
0
],
[
0,
0,
5.36103093
]
] | agm003039847 | [
[
12.86343046042237,
6.450559811235337e-17,
0
],
[
7.61302747957763,
4.6516704350162287e-17,
0
],
[
16.646633390963128,
1.6525418164476948e-17,
2.680515465
],
[
3.8298245490368696,
-1.316221150686303e-17,
2.680515465
],
[
14.572930485176162,
-3... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": nu... | [
"K",
"K",
"B",
"B",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-1.7089477,
0,
0
],
[
0,
0.18773249,
0
],
[
0,
0,
-0.7728568
]
] | -23.18061 | [
0,
0,
0,
0,
0,
0
] | [
[
0.04901793,
0,
0
],
[
-0.04901793,
0,
0
],
[
0.02859695,
0,
0
],
[
-0.02859695,
0,
0
],
[
0.03995153,
0,
0
],
[
-0.03995153,
0,
0
]
] | 0 | 1.863859 | pbe | true | bddc13119e8e8d6366f9d0e2793332ba_65_K2Si2B2 |
[
"B",
"La",
"Se"
] | 10 | A3BC | BLaSe3 | La2 B2 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
4.26702758,
-0.01783581,
-0.39637439
],
[
-2.1876379,
7.75133721,
0.37014501
],
[
-0.72122682,
-0.07843435,
7.90592277
]
] | agm003714214 | [
[
-0.17497876959180422,
6.4880473376547245,
2.7103753633692445
],
[
1.8009547502625682,
2.405860845158597,
0.6359595241416266
],
[
-1.1874248235343179,
4.9105318409466845,
6.299550658199592
],
[
2.0922983373288857,
3.9049886556084177,
4.9524547369416405
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "B", "attached":... | [
"La",
"La",
"B",
"B",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.23185062,
0.00582548,
0.03584465
],
[
0.00582566,
0.2316036,
0.07006883
],
[
0.03584453,
0.07006888,
0.28288794
]
] | -53.667758 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00216286,
0.00025781,
-0.00155485
],
[
0.00176009,
0.00008973,
0.00034651
],
[
0.00115364,
0.00131991,
-0.0037026
],
[
-0.00129963,
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0.00410663
],
[
0.00186622,
-0.0007338,
0.0004813
],
[
-0.00405169,
-0.0034858,... | -0.000001 | -0.068001 | pbe | true | 53b4984c15b5fe51cdc1672db520360b_2_La2B2Se6 |
[
"B",
"Li",
"S"
] | 8 | A2BC | BLiS2 | Li2 B2 S4 | 3 | [
1,
1,
1
] | 3 | [
[
6.37617733,
-0.02301242,
-0.00401217
],
[
-0.08432427,
7.23097774,
0.04458318
],
[
-0.84177267,
2.32520908,
4.04960804
]
] | agm003089489 | [
[
0.20783225066438873,
0.7452192602190818,
0.9295316695812943
],
[
2.580006181010129,
2.294854920538406,
2.571196676290782
],
[
3.283345048312427,
5.489613888537495,
2.454137626707752
],
[
0.6625726385862638,
3.9758922655905544,
1.2083811376247637
],
[... | [{"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": "B", "attached": n... | [
"S",
"S",
"S",
"S",
"B",
"B",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.02429572,
-0.3932067,
0.39625654
],
[
-0.39320672,
0.06910866,
-0.05741892
],
[
0.39625645,
-0.057419,
-0.05122243
]
] | -39.537063 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00681542,
0.00363567,
-0.00496995
],
[
0.0082192,
-0.00185442,
0.00166666
],
[
0.00769419,
0.00430777,
-0.00473399
],
[
-0.00117625,
0.00425521,
-0.00535771
],
[
-0.02060038,
-0.023979,
-0.00331049
],
[
0.00981133,
0.0186093... | 0 | 0 | pbe | true | 425714cea42d50a8766aa72e8f9f1083_8_Li2B2S4 |
[
"B",
"Li",
"Si"
] | 4 | A2BC | B2LiSi | Li1 Si1 B2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.60546713,
2.60546713
],
[
2.60546713,
0,
2.60546713
],
[
2.60546713,
2.60546713,
0
]
] | agm002694114 | [
[
2.60546713,
2.60546713,
2.60546713
],
[
1.302733565,
1.302733565,
1.302733565
],
[
3.908200695,
3.908200695,
3.908200695
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": ... | [
"Si",
"B",
"B",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
10.281506,
0,
0
],
[
0,
10.281506,
0
],
[
0,
0,
10.281506
]
] | -17.517541 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.317487 | pbe | true | 24cbbb72468799b72e202c84d84369f7_225_Li1Si1B2 |
[
"B",
"Li",
"W"
] | 5 | A2B2C | B2Li2W | Li2 B2 W1 | 3 | [
1,
1,
1
] | 3 | [
[
3.10958299,
0,
0
],
[
0,
3.10958299,
0
],
[
1.55479149,
1.55479149,
4.98462868
]
] | agm002930465 | [
[
1.5547914941409473,
1.5547914941409473,
0.8564117452102873
],
[
3.1095829858590527,
3.1095829858590527,
4.128216934789713
],
[
0,
0,
0
],
[
3.1095829874999996,
1.5547914925,
2.49231434
],
[
1.5547914925,
3.1095829874999996,
2.49231434
]... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": n... | [
"B",
"B",
"W",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-0.3721114,
0,
0
],
[
0,
-0.3721114,
0
],
[
0,
0,
-0.48774913
]
] | -29.875958 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0.0013482
],
[
0,
0,
-0.0013482
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000017 | 2.498014 | pbe | true | e598d791a148d75bcb8383487f16ad20_139_Li2B2W1 |
[
"B",
"Mg",
"Mo"
] | 5 | A3BC | BMg3Mo | Mg3 B1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
5.2251556,
0,
0
],
[
0,
5.2251556,
0
],
[
0,
0,
5.2251556
]
] | agm002411455 | [
[
0,
0,
0
],
[
2.6125778,
2.6125778,
2.6125778
],
[
0,
2.6125778,
0
],
[
0,
0,
2.6125778
],
[
2.6125778,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached":... | [
"Mo",
"B",
"Mg",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.717849,
0,
0
],
[
0,
1.717849,
0
],
[
0,
0,
1.717849
]
] | -12.571382 | [
2.184,
-0.162,
0.011,
-0.013,
0.031
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.362011 | 4.90745 | pbe | true | 15ff86c788b5c45f87b3a33a481bf2e3_221_Mg3B1Mo1 |
[
"B",
"Mo",
"Np"
] | 3 | ABC | BMoNp | B1 Mo1 Np1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.947635,
2.947635
],
[
2.947635,
0,
2.947635
],
[
2.947635,
2.947635,
0
]
] | oqmd-3777416 | [
[
1.4738199999999977,
1.4738199999999977,
1.4738199999999977
],
[
0,
0,
0
],
[
4.421450000000002,
4.421450000000002,
4.421450000000002
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Np", "attached": ... | [
"B",
"Mo",
"Np"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
13.7307,
0,
0
],
[
0,
13.7307,
0
],
[
0,
0,
13.7307
]
] | -27.396 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.13331 | null | pbe | true | 175674aae074fd097fa9f84eca1b50cf_216_Np1B1Mo1 |
[
"B",
"Mg",
"Tm"
] | 6 | A4BC | B4MgTm | Tm1 Mg1 B4 | 3 | [
1,
1,
1
] | 3 | [
[
3.24331409,
0,
-1.0014832
],
[
-0.30924154,
3.22853739,
-1.00148321
],
[
0.08784166,
0.09665693,
6.03697063
]
] | agm005826305 | [
[
0.6228181975000001,
2.4697315075,
2.0170021074999998
],
[
0,
0,
0
],
[
2.1315890338676984,
0.5611088093302825,
1.1506723890483943
],
[
1.7113901012901478,
1.8831458933677316,
-0.21014088720002308
],
[
2.6666029911323017,
1.1498168156697177,
... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": ... | [
"Tm",
"Mg",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.75472957,
0.0557325,
0.16402814
],
[
0.0557325,
0.76540583,
0.18048996
],
[
0.16402814,
0.18048996,
1.235287
]
] | -33.947904 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00007373,
-0.00008113,
-0.00023877
],
[
-0.00020577,
-0.00022642,
-0.00066638
],
[
0.00007373,
0.00008113,
0.00023877
],
[
0.00020577,
0.00022642,
0.00066638
]
] | -0.000006 | 2.108938 | pbe | true | 4ca68a83bf1015925af52e7fd136f77a_119_Tm1Mg1B4 |
[
"B",
"N",
"O"
] | 4 | A2BC | B2NO | B2 N1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.33175467,
2.33175467
],
[
2.33175467,
0,
2.33175467
],
[
2.33175467,
2.33175467,
0
]
] | agm002638494 | [
[
1.165877335,
1.165877335,
1.165877335
],
[
3.497632005,
3.497632005,
3.497632005
],
[
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] | 0 | 0.937764 | pbe | true | ca16778d981c1651fce73281d8d861cf_225_B2N1O1 |
[
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1,
1,
1
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[
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1,
1
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[
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0.0000... | 0 | 1.409198 | pbe | true | d1a5b3951918c04b3ad03b322312ff9f_6_Na2B2Pb2 |
[
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[
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[
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[
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0.0002108... | 0 | 5.279807 | pbe | true | 0d8e2c707770115468c8ea71af2f3502_8_Nd2B4Pt5 |
[
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1,
1
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... | 0.04378 | 16.33216 | pbe | true | a0b9711ae6d8e02acbd4d4a666bb3f1a_69_Np2Ni5B4 |
[
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1,
1,
1
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[
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[
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1
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... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "B", "attached":... | [
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] | 3.692535 | 8.150049 | pbe | true | 869014712da5029e00f64486cee09f2f_12_Np2Re2B2 |
[
"B",
"Ni",
"Zr"
] | 7 | A4B2C | B4Ni2Zr | Zr1 Ni2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
3.00575884,
0,
-0.68530798
],
[
-0.17168265,
3.22323576,
-0.75300103
],
[
-0.0501036,
-0.1381919,
6.71452115
]
] | agm005968074 | [
[
2.2604863755794584,
2.5207753626834934,
2.980197752160397
],
[
0.5234862144205416,
0.5642684973165064,
2.2960143878396035
],
[
1.818049575343046,
2.043870207635949,
1.0396864897894407
],
[
0.9659230146569538,
1.0411736523640505,
4.2365256502105595
],
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached":... | [
"Ni",
"Ni",
"B",
"B",
"B",
"B",
"Zr"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
-5.265084,
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[
-0.01874799,
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],
[
-0.26797926,
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]
] | -50.004944 | [
0,
0,
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0,
0,
0,
0
] | [
[
0.00036518,
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0.00160168
],
[
-0.00036518,
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[
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[
0.00038163,
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0.00167384
],
[
0.00011832,
0.00012754,
0.00051896
],
[
-0.00011832,
-0.0001... | 0.000064 | 3.885014 | pbe | true | 3259f840f9fa2a88d10ac6e939f9056d_71_Zr1Ni2B4 |
[
"B",
"O",
"Sc"
] | 4 | A2BC | B2OSc | Sc1 B2 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.80214084,
2.80214084
],
[
2.80214084,
0,
2.80214084
],
[
2.80214084,
2.80214084,
0
]
] | agm002637867 | [
[
2.80214084,
2.80214084,
2.80214084
],
[
1.40107042,
1.40107042,
1.40107042
],
[
4.20321126,
4.20321126,
4.20321126
],
[
0,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sc", "attached": nu... | [
"Sc",
"B",
"B",
"O"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.20496175,
0,
0
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[
0,
0.20496175,
0
],
[
0,
0,
0.20496175
]
] | -20.412907 | [
0,
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | -0.000001 | 1.627701 | pbe | true | 5826c045b32f9c42518ce51e474e16f2_225_Sc1B2O1 |
[
"B",
"Os",
"Se"
] | 4 | A2BC | B2OsSe | B2 Os1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.81842021,
2.81842021
],
[
2.81842021,
0,
2.81842021
],
[
2.81842021,
2.81842021,
0
]
] | agm002641823 | [
[
1.409210105,
1.409210105,
1.409210105
],
[
4.227630315000001,
4.227630315000001,
4.227630315000001
],
[
2.81842021,
2.81842021,
2.81842021
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
"Os",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.14441575,
0,
0
],
[
0,
0.14441575,
0
],
[
0,
0,
0.14441575
]
] | -22.472972 | [
0,
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0,
0
] | [
[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.747683 | pbe | true | ed1ef5339bf1bd2eb948cb00525a4fd9_225_B2Os1Se1 |
[
"B",
"P",
"Rb"
] | 4 | A2BC | B2PRb | Rb1 B2 P1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.24003933,
3.24003933
],
[
3.24003933,
0,
3.24003933
],
[
3.24003933,
3.24003933,
0
]
] | agm002641790 | [
[
0,
0,
0
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[
1.620019665,
1.620019665,
1.620019665
],
[
4.860058995,
4.860058995,
4.860058995
],
[
3.24003933,
3.24003933,
3.24003933
]
] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": n... | [
"P",
"B",
"B",
"Rb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
6.123071,
0,
0
],
[
0,
6.123071,
0
],
[
0,
0,
6.123071
]
] | -11.819441 | [
0,
0,
0,
0
] | [
[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.359306 | pbe | true | adba185da7929d38236e0e7781c2e569_225_Rb1B2P1 |
[
"B",
"P",
"Zr"
] | 8 | A2BC | BPZr2 | Zr4 B2 P2 | 3 | [
1,
1,
1
] | 3 | [
[
6.67185892,
0,
0
],
[
0,
6.67185892,
0
],
[
3.33592946,
3.33592946,
3.02466163
]
] | agm002797873 | [
[
0,
0,
0
],
[
6.67185892,
3.33592946,
1.512330815
],
[
3.33592946,
3.33592946,
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[
3.33592946,
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[
4.850354967548396,
1.66796473,
0.7561654075
],
[
1.8215039524516032,
5.00389419,
0.7561654075
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": n... | [
"P",
"P",
"B",
"B",
"Zr",
"Zr",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.01072466,
0,
0
],
[
0,
-0.01072466,
0
],
[
0,
0,
0.5634402
]
] | -62.34567 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
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[
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[
0,
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[
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[
0.00252214,
0,
0
],
[
0,
0.00252214,
0
],
[
0,
-0.00252214,
0
]
] | -0 | 1.574593 | pbe | true | 10f5ff1972cfea1c052b0a111c3b95ab_122_Zr4B2P2 |
[
"B",
"Pa",
"Se"
] | 11 | A8B2C | B2PaSe8 | Pa1 B2 Se8 | 3 | [
1,
1,
1
] | 3 | [
[
6.85285115,
0.89104439,
0.67608793
],
[
1.48742698,
7.64223894,
-1.86993683
],
[
1.48742698,
0.25691398,
7.86349
]
] | agm003524917 | [
[
0,
0,
0
],
[
7.652524709684357,
7.1991185114196,
5.462395781683246
],
[
2.175180400315643,
1.5910787985803996,
1.2072453183167535
],
[
3.1805341349423877,
2.367263865358113,
7.251831352208153
],
[
6.6471709750576125,
1.1687829198123845,
6... | [{"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": "B", "attached":... | [
"Pa",
"B",
"B",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.7272727272727273
] | [
[
0.19734307,
0.00077352,
0.00058692
],
[
0.00077356,
0.18833064,
0.01150251
],
[
0.00058695,
0.01150251,
0.18189864
]
] | -53.760671 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
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[
0.00048776,
0.00032126,
0.00024376
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[
0.00078575,
0.00014496,
0.00289048
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[
-0.00078575,
-0.00282275,
0.0006387
],
[
0.00310423,
-0.00098135,
-0.00074461
],
[... | 0.003521 | 7.685335 | pbe | true | c00571481a4e88d69dbc03f1811c5575_12_Pa1B2Se8 |
[
"B",
"Pb",
"W"
] | 5 | A3BC | BPbW3 | B1 Pb1 W3 | 3 | [
1,
1,
1
] | 3 | [
[
4.999072,
0,
0
],
[
0,
4.999072,
0
],
[
0,
0,
4.999072
]
] | agm002404046 | [
[
0,
0,
0
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[
2.499536,
2.499536,
2.499536
],
[
0,
2.499536,
0
],
[
0,
0,
2.499536
],
[
2.499536,
0,
0
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "B", "attached": n... | [
"Pb",
"B",
"W",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.41102046,
0,
0
],
[
0,
-0.41102046,
0
],
[
0,
0,
-0.41102046
]
] | -28.477708 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 7.293208 | pbe | true | e49e5e40efdf30c35ee455cba6a45bce_221_B1Pb1W3 |
[
"B",
"Pd",
"Zn"
] | 10 | A2B2C | B2PdZn2 | Zn4 B4 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
5.66895617,
0,
0
],
[
0,
5.66895617,
0
],
[
0,
0,
3.49109904
]
] | agm002959444 | [
[
1.0663458483795356,
3.900823933379536,
1.74554952
],
[
3.900823933379536,
4.602610321620465,
1.74554952
],
[
4.602610321620465,
1.7681322366204644,
1.74554952
],
[
1.7681322366204644,
1.0663458483795356,
1.74554952
],
[
2.256224771002967,
5.0... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Zn",
"Zn",
"Zn",
"Zn",
"B",
"B",
"B",
"B",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
4.668696,
0,
0
],
[
0,
4.668696,
0
],
[
0,
0,
4.601447
]
] | -40.700074 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00116772,
0.00116772,
0
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[
0.00116772,
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0
],
[
-0.00116772,
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0
],
[
-0.00116772,
0.00116772,
0
],
[
-0.00107175,
-0.00107175,
0
],
[
-0.00107175,
0.00107175,
0
],
[
0.00107175,
0.001... | -0.000005 | 1.701837 | pbe | true | 7f01f26f0117c6d056b1f48c2afc4574_127_Zn4B4Pd2 |
[
"B",
"Pd",
"Zr"
] | 10 | A2B2C | B2PdZr2 | Zr4 B4 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
6.35271012,
0,
0
],
[
0,
6.35271012,
0
],
[
0,
0,
3.44292249
]
] | agm002959483 | [
[
2.5623063561165806,
5.738661416116581,
0
],
[
5.738661416116581,
3.79040376388342,
0
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[
3.79040376388342,
0.6140487038834196,
0
],
[
0.6140487038834196,
2.5623063561165806,
0
],
[
1.1492873377227504,
4.325642397722751,
1.721461245
],
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": ... | [
"B",
"B",
"B",
"B",
"Zr",
"Zr",
"Zr",
"Zr",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
0.7706027,
0,
0
],
[
0,
0.7706027,
0
],
[
0,
0,
2.3992407
]
] | -77.907587 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00208393,
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0
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[
-0.00208393,
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0
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[
0.00208393,
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0
],
[
0.00208393,
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[
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-0.00509914,
0
],
[
-0.00509914,
0.00509914,
0
],
[
0.00509914,
0.005... | 0 | 4.566074 | pbe | true | 2b8afcdb03f71940425344992a1dae66_127_Zr4B4Pd2 |
[
"B",
"Pr",
"Pt"
] | 8 | A5B2C | BPr2Pt5 | Pr2 B1 Pt5 | 3 | [
1,
1,
1
] | 3 | [
[
5.81334005,
0.00032307,
0.00045018
],
[
0.00045593,
5.813516,
-0.00007045
],
[
-2.9062799,
-2.906725,
4.68851984
]
] | agm003469007 | [
[
0.00035190902552319453,
2.906832420143853,
2.5211419200571363
],
[
2.907121930656133,
0.00031564628573481324,
2.5213704231496266
],
[
2.9076949568829855,
2.9070948756245265,
4.232259164169412
],
[
4.350556163954684,
1.4631845290401893,
0.1545002563198280... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": ... | [
"Pr",
"Pr",
"B",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.625
] | [
[
0.08791155,
-0.05807294,
-0.03886725
],
[
-0.05807261,
0.04692961,
-0.01474552
],
[
-0.03886721,
-0.01474569,
0.01464381
]
] | -53.430422 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00027266,
0.00012596,
0.00040387
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[
-0.00002389,
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0.00072707
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[
-0.0002007,
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0.00147611
],
[
-0.00003969,
0.00029985,
-0.00106303
],
[
0.00000405,
0.00024977,
-0.00051345
],
[
0.00047086,
0.000069... | 0 | 0.945342 | pbe | true | f1b2d8dcd9b5e06a4fd8185121984cf1_107_Pr2B1Pt5 |
[
"B",
"Pt",
"Re"
] | 10 | A2B2C | BPt2Re2 | Re4 B2 Pt4 | 3 | [
1,
1,
1
] | 3 | [
[
5.79599245,
0,
0
],
[
0,
5.79599245,
0
],
[
0,
0,
4.32390603
]
] | agm002959721 | [
[
2.014821674484538,
4.912817899484538,
0
],
[
4.912817899484538,
3.781170775515462,
0
],
[
3.781170775515462,
0.883174550515462,
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... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": ... | [
"Re",
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] | 2023-11-16 06:57:59 | [
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[
"B",
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] | 8 | A2BC | BRbRu2 | Rb2 B2 Ru4 | 3 | [
1,
1,
1
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[
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0,
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... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached":... | [
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] | 4.476325 | 7.172199 | pbe | true | aa67b3e418bc3225db6fa434a00fdb75_227_Rb2B2Ru4 |
[
"B",
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1,
1,
1
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[
0,
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... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": ... | [
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] | 2.660943 | 10.386459 | pbe | true | 4be0cef954df2aa20a648f1a808f44b3_187_Rb2Ti2B2 |
[
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1,
1,
1
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Y", "attached": n... | [
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] | -0.000001 | 2.733198 | pbe | true | db63c8781cfaf1cccf0cf3b25f1aad44_221_Y3B1Sb1 |
[
"B",
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1,
1,
1
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... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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0.00253948... | 0.00025 | 20.10428 | pbe | true | ea26461bb1db94005c2f0d28f827478d_140_Zr10B4Sb2 |
[
"B",
"Sn",
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] | 5 | A3BC | B3SnTl | Tl1 Sn1 B3 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.60816805,
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "B", "attached":... | [
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[
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[
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] | 0 | 2.400759 | pbe | true | 84f65ca782c3296cf80a6e5fc9b3bfef_221_Tl1Sn1B3 |
[
"B",
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] | 9 | A6B2C | B6TbTi2 | Tb1 Ti2 B6 | 3 | [
1,
1,
1
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[
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[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": ... | [
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[
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... | 0 | 1.61316 | pbe | true | d8eea0ef782da2987605596624c206e6_71_Tb1Ti2B6 |
[
"B",
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] | 8 | A2BC | B2TlZn | Tl2 Zn2 B4 | 3 | [
1,
1,
1
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0,
0
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[
0,
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[
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[
4.635949925,
3.70873357071... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Tl",
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[
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] | 0 | 2.900124 | pbe | true | a698d43dfece309185e71cbe706dcf99_141_Tl2Zn2B4 |
[
"B",
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] | 6 | ABC | BZnZr | Zr2 Zn2 B2 | 3 | [
1,
1,
1
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[
3.56004539,
0,
0
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[
-1.7800227,
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[
0,
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] | agm001025946 | [
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[
1.7800227114142726,
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2.755857204115209... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Zr",
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] | 2023-11-16 06:57:59 | [
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[
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] | -34.928956 | [
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[
0,
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[
0,
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0.00203271
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] | 0 | 3.241961 | pbe | true | 9f9f242b48ed5ac962c93aba836f05fb_12_Zr2Zn2B2 |
[
"Ba",
"Bi",
"Fe"
] | 5 | A3BC | Ba3BiFe | Ba3 Fe1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.78101933,
0,
0
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[
0,
5.78101933,
0
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[
0,
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached"... | [
"Fe",
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"Ba",
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] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
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[
0,
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[
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] | -18.120383 | [
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0,
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[
0,
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[
0,
0,
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]
] | 1.131227 | 3.850535 | pbe | true | d1d08946ca5feb68380d71c6456d1018_221_Ba3Fe1Bi1 |
[
"Ba",
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] | 14 | A3B3C | BaBi3Na3 | Ba2 Na6 Bi6 | 3 | [
1,
1,
1
] | 3 | [
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10.1845179,
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0
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[
5.09225677,
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[
5.09225823,
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] | agm003549477 | [
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Na", "attached"... | [
"Ba",
"Ba",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
[
0.12824339,
9e-8,
0
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[
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0
],
[
0,
0,
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] | -38.839603 | [
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[
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[
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[
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[
-0.00313468,
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[
0.00537785,
... | 0.000033 | 8.356868 | pbe | true | 94ab3cfbf102130af25145372711f304_148_Ba2Na6Bi6 |
[
"Ba",
"Ca",
"Pt"
] | 10 | A3BC | BaCa3Pt | Ba2 Ca6 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
8.18010121,
0.00014783,
-0.00218671
],
[
0.00004064,
6.80098594,
0.00109489
],
[
0.00406813,
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]
] | agm003052998 | [
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[
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3.765379067992734
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[
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6.304776080652043,
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"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",
"Ba",
"Ba",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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[
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[
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] | -32.536829 | [
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] | [
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[
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[
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[
-0.00239389,
0.0017081,
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[
-0.00406324,
0.00144816... | 0 | 3.428354 | pbe | true | af9963821c6cd6028d87e47a1fa655f0_4_Ba2Ca6Pt2 |
[
"Ba",
"Ca",
"Rh"
] | 10 | A3BC | BaCa3Rh | Ba2 Ca6 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.18311259,
-4e-8,
8.87795365
],
[
-2.09155626,
3.6226818,
8.87795365
],
[
-2.09155633,
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]
] | agm003053148 | [
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[
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[
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14.641006859725056
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[
1.794904701515562,
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14.641006859725055
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Rh",
"Rh",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
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[
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[
0,
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] | -31.642416 | [
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[
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[
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[
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[
0.00245737,
0.00422... | 0.000243 | 12.011038 | pbe | true | bf0adac3d14992c9949d05f075019b33_148_Ba2Ca6Rh2 |
[
"Ba",
"Ca",
"Tc"
] | 4 | A2BC | Ba2CaTc | Ba2 Ca1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
3.81915233,
0,
0
],
[
0,
4.79366239,
-0.16157807
],
[
0,
2.69989768,
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]
] | agm004145550 | [
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0,
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[
0,
6.573271935046772,
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[
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],
[
1.909576165,
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ba",
"Ba",
"Tc"
] | 2023-11-16 06:57:59 | [
0.5,
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] | [
[
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[
0,
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[
0,
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]
] | -13.747879 | [
0.001,
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[
0,
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[
0,
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[
0,
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0.00455162
]
] | 0.581652 | 6.842359 | pbe | true | 3b464ed203307c529261c053eb1e7c81_38_Ba2Ca1Tc1 |
[
"Ba",
"Cd",
"Pb"
] | 19 | A12B6C | BaCd6Pb12 | Ba1 Cd6 Pb12 | 3 | [
1,
1,
1
] | 3 | [
[
9.1166267,
0,
0
],
[
-3.03887556,
8.59523807,
0
],
[
-3.03887556,
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] | agm003684349 | [
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[
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[
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2.721614430835972
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[
2.2221888855345493,
-1.5713248211428432,... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pb", "attached"... | [
"Ba",
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"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.05263157894736842,
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0.631578947368421
] | [
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0
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[
0,
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[
0,
0,
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] | -51.331769 | [
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[
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[
0.00080... | -0 | 12.098464 | pbe | true | 0c2106861f02f23f5c7dff1162c9190e_204_Ba1Cd6Pb12 |
[
"Ba",
"Cr",
"Y"
] | 3 | ABC | BaCrY | Ba1 Y1 Cr1 | 3 | [
1,
1,
1
] | 3 | [
[
5.49805149,
0,
0
],
[
-2.74902575,
4.76145226,
0
],
[
0,
0,
3.80806286
]
] | agm004097101 | [
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0,
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[
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],
[
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3.1743015225381748,
2.1679379546462343
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Y", "attached":... | [
"Ba",
"Cr",
"Y"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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] | [
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0,
0
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[
0,
0.93996704,
0
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[
0,
0,
0.84970605
]
] | -15.822557 | [
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3.82,
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] | [
[
0,
0,
0.00157186
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[
0,
0,
0.00154318
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[
0,
0,
-0.00311504
]
] | 4.094762 | 3.943048 | pbe | true | 3aed68307867f8546d44177874ee777d_156_Ba1Y1Cr1 |
[
"Ba",
"Cs",
"P"
] | 6 | ABC | BaCsP | Cs2 Ba2 P2 | 3 | [
1,
1,
1
] | 3 | [
[
5.68193885,
0,
0
],
[
0,
5.68193885,
0
],
[
0,
0,
8.2145902
]
] | agm002349904 | [
[
1.4204847125,
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5.021010786055866
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[
4.2614541374999995,
4.2614541374999995,
3.193579413944134
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[
4.2614541374999995,
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6.6622444243353565
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[
1.4204847125,
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1.552345775664644
],
[
1.4204847125,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cs", "attached": ... | [
"Cs",
"Cs",
"P",
"P",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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] | [
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[
0,
0.06870922,
0
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[
0,
0,
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]
] | -20.255144 | [
0,
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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
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[
0,
0,
0
]
] | 0 | -0.030581 | pbe | true | c3608cef8c8106d04a3ba1a03f4b909a_129_Cs2Ba2P2 |
[
"Ba",
"Cu",
"Sb"
] | 4 | A2BC | BaCuSb2 | Ba1 Cu1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
5.18226417,
0,
0
],
[
0,
5.23914002,
0.01185156
],
[
0,
0.04241393,
4.92166837
]
] | agm004054379 | [
[
0,
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[
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[
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0.1391565109944616,
4.713837582157815
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[
2.591132085,
0.2554861813877758,
1.4716700936678127
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cu", "attached"... | [
"Ba",
"Cu",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0,
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[
0,
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],
[
0,
-0.03113862,
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]
] | -15.746396 | [
0,
0,
0,
0
] | [
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0,
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[
0,
0.01842495,
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[
0,
-0.00401207,
0.00450108
],
[
0,
-0.00583894,
0.00311306
]
] | 0 | 1.489327 | pbe | true | 92dd4214dc23ec836361e08f189ec152_6_Ba1Cu1Sb2 |
[
"Ba",
"Cu",
"Pd"
] | 4 | A2BC | Ba2CuPd | Ba2 Cu1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
5.83870918,
-1.68236957,
-3.01569266
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[
-1.50296086,
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3.01569266
],
[
-4.04872252,
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5.44026586
]
] | agm004290431 | [
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[
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[
0,
0,
0
],
[
-2.77584169,
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4.22797926
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached"... | [
"Ba",
"Ba",
"Cu",
"Pd"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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[
0.14277337,
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0.5722146
],
[
-0.55496883,
0.5722146,
-2.029045
]
] | -10.295978 | [
0,
0,
0,
0
] | [
[
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[
-0.00056502,
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0.00086061
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000082 | 3.445773 | pbe | true | 044fe610bc2de376792ec2a97f78bcc6_71_Ba2Cu1Pd1 |
[
"Ba",
"Cu",
"Sr"
] | 4 | A2BC | BaCuSr2 | Ba1 Sr2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.9833529,
-0.05538156,
-1e-8
],
[
2.97574159,
6.31785144,
-1e-8
],
[
-4.97954528,
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3.76427818
]
] | agm003855891 | [
[
4.979547245,
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[
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1.88213908
],
[
0,
0,
0
],
[
1.4878717775,
3.1589263400000003,
1.88213908
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached"... | [
"Ba",
"Cu",
"Sr",
"Sr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0.08406244,
-3.6e-7
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[
0.08406244,
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-2.3e-7
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[
-3.6e-7,
-2.3e-7,
-0.69757795
]
] | -8.231452 | [
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000045 | 4.809353 | pbe | true | 7d06b5cba6bc99df62d270c8b60f0907_119_Ba1Sr2Cu1 |
[
"Ba",
"F",
"Sn"
] | 18 | A6B2C | BaF6Sn2 | Ba2 Sn4 F12 | 3 | [
1,
1,
1
] | 3 | [
[
7.75072818,
0.21157531,
2.72816971
],
[
2.62316087,
6.50669279,
2.48651235
],
[
1.09932811,
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7.35094374
]
] | agm005654262 | [
[
3.2583335603300054,
0.6604811320989343,
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[
8.214883599669996,
5.662993667901065,
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[
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],
[
3.304098469874109,
2.607606149837999,
3.6172345380512962
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sn", "attached": ... | [
"Ba",
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] | 2023-11-16 06:57:59 | [
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0.2222222222222222
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[
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-0.000... | 0 | 0 | pbe | true | 790f0f51c287240667800956335c8526_15_Ba2Sn4F12 |
[
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] | 10 | A2B2C | Ba2F2W | Ba4 W2 F4 | 3 | [
1,
1,
1
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[
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... | 9.050279 | 5.646015 | pbe | true | ef8ab86393783ab3e34343ff3d09c60b_127_Ba4W2F4 |
[
"Ba",
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1,
1,
1
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[
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0,
0
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[
0,
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[
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] | 6.951663 | 3.354407 | pbe | true | 2586f4b84262bdf7a0848fa084a358b0_191_Ba1Fe2Pt3 |
[
"Ba",
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1,
1,
1
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0
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[
0,
4.98304397,
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0,
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ga", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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-0.0004747... | -0 | 0 | pbe | true | dbd853060f3f4351dc4184098777b9c3_4_Ba2Ga2H10 |
[
"Ba",
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] | 9 | A6B2C | BaGa6Li2 | Ba1 Li2 Ga6 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
7.40881612,
0
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[
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[
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-1.464... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ba",
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] | 2023-11-16 06:57:59 | [
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[
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[
0,
0.0044939,
0
]... | 0 | 3.238456 | pbe | true | 40f353155c8375c6dd87af2827dd31d4_71_Ba1Li2Ga6 |
[
"Ba",
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"O"
] | 12 | A4BC | Ba4GeO | Ba8 Ge2 O2 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[
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0
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[
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ge", "attached": ... | [
"Ba",
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"Ba",
"Ba",
"Ba",
"Ba",
"Ge",
"Ge",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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-0.002... | 1.294124 | 8.744028 | pbe | true | 1220ab4fb049bc794233b1b859bf1968_15_Ba8Ge2O2 |
[
"Ba",
"H",
"I"
] | 8 | A2BC | BaHI2 | Ba2 H2 I4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
6.78423415,
0
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[
3.39211707,
3.39211707,
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] | agm002835541 | [
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[
3.392117075,
3.39211707... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "I", "attached": n... | [
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0.25,
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[
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] | -21.765224 | [
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[
0,
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[
0,
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0
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[
0,
0,
0
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] | 2 | 0 | pbe | true | 9458013ed3abe5c384ac93b0aa85b1b9_122_Ba2H2I4 |
[
"Ba",
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"Te"
] | 80 | A12B5C3 | Ba12H5Te3 | Ba48 Te12 H20 | 3 | [
1,
1,
1
] | 3 | [
[
15.8828062,
0,
0
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[
-5.29426873,
14.97445328,
0
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[
-5.29426873,
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12.96825695
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] | agm001254385 | [
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9.264970285,
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[
11.912104651249999,
0,
3.2420642375
]... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Te", "attached": ... | [
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... | 2023-11-16 06:57:59 | [
0.6,
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0.15
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[
0,
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[
0,
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] | -242.538927 | [
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0.065,
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0.065... | [
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[
0,
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[
0,
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[
0,
0,
0
],... | 12.591444 | 85.98878 | pbe | true | 37396dbef44b413664412fcfc9f7ceed_230_Ba48Te12H20 |
[
"Ba",
"Hf",
"Mn"
] | 5 | A3BC | BaHf3Mn | Ba1 Hf3 Mn1 | 3 | [
1,
1,
1
] | 3 | [
[
5.19844691,
0,
0
],
[
0,
5.19844691,
0
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[
0,
0,
5.19844691
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] | agm002527371 | [
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0,
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[
0,
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[
2.599223455,
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ba", "attached"... | [
"Mn",
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] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
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0
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[
0,
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[
0,
0,
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] | -27.585457 | [
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[
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[
0,
0,
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[
0,
0,
0
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] | -0.600373 | 10.917303 | pbe | true | 6ed70116513c84253539f3a3c291eb10_221_Ba1Hf3Mn1 |
[
"Ba",
"Hg",
"Y"
] | 10 | A2B2C | BaHg2Y2 | Ba2 Y4 Hg4 | 3 | [
1,
1,
1
] | 3 | [
[
8.95095068,
0,
0
],
[
0,
8.95095068,
0
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[
0,
0,
3.86811926
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] | agm003027059 | [
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[
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[
3.2963447666039407,
7.77... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Y",
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"Y",
"Hg",
"Hg",
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"Hg",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.4
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[
0,
2.088775,
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[
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] | -33.59236 | [
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[
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[
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[
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[
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0.00160... | -0.000001 | 17.438374 | pbe | true | ae5764929fef24f597117742f7fd95cf_12_Ba4Sr8Li1 |
[
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1,
1
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[
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[
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1,
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1
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] | 10.975253 | 6.158035 | pbe | true | 8a3102fe0f825946740ce993e53e6345_221_Ba1Y1Mn3 |
[
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1,
1,
1
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[
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1,
1
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[
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[
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2.327642117631031,
4.030500030212508
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pd", "attached"... | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.6086956521739131,
0.2608695652173913,
0.13043478260869565
] | [
[
0.3528687,
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[
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0.3943013,
5.4e-7
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[
-3e-8,
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[
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[
0.00113207,
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[
0.00113207,
0.0002394... | 0.000012 | 19.192108 | pbe | true | 827b9076ed7d1ca97711830b6ee1c364_156_Ba14Na6Pd3 |
[
"Ba",
"Nb",
"Pd"
] | 5 | A3BC | Ba3NbPd | Ba3 Nb1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
6.11985992,
0,
0
],
[
0,
6.11985992,
0
],
[
0,
0,
6.11985992
]
] | agm002551735 | [
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[
0,
3.05992996,
0
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[
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[
3.05992996,
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pd", "attached"... | [
"Nb",
"Ba",
"Ba",
"Ba",
"Pd"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.4115675,
0,
0
],
[
0,
0.4115675,
0
],
[
0,
0,
0.4115675
]
] | -18.320753 | [
2.899,
0.021,
0.035,
0.039,
0.04
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 4.52768 | 4.624487 | pbe | true | b84af3ea0f1c164f0fae0ff2a2c738c5_221_Ba3Nb1Pd1 |
[
"Cu",
"K",
"Pt"
] | 3 | ABC | CuKPt | K1 Cu1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.67778114,
0,
0
],
[
2.33889057,
4.0510773,
0
],
[
2.33889057,
1.3503591,
3.81939231
]
] | agm004286707 | [
[
0,
0,
0
],
[
4.67778114,
2.7007182,
1.909696155
],
[
2.33889057,
1.3503591,
0.9548480775
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": ... | [
"Cu",
"K",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | -9.433674 | [
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.01733 | pbe | true | 5c5354b90e9d835ee082c028784a21e1_216_K1Cu1Pt1 |
[
"Ba",
"Ni",
"Sb"
] | 5 | A3BC | BaNi3Sb | Ba1 Ni3 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.91873683,
0,
0
],
[
0,
4.91873683,
0
],
[
0,
0,
4.91873683
]
] | agm002553335 | [
[
2.459368415,
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2.459368415
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[
0,
0,
0
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[
0,
2.459368415,
0
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[
0,
0,
2.459368415
],
[
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0,
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ni", "attached"... | [
"Sb",
"Ba",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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0,
0
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[
0,
-3.689289,
0
],
[
0,
0,
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] | -15.596427 | [
0,
0,
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0,
0.004
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.190879 | pbe | true | 0331853c80489ad55545ffdc95950a84_221_Ba1Ni3Sb1 |
[
"Ba",
"Ni",
"Tc"
] | 4 | A2BC | Ba2NiTc | Ba2 Tc1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
8.99057,
-0.10981941,
-0.06553237
],
[
8.08199437,
3.94002236,
-0.06553237
],
[
8.08199437,
1.81318272,
3.49863389
]
] | agm003812690 | [
[
24.954499503429034,
5.598502695089356,
3.34078619903622
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[
12.77733860657097,
2.866575809910644,
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0.8418922874999999
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[
18.865919055,
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ba",
"Ba",
"Ni",
"Tc"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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-0.0164556,
-0.00981952
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[
-0.0164556,
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-0.00220299
],
[
-0.00981952,
-0.00220299,
-1.3542252
]
] | -15.903965 | [
-0.023,
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0.125,
2.773
] | [
[
-0.00340605,
-0.00076414,
-0.00045599
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[
0.00340605,
0.00076414,
0.00045599
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.095022 | 2.553191 | pbe | true | c860beae15bf8f6f229746f8e06464ec_166_Ba2Tc1Ni1 |
[
"Ba",
"Ni",
"Zn"
] | 3 | ABC | BaNiZn | Ba1 Zn1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
4.86481345,
0,
0
],
[
2.43240672,
4.21305203,
0
],
[
2.43240672,
1.40435068,
3.97210355
]
] | agm004343638 | [
[
4.864813444999999,
2.808701355,
1.986051775
],
[
7.297220167499999,
4.2130520325,
2.9790776625
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Zn", "attached"... | [
"Ba",
"Ni",
"Zn"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
-2.061902,
0
],
[
0,
0,
-2.061902
]
] | -8.513413 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000018 | 1.155092 | pbe | true | 25e532700a3fbbbd8cc8cad60cf5b13e_216_Ba1Zn1Ni1 |
[
"Ba",
"O",
"Re"
] | 5 | A3BC | Ba3ORe | Ba3 Re1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
5.36680637,
0,
0
],
[
0,
5.36680637,
0
],
[
0,
0,
5.36680637
]
] | agm002564016 | [
[
2.683403185,
2.683403185,
2.683403185
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[
0,
2.683403185,
0
],
[
0,
0,
2.683403185
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[
2.683403185,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": ... | [
"Re",
"Ba",
"Ba",
"Ba",
"O"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.3010946,
0,
0
],
[
0,
-0.3010946,
0
],
[
0,
0,
-0.3010946
]
] | -24.102643 | [
2.073,
-0.068,
-0.065,
-0.086,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.909718 | 5.377866 | pbe | true | 8b7c3ee76393d4d242d1a44812c95ddc_221_Ba3Re1O1 |
[
"Ba",
"O",
"Se"
] | 18 | A6B2C | BaO6Se2 | Ba2 Se4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
6.58728619,
0.13978946,
0.11004428
],
[
-1.94643047,
7.39036677,
2.37204881
],
[
-0.1344533,
-1.23320329,
6.36810923
]
] | agm005247227 | [
[
5.032142176467146,
0.9627406461422132,
1.5291866948118595
],
[
-0.5257397564671454,
5.334212293857787,
7.32101562518814
],
[
1.148360222669068,
1.8222271029033386,
5.98362925094691
],
[
3.3580421973309322,
4.474725837096662,
2.86657306905309
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": ... | [
"Ba",
"Ba",
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"Se",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
[
4.8061438,
0.92371166,
1.4594223
],
[
0.92371166,
2.0477083,
1.3982114
],
[
1.4594223,
1.3982114,
1.736668
]
] | -92.149776 | [
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0,
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0.242,
0.242,
0.219,
0.219,
0.2,
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0.169,
0.169,
0.003,
0.003,
0.001,
0.001
] | [
[
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[
0.0004388,
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[
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[
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[
-0.00101411,
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0.0010088
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[
0.00101411,
0.0009060... | 2.016242 | 0.323964 | pbe | true | 2198f1b62d8e72b630549958b8730c88_2_Ba2Se4O12 |
[
"Ba",
"O",
"Tc"
] | 10 | A3BC | BaO3Tc | Ba1 O3 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
4.934588826,
-2.847785809,
0
],
[
4.934588826,
2.847785809,
0
],
[
-3.291161835,
0,
4.654272346
]
] | oqmd-6218689 | [
[
6.57914,
2.2189517436086134e-16,
1.16458
],
[
-0.0011299999999998757,
-5.5393357299283604e-17,
3.48969
],
[
1.64961,
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1.1582599999999998
],
[
4.11603,
-1.4240200000000005,
1.16738
],
[
4.11603,
1.4240200000000005,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tc", "attached": ... | [
"Ba",
"Ba",
"O",
"O",
"O",
"O",
"O",
"O",
"Tc",
"Tc"
] | 2024-11-01 00:00:00 | [
0.2,
0.6,
0.2
] | [
[
40.74320529,
0,
0.23036058
],
[
0,
41.31314637,
0
],
[
0.23036058,
0,
39.85571722
]
] | -74.252 | [
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0.001,
0.023,
0.027,
0.019,
0.019,
0.027,
0.023,
0.256,
0.264
] | [
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0,
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[
0.00076,
0,
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[
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0,
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[
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[
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[
0.001967,
-0.007029,
0.01951
],
[
0.001967,
0.007029,
... | 0.724046 | null | pbe | true | b7c83230048c90006786368b9124ae47_74_Ba2Tc2O6 |
[
"Ba",
"O",
"Te"
] | 20 | A3BC | BaO3Te | Ba4 Te4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
6.62797722,
2e-8,
1.76913426
],
[
-8.2e-7,
7.32875714,
-5e-8
],
[
2.63837457,
1e-8,
10.26150662
]
] | agm005797666 | [
[
1.6173889952908271,
2.4653420197887925,
3.304756883405516
],
[
3.0157859380247842,
6.129720593802104,
2.7105634979551927
],
[
7.648961974709172,
4.863415150211207,
8.725883946594484
],
[
6.250565031975216,
1.199036576197895,
9.320077332044807
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": ... | [
"Ba",
"Ba",
"Ba",
"Ba",
"Te",
"Te",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.5323039,
-6e-8,
0.0691989
],
[
-6e-8,
0.5866602,
0
],
[
0.06919891,
0,
0.6279081
]
] | -117.888739 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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[
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[
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],
[
-0.0017562,
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0.00169822
],
[
0.0017562,
-0.00251625,
... | 0 | 0 | pbe | true | 9c55b5ad3d2ecd389e5aca2af2a44816_14_Ba4Te4O12 |
[
"Ba",
"Os",
"P"
] | 6 | A4BC | BaOsP4 | Ba1 P4 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.99697803,
3.99697803
],
[
3.99697803,
0,
3.99697803
],
[
3.99697803,
3.99697803,
0
]
] | agm005439813 | [
[
5.995467045,
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5.995467045
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[
5.192554138303381,
2.8014018817268393,
5.192554138303381
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[
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],
[
5.192554138303381,
5.192554138303381,
2.8014018817268393
],
[
2.801401881726839... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached":... | [
"Ba",
"P",
"P",
"P",
"P",
"Os"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
1.3227757,
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0
],
[
0,
1.3227757,
0
],
[
0,
0,
1.3227757
]
] | -30.792461 | [
-0.031,
0.002,
0.002,
0.002,
0.002,
1.943
] | [
[
0,
0,
0
],
[
0.00458979,
-0.00458979,
0.00458979
],
[
-0.00458979,
0.00458979,
0.00458979
],
[
0.00458979,
0.00458979,
-0.00458979
],
[
-0.00458979,
-0.00458979,
-0.00458979
],
[
0,
0,
0
]
] | 1.997496 | 5.340708 | pbe | true | 2b1c26e17edc5c07c779defee70a3a13_216_Ba1P4Os1 |
[
"Ba",
"Os",
"Re"
] | 4 | A2BC | Ba2OsRe | Ba2 Re1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
6.9282075,
0.08309046,
-0.01809588
],
[
3.67199811,
5.87566108,
0.01809587
],
[
-4.82322335,
-3.82771034,
3.17686016
]
] | agm004049074 | [
[
2.838497574790668,
2.9431678016776157,
1.5974780117792038
],
[
-0.29711310797396795,
-1.2834232415082947,
3.1768601557301674
],
[
-4.68597326578845,
-3.7505571996977802,
3.1768601598705213
],
[
3.5752272699738055,
-0.4541910108840239,
1.5793821376201074
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Os", "attached"... | [
"Re",
"Os",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.6682498,
-0.06315774,
0.0048318
],
[
-0.06315774,
3.7450998,
-0.00859438
],
[
0.0048318,
-0.00859438,
3.7744467
]
] | -25.021648 | [
0,
0,
0,
0
] | [
[
-0.01678297,
-0.0094343,
0
],
[
0.01421034,
0.00798813,
0
],
[
0.00565522,
0.003179,
0
],
[
-0.00308258,
-0.00173283,
0
]
] | 0 | 4.645843 | pbe | true | 24416669d25d26404e49d35ccebb4c0d_44_Ba2Re1Os1 |
[
"Ba",
"P",
"Zn"
] | 4 | A2BC | Ba2PZn | Ba2 Zn1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
-2.09536147,
2.22116464,
8.27880866
],
[
2.09536147,
-2.22116464,
8.27880866
],
[
2.09536147,
2.22116464,
-8.27880866
]
] | agm004044856 | [
[
-5.671407790657669e-19,
2.515985772447493e-19,
0.1334512496519092
],
[
2.09536147,
0,
4.06888394764856
],
[
0,
2.22116464,
2.7035257690955214
],
[
-8.854509390519638e-17,
-1.0419078801328396e-16,
9.651756353604007
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "P", "attached":... | [
"Ba",
"Ba",
"Zn",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.44986755,
0,
0
],
[
0,
0.53814405,
0
],
[
0,
0,
0.2995658
]
] | -12.618372 | [
0.035,
0.037,
0.011,
0.001
] | [
[
0,
0,
-0.00205177
],
[
0,
0,
0.00512853
],
[
0,
0,
-0.00380179
],
[
0,
0,
0.00072503
]
] | 0.399329 | 3.086488 | pbe | true | ceb6e4e73b9703c992510c4279c00051_44_Ba2Zn1P1 |
[
"Ba",
"Re",
"Ta"
] | 4 | A2BC | BaReTa2 | Ba1 Ta2 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
6.2995653,
-0.0037304,
0.00013664
],
[
2.96270736,
5.55939762,
-0.00013664
],
[
-3.6919201,
-4.34366588,
2.68082631
]
] | agm004257077 | [
[
1.950961795,
1.9967826750000004,
1.340344835
],
[
3.619390765,
-0.7847813349999997,
1.340481475
],
[
-3.220561654991701,
-4.060937141824117,
2.68082631
],
[
4.159777884991701,
2.495104871824117,
-3.72099990984115e-21
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached"... | [
"Re",
"Ba",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.509389,
0.3939624,
-0.05242227
],
[
0.3939624,
6.0888896,
0.08741073
],
[
-0.05242227,
0.08741073,
5.9914427
]
] | -34.352529 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02212948,
-0.01327363,
0
],
[
0.02212948,
0.01327363,
0
]
] | -0.000015 | 4.492796 | pbe | true | 2c56daed056d5d171bb2416305484f66_71_Ba1Ta2Re1 |
[
"Ba",
"Re",
"W"
] | 3 | ABC | BaReW | Ba1 Re1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
4.67889719,
0,
0
],
[
2.33944859,
4.05204383,
0
],
[
2.33944859,
1.35068128,
3.82030356
]
] | agm003853302 | [
[
0,
0,
0
],
[
7.0183457774999995,
4.0520438325,
2.8652276700000003
],
[
4.678897185,
2.7013625549999998,
1.91015178
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Re", "attached": ... | [
"Re",
"Ba",
"W"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.3826547,
0,
0
],
[
0,
5.3826547,
0
],
[
0,
0,
5.3826547
]
] | -17.855657 | [
1.173,
-0.037,
-1.188
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.187875 | 4.211972 | pbe | true | 9cf624c3295fcb067508023bd1407c17_216_Ba1Re1W1 |
[
"Ba",
"S",
"Sr"
] | 5 | A3BC | BaS3Sr | Ba1 Sr1 S3 | 3 | [
1,
1,
1
] | 3 | [
[
6.0419957,
-0.09181076,
0.09153919
],
[
0.04917659,
5.18223016,
1.95090596
],
[
-0.0606719,
1.73738759,
5.74604516
]
] | agm002311209 | [
[
2.9493779892950056,
3.899049834053723,
3.9427347181595866
],
[
2.955640952174271,
6.150455719620313,
5.783515873363459
],
[
5.9688712481441915,
3.746201761849161,
3.9811442059291156
],
[
2.9716805670722564,
2.639245333475945,
1.2035700600156993
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"S",
"S",
"S",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-0.10710839,
0.01579879,
-0.01492735
],
[
0.01579895,
0.43229556,
-0.55131876
],
[
-0.01492732,
-0.55131876,
0.40897018
]
] | -23.909236 | [
0,
0,
0,
0,
0
] | [
[
-0.00034275,
-0.0043746,
0.0043825
],
[
0.0005873,
0.02050778,
-0.00999336
],
[
0.0000484,
0.00170176,
-0.00241453
],
[
-0.00004369,
-0.01736153,
0.00627747
],
[
-0.00024926,
-0.00047342,
0.00174792
]
] | 0 | 0 | pbe | true | 3019949f96a57de65da59f6838eed28e_6_Ba1Sr1S3 |
[
"Ba",
"Sb",
"Sc"
] | 10 | A2B2C | Ba2SbSc2 | Ba4 Sc4 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
7.85696133,
0,
0
],
[
0,
7.85696133,
0
],
[
0,
0,
5.66552107
]
] | agm003014292 | [
[
2.7941860074448135,
6.722666672444813,
0
],
[
6.722666672444813,
5.062775322555186,
0
],
[
5.062775322555186,
1.1342946575551862,
0
],
[
1.1342946575551862,
2.7941860074448135,
0
],
[
0,
0,
0
],
[
3.928480665,
3.928480665,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Sc",
"Sc",
"Sc",
"Sb",
"Sb",
"Ba",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
0.6860487,
0,
0
],
[
0,
0.6860487,
0
],
[
0,
0,
0.96727
]
] | -42.726824 | [
-0.002,
0.002,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.02102811,
-0.02102811,
0
],
[
-0.02102811,
0.02102811,
0
],
[
0.02102811,
0.02102811,
0
],
[
0.02102811,
-0.02102811,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01519476,
0.01519476,
0
],
[
0.01519476,
... | 0.000098 | 15.842389 | pbe | true | 25bb22bdacb3e33c9a263ead430b41c7_127_Ba4Sc4Sb2 |
[
"Ba",
"Se",
"Tl"
] | 4 | A2BC | BaSe2Tl | Ba1 Tl1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
2.49172327,
0,
9.32530933
],
[
-1.24586163,
2.15789565,
9.32530933
],
[
-1.24586163,
-2.15789565,
9.32530933
]
] | agm002783739 | [
[
4.999999969612645e-9,
0,
13.987963995
],
[
0,
0,
0
],
[
8.886359119479003e-9,
5.592882629458984e-17,
24.860414227488118
],
[
1.1136409098370456e-9,
3.964809589621865e-18,
3.115513762511879
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Se", "attached"... | [
"Tl",
"Ba",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.8921813,
0,
0
],
[
0,
0.8921813,
0
],
[
0,
0,
1.1522838
]
] | -12.732546 | [
0.005,
0.149,
0.004,
0.004
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00299086
],
[
0,
0,
-0.00299086
]
] | 0.551235 | 1.894679 | pbe | true | 14fcc36bc2338b264c001b0d5eb0d5f2_166_Ba1Tl1Se2 |
[
"Be",
"Cl",
"Cr"
] | 3 | ABC | BeClCr | Be1 Cr1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
2.90290954,
0,
0
],
[
-1.45145477,
2.51399341,
0
],
[
0,
0,
6.00248717
]
] | agm004097536 | [
[
1.4514547845145478,
0.8379977949533552,
3.979490768148199
],
[
0,
0,
5.62980120512161
],
[
-1.451454774456542e-8,
1.6759956150466446,
2.395682366730192
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Be", "attached"... | [
"Cr",
"Be",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
4.4740624,
0,
0
],
[
0,
4.4740624,
0
],
[
0,
0,
5.0287986
]
] | -14.322536 | [
1.082,
-0.023,
-0.005
] | [
[
0,
0,
0.00029998
],
[
0,
0,
0.00060979
],
[
0,
0,
-0.00090976
]
] | 1.076155 | 1.719043 | pbe | true | 470a369b438c9436f85af0a27b419726_156_Be1Cr1Cl1 |
[
"Be",
"Ce",
"Th"
] | 4 | A2BC | BeCe2Th | Ce2 Th1 Be1 | 3 | [
1,
1,
1
] | 3 | [
[
3.30609031,
0,
0
],
[
1.65304515,
2.86315819,
0
],
[
1.65304515,
0.95438606,
11.52677458
]
] | agm002008532 | [
[
0,
0,
0
],
[
1.6530468204173274,
0.9543870247716466,
8.616070464004801
],
[
4.959133789582673,
2.8631572252283535,
2.910704115995198
],
[
3.3060903050000006,
1.908772125,
5.76338729
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Th", "attached"... | [
"Be",
"Ce",
"Ce",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.1995268,
0,
0
],
[
0,
2.1995268,
0
],
[
0,
0,
2.4164948
]
] | -20.126414 | [
0.011,
0.633,
0.633,
-0.01
] | [
[
0,
0,
0
],
[
0,
0,
-0.00433207
],
[
0,
0,
0.00433207
],
[
0,
0,
0
]
] | 1.682054 | 9.800431 | pbe | true | caf3d00eda518043221b70c55c693d80_166_Ce2Th1Be1 |
[
"Be",
"Co",
"Cu"
] | 4 | A2BC | BeCo2Cu | Be1 Co2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
8.01140052,
0.00084329,
0.00049469
],
[
7.63498312,
2.426844,
0.00049469
],
[
7.63498312,
1.18464125,
2.11806448
]
] | agm003926566 | [
[
17.46102507,
2.709246405,
1.5892903950000001
],
[
0.1636023548685368,
0.0253844828697172,
0.014890972903914801
],
[
11.477081025131463,
1.7807797871302828,
1.0446359570960853
],
[
5.82034169,
0.903082135,
0.529763465
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached"... | [
"Be",
"Co",
"Co",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-3.3526459,
-0.02977012,
-0.01746367
],
[
-0.02977012,
-3.1653974,
-0.00270966
],
[
-0.01746367,
-0.00270966,
-3.1623676
]
] | -22.007899 | [
-0.046,
1.072,
1.072,
-0.018
] | [
[
0,
0,
0
],
[
0.00289878,
0.00044977,
0.00026385
],
[
-0.00289878,
-0.00044977,
-0.00026385
],
[
0,
0,
0
]
] | 2.006556 | 3.506808 | pbe | true | 9e50d63574b8e6c1dabf24ae950a6345_166_Be1Co2Cu1 |