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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ba",
"Sb",
"Sn",
"Te"
] | 18 | A5B2CD | Ba2SbSnTe5 | Ba4 Sn2 Sb2 Te10 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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] | agm005155473 | [
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached"... | [
"Ba",
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"Sb",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
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... | 0.000001 | 4.200878 | pbe | true | 3041b52f38941e293c943174557de7a0_36_Ba4Sn2Sb2Te10 |
[
"Be",
"Bi",
"Hg",
"Na"
] | 5 | A2BCD | BeBiHg2Na | Na1 Be1 Hg2 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
4.89041858,
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0
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[
0,
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] | agm001657559 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
"Be",
"Bi",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
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[
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] | -0 | 1.908012 | pbe | true | 54fcc85636f057e46bd55042f23ca4c0_123_Na1Be1Hg2Bi1 |
[
"Be",
"Bi",
"Ta",
"W"
] | 5 | A2BCD | BeBi2TaW | Ta1 Be1 Bi2 W1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
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] | agm001531468 | [
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Be",
"Bi",
"Bi",
"W",
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] | 2023-11-16 06:57:59 | [
0.2,
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] | -28.950071 | [
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]
] | -0.000017 | 6.021313 | pbe | true | 03d150f59266c26faadeb5df2d601fe6_123_Ta1Be1Bi2W1 |
[
"Be",
"Ca",
"Sb",
"Sn"
] | 5 | A2BCD | Be2CaSbSn | Ca1 Be2 Sn1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
0,
0,
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] | agm001596960 | [
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[
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[
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached"... | [
"Sb",
"Ca",
"Sn",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
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] | -15.106135 | [
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[
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[
0,
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],
[
0,
0,
0
]
] | 0 | 2.435643 | pbe | true | 52f1f185cf96a426fe16ab8137185c38_123_Ca1Be2Sn1Sb1 |
[
"Be",
"Cl",
"Cs",
"Pt"
] | 10 | A6B2CD | BeCl6Cs2Pt | Cs2 Be1 Pt1 Cl6 | 4 | [
1,
1,
1
] | 3 | [
[
6.95223427,
0,
0
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[
0,
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],
[
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] | agm004471935 | [
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[
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6.952234... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pt", "attached"... | [
"Cs",
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"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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] | -33.625506 | [
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[
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[
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0.01... | 0.000004 | 1.119201 | pbe | true | 68b34d930e7e6745a5feb898d6231eab_139_Cs2Be1Pt1Cl6 |
[
"Be",
"Co",
"Fe",
"Ta"
] | 4 | ABCD | BeCoFeTa | Ta1 Be1 Fe1 Co1 | 4 | [
1,
1,
1
] | 3 | [
[
4.05065408,
0,
0
],
[
2.02532704,
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0
],
[
2.02532704,
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]
] | agm001391425 | [
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[
0,
0,
0
],
[
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]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Co", "attached"... | [
"Be",
"Co",
"Fe",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25,
0.25
] | [
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[
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] | -32.116954 | [
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[
0,
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[
0,
0,
0
]
] | 0.000013 | 0.582798 | pbe | true | 723e936e36b1ed96c520d8da1d02d7c1_216_Ta1Be1Fe1Co1 |
[
"Be",
"Co",
"Ge",
"Pu"
] | 10 | A4B3C2D | Be4CoGe3Pu2 | Pu2 Be4 Co1 Ge3 | 4 | [
1,
1,
1
] | 3 | [
[
3.92369159,
0,
0
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[
0,
3.92369159,
0
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[
0,
0,
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] | agm004513314 | [
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[
1.9618457... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached"... | [
"Pu",
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"Be",
"Be",
"Be",
"Co",
"Ge",
"Ge",
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] | 2023-11-16 06:57:59 | [
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[
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] | -67.049727 | [
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[
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[
0,
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[
0... | 10.174042 | 18.769299 | pbe | true | 0bb78a8e55c3a31e9cace748b8f2e31e_115_Pu2Be4Co1Ge3 |
[
"Be",
"Co",
"Li",
"Rb"
] | 5 | A2BCD | BeCoLi2Rb | Rb1 Li2 Be1 Co1 | 4 | [
1,
1,
1
] | 3 | [
[
4.96786017,
0,
0
],
[
0,
6.12342791,
0
],
[
0,
0,
4.96786017
]
] | agm001506560 | [
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[
0,
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[
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[
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached"... | [
"Be",
"Co",
"Rb",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
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0.4,
0.2
] | [
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[
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[
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] | -9.585594 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.262021 | 9.567653 | pbe | true | 57de7ebaa167ae62d1ced4c71866227c_123_Rb1Li2Be1Co1 |
[
"Be",
"Co",
"Li",
"Ru"
] | 5 | A2BCD | BeCoLi2Ru | Li2 Be1 Co1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
3.97266547,
0,
0
],
[
0,
4.19143537,
0
],
[
0,
0,
3.97266547
]
] | agm001515902 | [
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0
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[
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[
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0
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] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Li",
"Li",
"Co",
"Be"
] | 2023-11-16 06:57:59 | [
0.2,
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0.4,
0.2
] | [
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[
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[
0,
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] | -20.433939 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 2.765569 | 3.90177 | pbe | true | b9f7af9eeb853516b62a433297c0ef86_123_Li2Be1Co1Ru1 |
[
"Be",
"Co",
"P",
"Si"
] | 5 | A2BCD | Be2CoPSi | Be2 Co1 Si1 P1 | 4 | [
1,
1,
1
] | 3 | [
[
4.11896659,
0,
0
],
[
0,
4.03921377,
0
],
[
0,
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4.11896659
]
] | agm001559488 | [
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[
0,
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0
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[
0,
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[
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]
] | [{"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": "Si", "attached"... | [
"P",
"Si",
"Co",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
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[
0,
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[
0,
0,
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] | -22.774612 | [
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0
] | [
[
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[
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.434997 | pbe | true | fe18260a50cb9edfd1e496c10db150c2_123_Be2Co1Si1P1 |
[
"Be",
"Cr",
"F",
"In"
] | 9 | A6BCD | BeCrF6In | Be1 Cr1 In1 F6 | 4 | [
1,
1,
1
] | 3 | [
[
4.98018612,
0.00006677,
0.0012837
],
[
2.49019107,
4.31273331,
0.00070058
],
[
-0.00357622,
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6.14876613
]
] | agm005097446 | [
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[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Be", "attached"... | [
"Be",
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"F",
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] | 2023-11-16 06:57:59 | [
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[
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0.00348391,... | 2.987455 | 0 | pbe | true | 1af3784754611f2cfe1e19f718861e87_149_Be1Cr1In1F6 |
[
"Be",
"Cr",
"Np",
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] | 18 | A6BCD | BeCrNpO6 | Np2 Be2 Cr2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.66579428,
0
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[
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] | agm005081573 | [
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[
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0.0444841323158... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Be", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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0.003... | 5.988886 | -0.439043 | pbe | true | beecc1794528ba380745000d4e82875a_102_Np2Be2Cr2O12 |
[
"Be",
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] | 12 | A3BCD | BeCsDySe3 | Cs2 Dy2 Be2 Se6 | 4 | [
1,
1,
1
] | 3 | [
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0,
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[
0,
9.91606351,
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[
0,
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] | agm005025616 | [
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[
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... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Se", "attached"... | [
"Cs",
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"Dy",
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"Be",
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"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
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] | -56.168827 | [
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... | 0.000001 | 0 | pbe | true | 36b078c0e9697c3c4747bc3b71079ec8_11_Cs2Dy2Be2Se6 |
[
"Be",
"Cu",
"Ga",
"Th"
] | 8 | A4B2CD | BeCu4Ga2Th | Th1 Be1 Ga2 Cu4 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.05850881,
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[
2.05850881,
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] | agm004797787 | [
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[
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6.43635150829... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached"... | [
"Th",
"Be",
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"Cu",
"Cu",
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] | 2023-11-16 06:57:59 | [
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] | -35.184429 | [
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[
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[
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]
] | 0 | 2.987492 | pbe | true | 42bc58c6f6b1178ce64bba8843fac006_166_Th1Be1Ga2Cu4 |
[
"Be",
"Cu",
"N",
"Te"
] | 5 | A2BCD | BeCuNTe2 | Be1 Cu1 Te2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.31095655,
0,
0
],
[
0,
5.31095655,
0
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[
0,
0,
3.48888442
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] | agm001801824 | [
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] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Te", "attached"... | [
"Be",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -17.207156 | [
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[
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[
0,
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[
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] | 0.000001 | 3.27512 | pbe | true | 36fd12ff4189ef45dbce1e1e752f4510_123_Be1Cu1Te2N1 |
[
"Be",
"Dy",
"In",
"Lu"
] | 4 | ABCD | BeDyInLu | Dy1 Lu1 Be1 In1 | 4 | [
1,
1,
1
] | 3 | [
[
5.05746155,
0,
0
],
[
2.52873078,
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0
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[
2.52873078,
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"Be",
"Lu",
"In",
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] | 2023-11-16 06:57:59 | [
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0.25
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[
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[
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] | -16.03034 | [
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[
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[
0,
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[
0,
0,
0
]
] | -0.000843 | 3.462658 | pbe | true | c3f3f8dbf6b448b10911571cc14c0166_216_Dy1Lu1Be1In1 |
[
"Be",
"Fe",
"La",
"Nb"
] | 5 | A2BCD | Be2FeLaNb | La1 Be2 Nb1 Fe1 | 4 | [
1,
1,
1
] | 3 | [
[
4.62311248,
0,
0
],
[
0,
4.94854299,
0
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[
0,
0,
4.62311248
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] | agm001587702 | [
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[
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0
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Be", "attached"... | [
"Be",
"Be",
"Nb",
"Fe",
"La"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
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[
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[
0,
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[
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] | -18.245791 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.429586 | 7.946221 | pbe | true | 9efa8f686082eb64f10247a60e25acfb_123_La1Be2Nb1Fe1 |
[
"Be",
"Ge",
"I",
"Rb"
] | 12 | A8B2CD | Be2GeI8Rb | Rb1 Be2 Ge1 I8 | 4 | [
1,
1,
1
] | 3 | [
[
7.09658856,
-5.1e-7,
0
],
[
3.54829472,
6.14582572,
0
],
[
3.54829443,
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10.87992655
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] | agm004892702 | [
[
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[
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[
3.548290844376298,
2.048606332751844,
4.853542632305055
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Be", "attached": ... | [
"Rb",
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"Ge",
"I",
"I",
"I",
"I",
"I",
"I",
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] | 2023-11-16 06:57:59 | [
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[
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] | -31.83903 | [
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[
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[
0.00152683,
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-0.0013... | -0 | 10.776191 | pbe | true | 14eba02d6db703715577d09e9616f2b3_148_Rb1Be2Ge1I8 |
[
"Be",
"Ge",
"Ir",
"Tb"
] | 10 | A4B3C2D | Be4Ge3IrTb2 | Tb2 Be4 Ge3 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
3.88871541,
0,
0
],
[
0,
3.88871541,
0
],
[
0,
0,
10.01143536
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] | agm004512132 | [
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[
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3.6791069857066656
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[
0,
0,... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Be", "attached"... | [
"Tb",
"Tb",
"Be",
"Be",
"Be",
"Be",
"Ge",
"Ge",
"Ge",
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] | 2023-11-16 06:57:59 | [
0.4,
0.3,
0.1,
0.2
] | [
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[
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[
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]
] | -51.827024 | [
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[
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[
0,
0,
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[
0,
0,
0.00041586
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... | 0 | 5.006156 | pbe | true | b95796dd5b853fbc3964e88db2300a83_115_Tb2Be4Ge3Ir1 |
[
"Be",
"Ge",
"Pu",
"Ru"
] | 10 | A4B3C2D | Be3Ge4Pu2Ru | Pu2 Be3 Ge4 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.04499109,
0,
0
],
[
0,
4.04499109,
0
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[
0,
0,
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]
] | agm004508386 | [
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[
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[
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[
0... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pu", "attached"... | [
"Pu",
"Pu",
"Be",
"Be",
"Be",
"Ge",
"Ge",
"Ge",
"Ge",
"Ru"
] | 2023-11-16 06:57:59 | [
0.3,
0.4,
0.2,
0.1
] | [
[
1.5814383,
0,
0
],
[
0,
1.5814383,
0
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[
0,
0,
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]
] | -70.253832 | [
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] | [
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[
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[
0,
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[
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[
0,
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[
0,
0,
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],
... | 10.779896 | 16.904694 | pbe | true | 504a7bf1ff3c8830710510bd8c40a9e0_115_Pu2Be3Ge4Ru1 |
[
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"Ho",
"Mg",
"Zn"
] | 4 | ABCD | BeHoMgZn | Ho1 Mg1 Be1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
4.69081152,
0,
0
],
[
2.34540576,
4.06236194,
0
],
[
2.34540576,
1.35412065,
3.83003157
]
] | agm001369493 | [
[
2.34540576,
1.3541206474999998,
0.9575078925
],
[
4.69081152,
2.7082412949999997,
1.915015785
],
[
0,
0,
0
],
[
7.036217279999999,
4.0623619425,
2.8725236775000003
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Be", "attached"... | [
"Mg",
"Be",
"Zn",
"Ho"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.7813617,
0,
0
],
[
0,
1.7813617,
0
],
[
0,
0,
1.7813617
]
] | -11.573525 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 | 1.999737 | pbe | true | 001bfe567cfd7690e41cdacd4988997c_216_Ho1Mg1Be1Zn1 |
[
"Be",
"Ir",
"N",
"Y"
] | 8 | ABCD | BeIrNY | Y2 Be2 Ir2 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.68984943,
0,
0
],
[
0,
3.68984943,
0
],
[
0,
0,
8.10636234
]
] | agm005209460 | [
[
0,
1.844924715,
6.8525478722000175
],
[
1.844924715,
0,
1.253814467799983
],
[
0,
1.844924715,
2.6267064534935383
],
[
1.844924715,
0,
5.479655886506462
],
[
0,
0,
4.05318117
],
[
1.844924715,
1.844924715,
4.05318117
],
... | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Y",
"Y",
"Be",
"Be",
"Ir",
"Ir",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.5617791,
0,
0
],
[
0,
0.5617791,
0
],
[
0,
0,
0.23893993
]
] | -63.028345 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00098374
],
[
0,
0,
-0.00098374
],
[
0,
0,
-0.00908016
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[
0,
0,
0.00908016
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00407572
],
[
0,
0,
-0.00407572
]
] | 0 | 2.396948 | pbe | true | f016190684fc6980f1e0dc1f01654cb5_129_Y2Be2Ir2N2 |
[
"Be",
"K",
"Np",
"Se"
] | 16 | A8B4C3D | BeK4Np3Se8 | K4 Np3 Be1 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
8.29395766,
0,
0
],
[
0,
9.02740341,
0.3992151
],
[
-4.14697883,
-4.20960394,
6.05326849
]
] | agm004723474 | [
[
4.14697883,
0,
0
],
[
2.073489415,
-2.10480197,
3.026634245
],
[
0,
0,
0
],
[
-2.073489415,
-2.10480197,
3.026634245
],
[
4.14697883,
4.513701705,
0.19960755
],
[
2.073489415,
2.408899735,
3.226241795
],
[
-2.07348... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": ... | [
"K",
"K",
"K",
"K",
"Np",
"Np",
"Np",
"Be",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.0625,
0.25,
0.1875,
0.5
] | [
[
0.11197619,
0,
0
],
[
0,
0.10763136,
0.04033756
],
[
0,
0.04033671,
0.13216215
]
] | -91.770811 | [
0.001,
0.003,
-0.004,
0.003,
3.75,
-3.686,
-3.686,
-0.001,
-0.001,
0.078,
0.03,
-0.001,
-0.001,
0.03,
0.078,
-0.001
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00032302,
-0.00101628,
-0.00265527
],
[
0,
0.00230378,
... | -3.469053 | 22.932226 | pbe | true | 3fedc68503712b850436f33de703fd92_12_K4Np3Be1Se8 |
[
"Be",
"Mn",
"Na",
"Te"
] | 12 | A3BCD | BeMnNaTe3 | Na2 Mn2 Be2 Te6 | 4 | [
1,
1,
1
] | 3 | [
[
3.93632927,
0,
0
],
[
0,
7.66557513,
0.16308268
],
[
0,
-3.59623948,
10.96136334
]
] | agm005041949 | [
[
0.9840823175,
1.1284447434029985,
3.514221345278605
],
[
2.9522469525,
2.9408909065970015,
7.610224674721396
],
[
0.9840823175,
4.57289478909419,
1.529594516824416
],
[
2.9522469525,
-0.5035591390941904,
9.594851503175585
],
[
0.9840823175,
-... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Be", "attached"... | [
"Na",
"Na",
"Mn",
"Mn",
"Be",
"Be",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
1.6185788,
0,
0
],
[
0,
1.6393485,
-0.0232582
],
[
0,
-0.02325828,
1.7342998
]
] | -51.84862 | [
0.005,
0.005,
3.802,
3.802,
0.016,
0.016,
-0.076,
-0.076,
0.01,
0.01,
-0.06,
-0.06
] | [
[
0,
0.00070589,
-0.00059848
],
[
0,
-0.00070589,
0.00059848
],
[
0,
0.00082824,
0.00169104
],
[
0,
-0.00082824,
-0.00169104
],
[
0,
0.0019546,
-0.00742468
],
[
0,
-0.0019546,
0.00742468
],
[
0,
-0.00260284,
... | 7.996156 | 2.112951 | pbe | true | 95ea103bbd325e2773b501a4641809f0_11_Na2Mn2Be2Te6 |
[
"Be",
"Mo",
"N",
"P"
] | 5 | A2BCD | BeMo2NP | Be1 Mo2 P1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.41103805,
0,
0
],
[
0,
3.0493314,
0
],
[
0,
0,
4.41103805
]
] | agm001516329 | [
[
2.205519025,
1.5246657,
2.205519025
],
[
0,
0,
2.205519025
],
[
2.205519025,
0,
0
],
[
0,
0,
0
],
[
0,
1.5246657,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "N", "attached":... | [
"P",
"Mo",
"Mo",
"Be",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-1.9649484,
0,
0
],
[
0,
4.322722,
0
],
[
0,
0,
-1.9649484
]
] | -36.619351 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 4.598626 | pbe | true | 4301f6684fa45fcd2193646bbf3e9d1a_123_Be1Mo2P1N1 |
[
"Be",
"N",
"Sc",
"Ti"
] | 5 | A2BCD | BeNScTi2 | Sc1 Ti2 Be1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.08402096,
0,
0
],
[
0,
4.08402096,
0
],
[
0,
0,
4.29281996
]
] | agm001664628 | [
[
0,
0,
2.14640998
],
[
2.04201048,
2.04201048,
2.14640998
],
[
0,
0,
0
],
[
0,
2.04201048,
0
],
[
2.04201048,
0,
0
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ti", "attached"... | [
"Sc",
"Be",
"N",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.16289687,
0,
0
],
[
0,
0.16289687,
0
],
[
0,
0,
0.11619563
]
] | -37.886448 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000253 | 3.012097 | pbe | true | c299a4cb991126a806ab79c7e5cb5d2b_123_Sc1Ti2Be1N1 |
[
"Be",
"N",
"P",
"Sr"
] | 10 | A2BCD | BeNPSr2 | Sr4 Be2 P2 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.84771681,
0,
0
],
[
0,
6.5288168,
0.03006917
],
[
0,
-2.7644603,
8.0289555
]
] | agm005002792 | [
[
2.8857876075,
3.541444366903716,
4.948769933048245
],
[
2.8857876075,
5.034636276773513,
0.31711011345459433
],
[
0.9619292025,
0.22291213309628394,
3.1102547369517555
],
[
0.9619292025,
-1.270279776773514,
7.741914556545406
],
[
0.9619292025,
... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"Sr",
"Sr",
"Sr",
"Be",
"Be",
"P",
"P",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.28668734,
0,
0
],
[
0,
0.33459833,
-0.01603641
],
[
0,
-0.01603644,
0.25315934
]
] | -51.162096 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.0003352,
-0.00195721
],
[
0,
0.00307813,
0.0018
],
[
0,
-0.0003352,
0.00195721
],
[
0,
-0.00307813,
-0.0018
],
[
0,
0.00191325,
-0.00153609
],
[
0,
-0.00191325,
0.00153609
],
[
0,
-0.00191392,
-0.00093... | -0 | -0.01058 | pbe | true | 19dc5065560bc309433c595aaea04943_11_Sr4Be2P2N2 |
[
"Be",
"Ni",
"Pm",
"Pt"
] | 10 | A6B2CD | BeNiPm2Pt6 | Pm2 Be1 Ni1 Pt6 | 4 | [
1,
1,
1
] | 3 | [
[
5.66184367,
-0.01461562,
0.0003889
],
[
0.01864904,
7.32064193,
1.20864521
],
[
2.84214704,
4.46696391,
5.20037373
]
] | agm004926137 | [
[
5.673610662237281,
4.732895897577453,
3.3885073560753076
],
[
2.8490311656889924,
7.040087335381532,
3.0208779163255572
],
[
2.8402460748514162,
3.6530143763620213,
0.6045215395216756
],
[
5.680492598238504,
7.306026928796588,
1.2090367997619977
],
[... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Pm",
"Be",
"Ni",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.2,
0.6
] | [
[
-1.6527315,
0.02294269,
-0.04910417
],
[
0.02294257,
-1.9210558,
-0.23205388
],
[
-0.0491038,
-0.23205382,
-1.8587185
]
] | -62.34042 | [
0,
0,
0,
0.002,
0,
0,
0,
0,
0,
0
] | [
[
-0.00125807,
0.00246789,
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],
[
0.00125807,
-0.00246789,
0.00220033
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00110164,
0.00065964,
-0.00037639
],
[
-0.00062161,
0.00077476,
0.00196057
],
[
0.00334082,
0.00161... | 0.002556 | 6.115202 | pbe | true | b6a46f5ff57e314482397ec3ba5af362_166_Pm2Be1Ni1Pt6 |
[
"Be",
"Ni",
"Sr",
"Ti"
] | 5 | A2BCD | BeNi2SrTi | Sr1 Ti1 Be1 Ni2 | 4 | [
1,
1,
1
] | 3 | [
[
4.55616393,
0,
0
],
[
0,
4.76464669,
0
],
[
0,
0,
4.55616393
]
] | agm001461562 | [
[
2.278081965,
2.382323345,
2.278081965
],
[
0,
0,
0
],
[
0,
2.382323345,
0
],
[
0,
0,
2.278081965
],
[
2.278081965,
0,
0
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Ti",
"Be",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-2.3574398,
0,
0
],
[
0,
-2.8310535,
0
],
[
0,
0,
-2.3574398
]
] | -22.187728 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000185 | 5.459468 | pbe | true | c29c4e125e32459e0c421489314e863b_123_Sr1Ti1Be1Ni2 |
[
"Be",
"O",
"Sr",
"Te"
] | 16 | A5BCD | BeO5SrTe | Sr2 Be2 Te2 O10 | 4 | [
1,
1,
1
] | 3 | [
[
5.60657849,
0.05602691,
-0.07020541
],
[
-1.58305029,
5.37873713,
-0.07020541
],
[
-1.75911415,
-2.37611615,
6.66876234
]
] | agm005065062 | [
[
0.44157122955263345,
2.9602345666439636,
1.596985175
],
[
1.8228428204473663,
0.09841332335603659,
4.931366345
],
[
2.982735384467054,
1.0789301444063737,
1.596985175
],
[
-0.7183213344670536,
1.9797177455936263,
4.931366345
],
[
-0.879557075,
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"Sr",
"Be",
"Be",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.625,
0.125,
0.125
] | [
[
0.7507931,
0.11963589,
-0.0416296
],
[
0.11963589,
0.82382053,
-0.05623101
],
[
-0.04162953,
-0.05623092,
0.96731883
]
] | -98.019243 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00088574,
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0
],
[
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0
],
[
-0.00479646,
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0
],
[
0.00479646,
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0
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[
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[
0,
0,
0
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[
0.00132523,
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0
],
[
-0.00132523,... | 0 | 0 | pbe | true | 6a4159664039ece4fa672b6e8a18cfb7_15_Sr2Be2Te2O10 |
[
"Be",
"S",
"Te",
"Zn"
] | 10 | A2BCD | BeSTe2Zn | Be2 Zn2 Te4 S2 | 4 | [
1,
1,
1
] | 3 | [
[
6.56233673,
0,
0.04030409
],
[
0,
3.2391076,
0
],
[
-6.09497416,
0,
11.74695187
]
] | agm002040427 | [
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1.7670635230113996,
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8.92197691061338
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[
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2.057240629653552,
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4.257109073560783
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[
0.8145763966762768,
0,
6.599281088323381... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Be",
"Be",
"Zn",
"Zn",
"Te",
"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.4,
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] | [
[
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[
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[
0.09206469,
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] | -34.175782 | [
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] | [
[
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[
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[
0.00248486,
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[
0.00176773,
0,
0.00451591
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[
-0.00086735,
0,
... | -0.000041 | 4.755938 | pbe | true | b77567ff0be2ee4d269de25b9d6e21ff_8_Be2Zn2Te4S2 |
[
"Bi",
"Br",
"Fe",
"O"
] | 5 | A2BCD | Bi2BrFeO | Fe1 Bi2 Br1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.91927404,
0,
0
],
[
0,
5.91927404,
0
],
[
0,
0,
3.73142082
]
] | agm001426591 | [
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0,
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[
0,
2.95963702,
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[
2.95963702,
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0
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[
0,
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0
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[
2.95963702,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Fe", "attached": ... | [
"O",
"Bi",
"Bi",
"Br",
"Fe"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
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[
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[
0,
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[
0,
0,
2.5687473
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] | -16.156799 | [
0.001,
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3.758
] | [
[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.775636 | 2.587562 | pbe | true | 046ff591bf33205686397ce1c11a8ba7_123_Fe1Bi2Br1O1 |
[
"Bi",
"Br",
"Ca",
"Se"
] | 5 | A2BCD | BiBrCaSe2 | Ca1 Bi1 Se2 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
5.60572729,
0,
0
],
[
0,
5.60572729,
0
],
[
0,
0,
5.5196503
]
] | agm001790699 | [
[
2.802863645,
2.802863645,
2.75982515
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[
0,
2.802863645,
0
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[
2.802863645,
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[
0,
0,
0
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[
0,
0,
2.75982515
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached"... | [
"Ca",
"Se",
"Se",
"Bi",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.25872377,
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[
0,
0.25872377,
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[
0,
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] | -17.268021 | [
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[
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 0.335904 | pbe | true | a282d58d7216037ab7d0cf65663ee093_123_Ca1Bi1Se2Br1 |
[
"Bi",
"C",
"Cd",
"Y"
] | 5 | A2BCD | BiCCdY2 | Y2 Cd1 Bi1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.90215557,
0,
0
],
[
0,
5.04445364,
0
],
[
0,
0,
4.90215557
]
] | agm001577070 | [
[
0,
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[
2.451077785,
0,
0
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[
0,
0,
0
],
[
0,
2.52222682,
0
],
[
2.451077785,
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2.451077785
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "C", "attached":... | [
"Y",
"Y",
"C",
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
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0
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[
0,
4.371705,
0
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[
0,
0,
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] | -27.396292 | [
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] | [
[
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[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.3853 | pbe | true | 1a3a07340787c1169f1f9ff82c2e8b11_123_Y2Cd1Bi1C1 |
[
"Bi",
"C",
"Ir",
"La"
] | 5 | A2BCD | BiC2IrLa | La1 Bi1 Ir1 C2 | 4 | [
1,
1,
1
] | 3 | [
[
4.52794026,
0,
0
],
[
0,
5.30676181,
0
],
[
0,
0,
4.52794026
]
] | agm001485585 | [
[
0,
0,
2.26397013
],
[
2.26397013,
0,
0
],
[
0,
2.653380905,
0
],
[
2.26397013,
2.653380905,
2.26397013
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[
0,
0,
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]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ir", "attached"... | [
"C",
"C",
"Ir",
"Bi",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-2.5341806,
0,
0
],
[
0,
-2.2763834,
0
],
[
0,
0,
-2.5341806
]
] | -25.091243 | [
0.188,
0.138,
0.274,
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0.031
] | [
[
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
]
] | 0.890177 | 5.246307 | pbe | true | ffd160a180c554541d0e7f41192b5b7c_123_La1Bi1Ir1C2 |
[
"Bi",
"C",
"Se",
"Ti"
] | 5 | A2BCD | BiCSe2Ti | Ti1 Bi1 C1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
5.52253292,
0,
0
],
[
0,
5.42449866,
0
],
[
0,
0,
5.52253292
]
] | agm001528322 | [
[
2.76126646,
2.71224933,
2.76126646
],
[
0,
0,
0
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[
0,
0,
2.76126646
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[
2.76126646,
0,
0
],
[
0,
2.71224933,
0
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"Bi",
"Se",
"Se",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-1.8205137,
0,
0
],
[
0,
-0.55653834,
0
],
[
0,
0,
-1.8205137
]
] | -17.136178 | [
0.925,
0.011,
-0.041,
-0.012,
-0.06
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.881695 | 17.808237 | pbe | true | ea1c45d7e643e2bba8317a6322511a26_123_Ti1Bi1C1Se2 |
[
"Bi",
"Cd",
"Ga",
"Rh"
] | 5 | A2BCD | BiCdGaRh2 | Cd1 Ga1 Bi1 Rh2 | 4 | [
1,
1,
1
] | 3 | [
[
5.04716256,
0,
0
],
[
0,
5.59835208,
0
],
[
0,
0,
5.04716256
]
] | agm001481229 | [
[
0,
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2.52358128
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[
2.52358128,
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0
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[
0,
0,
0
],
[
2.52358128,
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2.52358128
],
[
0,
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0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached"... | [
"Rh",
"Rh",
"Bi",
"Ga",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
5.859558,
0,
0
],
[
0,
6.16434,
0
],
[
0,
0,
5.859558
]
] | -17.680386 | [
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0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.868881 | pbe | true | d9219f10ad8085e94dc5f762a221118e_123_Cd1Ga1Bi1Rh2 |
[
"Bi",
"Cd",
"I",
"N"
] | 5 | A2BCD | BiCdIN2 | Cd1 Bi1 I1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.40601882,
0,
0
],
[
0,
4.40601882,
0
],
[
0,
0,
7.32451908
]
] | agm001721848 | [
[
0,
0,
3.66225954
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[
0,
2.20300941,
0
],
[
2.20300941,
0,
0
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[
0,
0,
0
],
[
2.20300941,
2.20300941,
3.66225954
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"N",
"N",
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-0.09332217,
0,
0
],
[
0,
-0.09332217,
0
],
[
0,
0,
0.47460464
]
] | -16.325849 | [
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0.624,
0.624,
-0.084,
-0.003
] | [
[
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0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.692962 | 3.13415 | pbe | true | abf7fe0c7ef95b1bb66e7cd89bd3ee6d_123_Cd1Bi1I1N2 |
[
"Bi",
"Cd",
"O",
"U"
] | 18 | A6BCD | BiCdO6U | U2 Cd2 Bi2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.65935714,
0,
0
],
[
-2.82967857,
4.90114705,
0
],
[
0,
0,
9.77073707
]
] | agm005077126 | [
[
2.829678598296786,
1.6337156669961763,
2.4426842675
],
[
-2.8296785742317013e-8,
3.2674313830038235,
7.328052802499999
],
[
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3.2674313830038235,
2.4426842675
],
[
2.829678598296786,
1.6337156669961763,
7.328052802499999
],
[
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": ... | [
"U",
"U",
"Cd",
"Cd",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
0.5266811,
0,
0
],
[
0,
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0
],
[
0,
0,
1.2203132
]
] | -125.633574 | [
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0,
0,
0,
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] | [
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[
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[
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[
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[
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[
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[
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],
[
-0.00029002,
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0.00221587
],
[
-0.0018772,
-0.001... | 0 | 7.121618 | pbe | true | c17a9354e7da938440aa3900f0e050f2_163_U2Cd2Bi2O12 |
[
"Bi",
"Cl",
"Rh",
"V"
] | 4 | ABCD | BiClRhV | V1 Bi1 Rh1 Cl1 | 4 | [
1,
1,
1
] | 3 | [
[
3.04666921,
-0.03306032,
0.00980569
],
[
-1.49788816,
3.20967455,
-0.02119099
],
[
-0.02109421,
-1.89098696,
9.34399527
]
] | agm002056163 | [
[
-0.4022941486146495,
2.1015264238845814,
4.661772210608827
],
[
2.63588533558596,
-0.011824007633724997,
1.50271346922054
],
[
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0.5113723130380853,
8.460247549349397
],
[
1.1210588655824587,
1.6017012157494583,
2.9492620464893378
]
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached"... | [
"Cl",
"Rh",
"Bi",
"V"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.8135405,
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-0.03973192
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[
0.1420579,
3.6045952,
-0.04130979
],
[
-0.03973198,
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3.8606853
]
] | -23.451768 | [
0,
0,
0,
0.003
] | [
[
0.00004868,
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[
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],
[
0.00121204,
-0.00069625,
0.01016137
],
[
-0.00077518,
-0.00278982,
-0.0000044
]
] | 0.003022 | 3.428061 | pbe | true | 9edaef32b5e5be4d9c8fe4bf0f8adcae_1_V1Bi1Rh1Cl1 |
[
"Bi",
"Cl",
"W",
"Y"
] | 5 | A2BCD | BiClWY2 | Y2 Bi1 W1 Cl1 | 4 | [
1,
1,
1
] | 3 | [
[
5.02209106,
0,
0
],
[
0,
5.42305976,
0
],
[
0,
0,
5.02209106
]
] | agm001465241 | [
[
0,
0,
2.51104553
],
[
2.51104553,
0,
0
],
[
0,
2.71152988,
0
],
[
2.51104553,
2.71152988,
2.51104553
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Y",
"Y",
"Bi",
"W",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.6350487,
0,
0
],
[
0,
0.36470398,
0
],
[
0,
0,
0.6350487
]
] | -28.387997 | [
-0.14,
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1.849,
0
] | [
[
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.989674 | 4.373883 | pbe | true | f96a40478d7d61897da1231527ee9b40_123_Y2Bi1W1Cl1 |
[
"Bi",
"Co",
"Ni",
"Pt"
] | 5 | A2BCD | BiCoNiPt2 | Co1 Ni1 Bi1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
5.06658781,
0,
0
],
[
0,
4.76721377,
0
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[
0,
0,
5.06658781
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] | agm001527165 | [
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0,
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[
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[
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[
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ni",
"Co",
"Bi",
"Pt",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.4
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[
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] | -20.827778 | [
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[
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0,
0,
0
]
] | 2.444137 | 7.23045 | pbe | true | db23e7f1653968cbc5db7dae2ae5c075_123_Co1Ni1Bi1Pt2 |
[
"Bi",
"Cr",
"Np",
"O"
] | 10 | A6B2CD | Bi2CrNpO6 | Np1 Cr1 Bi2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.94373046,
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[
2.71299314,
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0.07106941
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[
2.8568063,
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] | agm004954389 | [
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2.8841099358759306,
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2.7545957440626636,
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3.7225049122156184
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... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Np",
"Cr",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.6
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[
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] | -75.272338 | [
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0.068,
0.068,
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[
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-0.00082... | 6.222848 | 7.68721 | pbe | true | 0fda2b438d2048106e8c2ddaec6cf147_12_Np1Cr1Bi2O6 |
[
"Bi",
"Cu",
"Ga",
"Tl"
] | 5 | A2BCD | BiCuGa2Tl | Tl1 Ga2 Cu1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
4.79147849,
0,
0
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[
0,
4.79147849,
0
],
[
0,
0,
5.51688117
]
] | agm001610079 | [
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[
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[
0,
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached"... | [
"Tl",
"Cu",
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"Ga",
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] | 2023-11-16 06:57:59 | [
0.2,
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0,
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[
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] | -15.67512 | [
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[
0,
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0,
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[
0,
0,
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] | -0 | 1.794941 | pbe | true | d969d0567bd6032f4fe5cd2ef84fa04b_123_Tl1Ga2Cu1Bi1 |
[
"Bi",
"Cu",
"Gd",
"Pm"
] | 4 | ABCD | BiCuGdPm | Pm1 Gd1 Cu1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
5.31084817,
0,
0
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[
2.65542408,
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0
],
[
2.65542408,
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] | agm001347006 | [
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[
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Bi", "attached"... | [
"Gd",
"Bi",
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] | 2023-11-16 06:57:59 | [
0.25,
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0,
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[
0,
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] | -28.292898 | [
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[
0,
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[
0,
0,
0
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] | -7.78167 | 4.973288 | pbe | true | 374bf82820880b83a47de89d5790c9c3_216_Pm1Gd1Cu1Bi1 |
[
"Bi",
"Cu",
"Pt",
"Zn"
] | 5 | A2BCD | BiCu2PtZn | Zn1 Cu2 Bi1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92910531,
0,
0
],
[
0,
5.23837827,
0
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[
0,
0,
4.92910531
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] | agm001440470 | [
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[
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[
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[
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] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached"... | [
"Zn",
"Cu",
"Cu",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
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] | -14.80384 | [
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[
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[
0,
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[
0,
0,
0
]
] | 0 | 5.560317 | pbe | true | e746abe2a358d49d561be801f997828b_123_Zn1Cu2Bi1Pt1 |
[
"Bi",
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"Ho",
"Tm"
] | 12 | A6B3C2D | Bi6Er3HoTm2 | Ho1 Er3 Tm2 Bi6 | 4 | [
1,
1,
1
] | 3 | [
[
4.4392376,
0,
0
],
[
0,
8.87716716,
0.32090809
],
[
-2.2196188,
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] | agm004622613 | [
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[
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6.4344854238475... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Er", "attached"... | [
"Ho",
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"Er",
"Er",
"Tm",
"Tm",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
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[
0,
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[
0,
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] | -60.172957 | [
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[
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[
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[
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[
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[
0,
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[
0,
0.004... | 0.001145 | 1.987238 | pbe | true | edff0cc434f7cfcaa402538b3f8fd53f_12_Ho1Er3Tm2Bi6 |
[
"Bi",
"Fe",
"Gd",
"O"
] | 20 | A12B4C3D | Bi3Fe4GdO12 | Gd1 Fe4 Bi3 O12 | 4 | [
1,
1,
1
] | 3 | [
[
7.85599408,
0,
0
],
[
0,
5.46904636,
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[
0,
0.01230382,
5.7224092
]
] | agm005268377 | [
[
3.92799704,
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5.87026878709253,
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[
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[
5.88... | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": ... | [
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"O",
"O",
"O",
"O",
"O",
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"O",
"O",
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] | 2023-11-16 06:57:59 | [
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[
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[
0,
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] | -140.154166 | [
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[
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... | 13.010169 | -0.000008 | pbe | true | e142c4cb46ea34dd0eeed76d5d1b4886_6_Gd1Fe4Bi3O12 |
[
"Bi",
"Ga",
"Ru",
"W"
] | 5 | A2BCD | BiGaRu2W | Ga1 Bi1 Ru2 W1 | 4 | [
1,
1,
1
] | 3 | [
[
4.57046399,
0,
0
],
[
0,
5.0232699,
0
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[
0,
0,
4.57046399
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] | agm001435617 | [
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[
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[
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] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Ru",
"Ru",
"Ga",
"Bi",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
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0
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[
0,
13.602747,
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[
0,
0,
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] | -29.720043 | [
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 1.609352 | 4.130989 | pbe | true | 846fdd87958434dcec10724df1778e5c_123_Ga1Bi1Ru2W1 |
[
"Bi",
"Ge",
"Nb",
"Pb"
] | 5 | A2BCD | BiGe2NbPb | Nb1 Ge2 Bi1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.49217471,
0,
0
],
[
0,
5.42830793,
0
],
[
0,
0,
5.49217471
]
] | agm001505268 | [
[
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0,
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[
0,
0,
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[
2.746087355,
0,
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[
0,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pb", "attached"... | [
"Pb",
"Nb",
"Ge",
"Ge",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
3.9982455,
0,
0
],
[
0,
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0
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[
0,
0,
3.9982455
]
] | -20.617433 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 2.160062 | 4.092362 | pbe | true | a6a61c2c61b3959944b69094c292460a_123_Nb1Ge2Bi1Pb1 |
[
"Bi",
"Ge",
"Sr",
"Te"
] | 18 | A5B2CD | BiGeSr2Te5 | Sr4 Ge2 Bi2 Te10 | 4 | [
1,
1,
1
] | 3 | [
[
4.66488944,
0,
0
],
[
-2.33244472,
10.0972755,
0
],
[
0,
0,
13.33334511
]
] | agm005149495 | [
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2.332444743324447,
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[
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[
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4.169954483109044
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[
2.332444743324447,
7.8281263887518255,
2.397024783836937
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Te", "attached"... | [
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"Te",
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"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
0.1111111111111111,
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] | [
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[
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[
0,
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] | -69.984209 | [
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[
0,
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[
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[
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[
0,
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[
0,
0.00225448,
-0... | 0 | 2.254757 | pbe | true | 3acc5be6a2691181a1ae836b40ed6be7_36_Sr4Ge2Bi2Te10 |
[
"Bi",
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"Ru",
"Sc"
] | 5 | A2BCD | BiHRuSc2 | Sc2 Bi1 Ru1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
4.5953209,
0,
0
],
[
0,
4.5953209,
0
],
[
0,
0,
3.89533439
]
] | agm001606110 | [
[
0,
2.29766045,
0
],
[
2.29766045,
0,
0
],
[
0,
0,
1.947667195
],
[
2.29766045,
2.29766045,
1.947667195
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Sc",
"Sc",
"Ru",
"Bi",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
6.3683,
0,
0
],
[
0,
6.3683,
0
],
[
0,
0,
6.5743413
]
] | -31.314107 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00001 | 2.963815 | pbe | true | 0a91bfaba869cec0bcf8f66e1e513a17_123_Sc2Bi1Ru1H1 |
[
"Bi",
"I",
"In",
"Pb"
] | 5 | A2BCD | BiIInPb2 | In1 Bi1 Pb2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
6.15768122,
0,
0
],
[
0,
5.9789323,
0
],
[
0,
0,
6.15768122
]
] | agm001564403 | [
[
0,
0,
3.07884061
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[
3.07884061,
0,
0
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[
0,
2.98946615,
0
],
[
3.07884061,
2.98946615,
3.07884061
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached"... | [
"Pb",
"Pb",
"I",
"Bi",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-21.330366,
0,
0
],
[
0,
-18.425232,
0
],
[
0,
0,
-21.330366
]
] | -13.152995 | [
-0.025,
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0.069,
0.585,
0.006
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.948687 | 4.043819 | pbe | true | 2d15fb90849847935877152d07b451d2_123_In1Bi1Pb2I1 |
[
"Bi",
"I",
"Na",
"Te"
] | 5 | A2BCD | BiINaTe2 | Na1 Bi1 Te2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
5.58575403,
0,
0
],
[
0,
5.58575403,
0
],
[
0,
0,
5.58156191
]
] | agm001799900 | [
[
0,
0,
2.790780955
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[
0,
0,
0
],
[
0,
2.792877015,
0
],
[
2.792877015,
0,
0
],
[
2.792877015,
2.792877015,
2.790780955
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached"... | [
"I",
"Na",
"Te",
"Te",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.05939403,
0,
0
],
[
0,
0.05939403,
0
],
[
0,
0,
-0.11808509
]
] | -11.3185 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 6.223581 | pbe | true | caddf5847611b8ff34ad0e3370dfed84_123_Na1Bi1Te2I1 |
[
"Bi",
"I",
"P",
"Te"
] | 5 | A2BCD | BiIPTe2 | Bi1 Te2 P1 I1 | 4 | [
1,
1,
1
] | 3 | [
[
6.0510745,
0,
0
],
[
0,
6.0510745,
0
],
[
0,
0,
6.08551155
]
] | agm001800244 | [
[
0,
0,
3.042755775
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[
3.02553725,
3.02553725,
3.042755775
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[
0,
3.02553725,
0
],
[
3.02553725,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"P",
"Te",
"Te",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-0.07706507,
0,
0
],
[
0,
-0.07706507,
0
],
[
0,
0,
0.21000685
]
] | -12.519344 | [
-0.03,
1.055,
-0.354,
-0.354,
0.059
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.176609 | 6.379107 | pbe | true | e0ad3b3e5a0a840f148506ed644ca40d_123_Bi1Te2P1I1 |
[
"Bi",
"In",
"Pu",
"Tm"
] | 4 | ABCD | BiInPuTm | Tm1 Pu1 In1 Bi1 | 4 | [
1,
1,
1
] | 3 | [
[
5.39139555,
0,
0
],
[
2.69569778,
4.66908551,
0
],
[
2.69569778,
1.55636184,
4.40205603
]
] | agm001922800 | [
[
0,
0,
0
],
[
2.6956977775,
1.5563618375000001,
1.1005140075
],
[
8.0870933325,
4.669085512500001,
3.3015420224999996
],
[
5.391395555,
3.1127236750000002,
2.201028015
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Tm", "attached"... | [
"Tm",
"In",
"Bi",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.0430362,
0,
0
],
[
0,
3.0430362,
0
],
[
0,
0,
3.0430362
]
] | -26.556283 | [
0.254,
-0.006,
-0.008,
5.524
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.227759 | 11.242089 | pbe | true | d65ba5e50a97727c41cb1028967c8249_216_Tm1Pu1In1Bi1 |
[
"Bi",
"Mn",
"O",
"Pm"
] | 10 | A6B2CD | Bi2MnO6Pm | Pm1 Mn1 Bi2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.18205406,
0.28980443,
-0.29009535
],
[
3.35323267,
5.17588226,
-0.28218703
],
[
2.94074098,
1.69233438,
4.87292532
]
] | agm004953533 | [
[
9.29879857968655,
5.389067549480989,
2.3987409152224326
],
[
3.265125534665804,
1.8350365747381339,
-0.012101340673620191
],
[
6.117403084855769,
3.668972585031145,
1.736107461131514
],
[
2.899879786251374,
1.6252605094791397,
4.5497522469348874
],
[... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Pm",
"Mn",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
0.8296764,
0.07120477,
-0.12167852
],
[
0.07120475,
0.75424486,
-0.08889308
],
[
-0.12167847,
-0.08889317,
0.7573616
]
] | -67.703739 | [
0.01,
3.9,
0.012,
0.013,
-0.034,
0.014,
-0.024,
0.033,
-0.042,
-0.039
] | [
[
-0.00140318,
0.00139307,
0.00275381
],
[
0.00229464,
-0.00006628,
0.00284494
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[
0.00067414,
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-0.00127823
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[
-0.00170278,
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-0.00023123
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[
0.00164327,
0.00259196,
-0.00089845
],
[
-0.00028854,
-0.00... | 3.972219 | 0 | pbe | true | fa1103569eb4a2919f24ba06a0a716a9_1_Pm1Mn1Bi2O6 |
[
"Bi",
"Mn",
"O",
"Rh"
] | 12 | A8B2CD | Bi2MnO8Rh | Mn1 Bi2 Rh1 O8 | 4 | [
1,
1,
1
] | 3 | [
[
4.78064236,
-0.03347164,
-0.0027513
],
[
-0.01132953,
4.77804091,
-0.00523234
],
[
0.00398456,
0.00742654,
6.81287106
]
] | agm004904912 | [
[
0.00199228,
0.00371327,
3.40643553
],
[
2.387608092829669,
2.377812329062501,
5.103572713234168
],
[
2.3856892971703307,
2.3741834809374986,
1.7013147067658316
],
[
0,
0,
0
],
[
0.8462049383499392,
3.915300648272998,
1.6406106614223441
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached": ... | [
"Mn",
"Bi",
"Bi",
"Rh",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.08333333333333333,
0.6666666666666666,
0.08333333333333333
] | [
[
0.9605641,
-0.03711206,
-0.00008836
],
[
-0.03709526,
1.1303529,
-0.0004142
],
[
-0.00008838,
-0.00041419,
0.73716164
]
] | -73.542146 | [
4.038,
0.024,
0.024,
0.524,
0.04,
0.1,
0.04,
0.04,
0.1,
0.04,
-0.032,
-0.032
] | [
[
0,
0,
0
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[
7.4e-7,
0.00000138,
0.0012632
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[
-7.4e-7,
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[
0,
0,
0
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[
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0.00161667,
-0.00036605
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[
-0.00062088,
-0.00207431,
0.00000264
],
[
0.00093085,
-0.00161747,
... | 5.136119 | 4.9692 | pbe | true | 72b6c08a9069af364d404c54a8d3e3d5_65_Mn1Bi2Rh1O8 |
[
"Bi",
"N",
"Pu",
"Rh"
] | 10 | A2BCD | Bi2NPuRh | Pu2 Bi4 Rh2 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.83847391,
0,
0
],
[
0,
3.83847391,
0
],
[
0,
0,
15.59935185
]
] | agm004992153 | [
[
1.919236955,
0,
8.910373955715366
],
[
0,
1.919236955,
6.6889778942846325
],
[
0,
1.919236955,
11.16478261347922
],
[
0,
1.919236955,
1.1716893125396086
],
[
1.919236955,
0,
14.42766253746039
],
[
1.919236955,
0,
4.4345692... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pu", "attached"... | [
"Pu",
"Pu",
"Bi",
"Bi",
"Bi",
"Bi",
"Rh",
"Rh",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.2295988,
0,
0
],
[
0,
0.2295988,
0
],
[
0,
0,
0.2669647
]
] | -80.582154 | [
4.419,
4.419,
-0.014,
-0.015,
-0.015,
-0.014,
0.051,
0.051,
-0.247,
-0.247
] | [
[
0,
0,
4.7e-7
],
[
0,
0,
-4.7e-7
],
[
0,
0,
-0.00077848
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[
0,
0,
0.00184215
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[
0,
0,
-0.00184215
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[
0,
0,
0.00077848
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[
0,
0,
0.002511
],
[
0,
0,
-0.002511
],
[
0,
0,
... | 8.625091 | 13.658585 | pbe | true | e47e652898f8864248f1d9e7f05aa7ef_129_Pu2Bi4Rh2N2 |
[
"Bi",
"Na",
"Pt",
"Sr"
] | 5 | A2BCD | BiNaPtSr2 | Na1 Sr2 Bi1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
6.01253345,
0,
0
],
[
0,
5.0229345,
0
],
[
0,
0,
6.01253345
]
] | agm001547618 | [
[
0,
0,
3.006266725
],
[
3.006266725,
0,
0
],
[
0,
2.51146725,
0
],
[
3.006266725,
2.51146725,
3.006266725
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Bi", "attached"... | [
"Sr",
"Sr",
"Bi",
"Pt",
"Na"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.8370931,
0,
0
],
[
0,
-1.2549148,
0
],
[
0,
0,
1.8370931
]
] | -12.684225 | [
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 | 2.337138 | pbe | true | c8592703ee0482785cfb5744dc8c8c6b_123_Na1Sr2Bi1Pt1 |
[
"Bi",
"Na",
"S",
"Sm"
] | 8 | A4B2CD | Bi2NaS4Sm | Na1 Sm1 Bi2 S4 | 4 | [
1,
1,
1
] | 3 | [
[
3.98135001,
0,
0
],
[
0,
8.75957823,
-0.62449355
],
[
0,
-3.70988778,
6.44553413
]
] | agm004828508 | [
[
0,
0,
0
],
[
1.990675005,
4.379789115,
-0.312246775
],
[
1.990675005,
-1.85494389,
3.222767065
],
[
0,
2.5248452250000004,
2.91052029
],
[
1.990675005,
1.8982303216670446,
0.9997013035493529
],
[
1.990675005,
3.151460128332956... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Na", "attached": ... | [
"Na",
"Sm",
"Bi",
"Bi",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.5,
0.125
] | [
[
-0.11776327,
0,
0
],
[
0,
-0.01862665,
-0.01287097
],
[
0,
-0.01287107,
-0.13120456
]
] | -37.476323 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00179559,
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[
0,
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0.00051761
],
[
0,
0.00191621,
-0.00047345
],
[
0,
-0.00191621,
0.00047345
]
] | 0 | -0.035802 | pbe | true | 91b62e965bc9e121339878d22980b5fc_10_Na1Sm1Bi2S4 |
[
"Bi",
"Ni",
"S",
"Te"
] | 19 | A9B8CD | BiNi9S8Te | Bi1 Ni9 S8 Te1 | 4 | [
1,
1,
1
] | 3 | [
[
7.312263696,
0,
0
],
[
0,
7.312263696,
0
],
[
0,
0,
5.3805735
]
] | oqmd-9692565 | [
[
0,
0,
0
],
[
3.65613,
1.3192600000000003,
1.34602
],
[
1.3192600000000003,
3.65613,
1.34602
],
[
5.993,
3.65613,
1.34602
],
[
3.65613,
5.993,
1.34602
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[
0,
0,
2.69029
],
[
3.65613,
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[
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[
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[
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[
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[
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[
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1
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[
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... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Er", "attached"... | [
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0.00... | 12.000423 | 34.48611 | pbe | true | db438950a752e6e90a994ac26a7c3816_163_Er2Pu2Tl2Br12 |
[
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0.00021934... | 0 | 0 | pbe | true | 375082abac379bdea998353c982ddef8_163_K2Y2Ge2Br12 |
[
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],
[
4.067850530678505,
2.348574549847587... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Br", "attached"... | [
"Rb",
"Rb",
"Rb",
"Sn",
"Sn",
"Ge",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.06666666666666667,
0.2,
0.13333333333333333
] | [
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[
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[
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] | -47.506171 | [
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[
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[
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[
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[
0,
0.00136553,
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],
... | 0 | -0.00168 | pbe | true | b7b17e184a7b1a377cb78d884a8fd7c2_164_Rb3Sn2Ge1Br9 |
[
"Br",
"H",
"Hf",
"Se"
] | 5 | A2BCD | Br2HHfSe | Hf1 H1 Se1 Br2 | 4 | [
1,
1,
1
] | 3 | [
[
5.12609865,
0,
0
],
[
0,
5.12609865,
0
],
[
0,
0,
3.5536387
]
] | agm001684501 | [
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0,
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[
0,
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1.77681935
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[
0,
2.563049325,
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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": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Se", "attached": ... | [
"H",
"Hf",
"Se",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
2.7220652,
0,
0
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[
0,
2.7220652,
0
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[
0,
0,
1.9309039
]
] | -18.777415 | [
0,
0,
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 3.243989 | pbe | true | 6b5d32d0e6dff44eefbb7e3c3eeb597b_123_Hf1H1Se1Br2 |
[
"Br",
"Hf",
"S",
"Se"
] | 5 | A2BCD | BrHfSSe2 | Hf1 Se2 S1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.82204197,
0,
0
],
[
0,
4.82204197,
0
],
[
0,
0,
4.9681269
]
] | agm001792999 | [
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0,
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[
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[
0,
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[
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Se", "attached": ... | [
"S",
"Hf",
"Se",
"Se",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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[
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[
0,
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[
0,
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] | -20.202093 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.072543 | 3.205613 | pbe | true | d1d7d6b8ea0ee8b7b07629676629f602_123_Hf1Se2S1Br1 |
[
"Br",
"Hg",
"Pb",
"S"
] | 12 | A2B2CD | BrHg2PbS2 | Hg4 Pb2 S4 Br2 | 4 | [
1,
1,
1
] | 3 | [
[
6.17995082,
0,
0
],
[
0,
8.53190651,
-1.1578294
],
[
0,
-4.44251597,
7.7589459
]
] | agm004746456 | [
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2.915529179641729,
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[
0.1744462303582714,
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[
6.0055045896417285,
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5.199226746950517
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[
3.2644216403582713,
4.395738364447875,
5.199226746950517
],
... | [{"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": "Pb", "attached": ... | [
"Hg",
"Hg",
"Hg",
"Hg",
"Pb",
"Pb",
"S",
"S",
"S",
"S",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.3333333333333333,
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0.3333333333333333
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[
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2.427997,
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[
0,
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] | -29.817728 | [
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[
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[
0,
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[
0,
0.00383768,
-0.002755... | 0 | 3.987368 | pbe | true | 1124e0123d69153cd1fa20684858aad9_11_Hg4Pb2S4Br2 |
[
"Br",
"I",
"K",
"Na"
] | 10 | A6B2CD | Br6IK2Na | K2 Na1 I1 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
9.28100373,
-1.77275547,
0.93676825
],
[
3.27419885,
5.57333105,
0.06314315
],
[
5.03054308,
0.74042559,
7.33447323
]
] | agm004955874 | [
[
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[
4.581817425259993,
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4.865380312897162
],
[
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1.2358133865267185,
0.6974460916505056
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[... | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached":... | [
"K",
"K",
"Na",
"I",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.2,
0.1
] | [
[
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[
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[
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] | -25.099072 | [
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] | [
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[
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[
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[
-0.00062174,
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0.00361931
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[
0.00170033,
-0.000... | -0.000017 | 0 | pbe | true | f4d91e073c8adbdfc516efd1c32ead74_1_K2Na1I1Br6 |
[
"Br",
"K",
"Sn",
"Tm"
] | 12 | A8B2CD | Br8KSn2Tm | K1 Tm1 Sn2 Br8 | 4 | [
1,
1,
1
] | 3 | [
[
7.19055064,
0.05986382,
-0.00486593
],
[
0.10440066,
6.79681445,
-0.00474476
],
[
0.00601302,
0.01418404,
9.04882324
]
] | agm004907626 | [
[
0.00300651,
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4.52441162
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0
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[
3.652814128329514,
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[
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2.257171640206992
],
[
1.1964361661822493,
5.17605457818601,
1.9697638157741326
],
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "K", "attached":... | [
"K",
"Tm",
"Sn",
"Sn",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
[
0.92995197,
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[
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[
0.00147221,
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]
] | -42.236425 | [
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[
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[
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[
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[
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[
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0.00252773,
0.00040109
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[
0.00189463,
-0.0039138... | 0.000001 | 0 | pbe | true | 1d10a3f7bc47caabc8cfdb5dd849d6a3_10_K1Tm1Sn2Br8 |
[
"Br",
"Mg",
"Os",
"Rb"
] | 10 | A6B2CD | Br6MgOsRb2 | Rb2 Mg1 Os1 Br6 | 4 | [
1,
1,
1
] | 3 | [
[
7.47212679,
0,
0
],
[
0,
7.47212679,
0
],
[
3.7360634,
3.7360634,
5.2844878
]
] | agm004480820 | [
[
3.736063395,
3.736063395,
0
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[
0,
0,
0
],
[
3.7360634349249437,
3.7360634349249437,
2.71021271785921
],
[
7.472126755075057,
7.472126755075057,
2.57427508214079
],
[
1.8205821232368742,
1.8205821232368742,
0
],
[
5.6515446667631... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached"... | [
"Mg",
"Os",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
1.0804685,
0,
0
],
[
0,
1.0804685,
0
],
[
0,
0,
1.5554943
]
] | -33.726978 | [
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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[
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0
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[
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0
],
[
0.00219691,
-0.00219691,
0
],
[
-0.00219691,
0.00219691,
... | 0 | 4.577685 | pbe | true | 8a401d1598d582236ce6e24e011aba17_225_Rb2Mg1Os1Br6 |
[
"Br",
"Mn",
"Ru",
"Zr"
] | 5 | A2BCD | BrMnRu2Zr | Zr1 Mn1 Ru2 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.83540924,
0,
0
],
[
0,
5.12621303,
0
],
[
0,
0,
4.83540924
]
] | agm001463069 | [
[
0,
0,
2.41770462
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[
2.41770462,
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0
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[
2.41770462,
2.563106515,
2.41770462
],
[
0,
2.563106515,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Br", "attached"... | [
"Ru",
"Ru",
"Mn",
"Br",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
3.326564,
0,
0
],
[
0,
2.3610992,
0
],
[
0,
0,
3.326564
]
] | -29.02921 | [
0.777,
0.886,
-0.217,
0.043,
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] | [
[
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
]
] | 1.520296 | 10.074805 | pbe | true | 258b96fa0633b06b8b97ad3e834b29c9_123_Zr1Mn1Ru2Br1 |
[
"Br",
"N",
"O",
"P"
] | 5 | A2BCD | BrN2OP | P1 Br1 N2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
4.08777271,
0,
0
],
[
0,
4.08777271,
0
],
[
0,
0,
3.64010975
]
] | agm001727554 | [
[
2.043886355,
2.043886355,
1.820054875
],
[
0,
0,
1.820054875
],
[
0,
0,
0
],
[
0,
2.043886355,
0
],
[
2.043886355,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "N", "attached": n... | [
"P",
"O",
"Br",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.7111686,
0,
0
],
[
0,
0.7111686,
0
],
[
0,
0,
0.10224819
]
] | -17.411513 | [
0,
0,
0,
0,
0
] | [
[
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.302562 | pbe | true | 835d007558beac6330b2396cae97e4b3_123_P1Br1N2O1 |
[
"Br",
"Os",
"S",
"Sm"
] | 12 | A6B3C2D | Br3Os2SSm6 | Sm6 Os2 S1 Br3 | 4 | [
1,
1,
1
] | 3 | [
[
7.15996981,
-0.00114017,
0.00104562
],
[
-3.57922979,
6.20115175,
0.00104562
],
[
-1.19296358,
-2.06560319,
7.59305417
]
] | agm004627027 | [
[
3.6340873105760236,
1.9845091615920167,
6.101312198782722
],
[
2.334416842625416,
4.042016839117529,
1.4865328291947877
],
[
-1.2463108705760235,
2.1498992284079828,
1.4938332112172785
],
[
-0.09724501303607275,
4.139494000645956,
6.101312198782722
],
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Os", "attached": ... | [
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Os",
"Os",
"S",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.16666666666666666,
0.08333333333333333,
0.5
] | [
[
0.848287,
-0.01011573,
0.00488779
],
[
-0.01011573,
0.83661395,
0.00846315
],
[
0.00488776,
0.00846309,
0.8906969
]
] | -72.223421 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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],
[
0.00030205,
0.00052299,
0.00251268
],
[
0.00046444,
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[
0.00129393,
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[
-0.00030205,
-0.00052299,
-0.00251268
],
[
-0.00129393,
-0.000... | 0.000091 | 9.34457 | pbe | true | 614fed749d1a995abbe50e3129d457ed_12_Sm6Os2S1Br3 |
[
"Br",
"Ru",
"Se",
"Sn"
] | 5 | A2BCD | Br2RuSeSn | Sn1 Ru1 Se1 Br2 | 4 | [
1,
1,
1
] | 3 | [
[
5.11759001,
0,
0
],
[
0,
5.11759001,
0
],
[
0,
0,
4.86781007
]
] | agm001685926 | [
[
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[
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1
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[
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[
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1,
1
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[
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[
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[
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1,
1,
1
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... | -0.000008 | 9.115667 | pbe | true | bcca010b640c19a00b22a4fb81495c89_166_Nd8Rh3C1Cl4 |
[
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1,
1,
1
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[... | -0.000003 | 3.949497 | pbe | true | 69ff66290dd5593302048cf66e36f70c_12_Pr6P1C2Cl3 |
[
"C",
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1,
1,
1
] | 3 | [
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[
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1
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]
] | 0.000115 | 5.703153 | pbe | true | e95fca61b69db107be48e41bcf1afb49_123_Cr1Ga1Fe1C2 |
[
"C",
"Cu",
"Sb",
"Te"
] | 5 | A2BCD | CCuSbTe2 | Cu1 Sb1 Te2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.81835034,
0,
0
],
[
0,
4.81835034,
0
],
[
0,
0,
4.63187939
]
] | agm001805876 | [
[
0,
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[
0,
0,
0
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[
0,
2.40917517,
0
],
[
2.40917517,
0,
0
],
[
2.40917517,
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2.315939695
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached"... | [
"Sb",
"C",
"Te",
"Te",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.09279288,
0,
0
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[
0,
0.09279288,
0
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[
0,
0,
0.45354334
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] | -17.96396 | [
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[
0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.403654 | pbe | true | 5706da08d10fc71f248e633a084b718b_123_Cu1Sb1Te2C1 |
[
"C",
"Er",
"Pb",
"Y"
] | 7 | A3B2CD | CErPb2Y3 | Y3 Er1 Pb2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.79538963,
0,
0
],
[
0,
4.82795723,
0
],
[
-2.39769482,
-2.41397862,
8.05588967
]
] | agm004760105 | [
[
0,
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0
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[
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2.5400024371391017
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[
2.3976948355534358,
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5.515887232860897
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[
2.397694815,
0,
0
],
[
2.3976972112742363,
2.413976199600806,
2.2888050549504055
... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "C", "attached":... | [
"Y",
"Y",
"Y",
"Er",
"Pb",
"Pb",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.2857142857142857,
0.42857142857142855
] | [
[
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0,
0
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[
0,
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0
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[
0,
0,
0.00021618
]
] | -44.725988 | [
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,
0,
-0.00418817
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[
0,
0,
0.00418817
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[
0,
0,
0
]
] | -0 | 0.592268 | pbe | true | 7eb72218491e4d9239002a0975e0adb4_71_Y3Er1Pb2C1 |
[
"C",
"Er",
"Pr",
"Sn"
] | 5 | A2BCD | CErPr2Sn | Pr2 Er1 Sn1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.8614295,
0,
0
],
[
0,
5.16176563,
0
],
[
0,
0,
5.16176563
]
] | agm005012335 | [
[
0,
0,
2.580882815
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[
0,
2.580882815,
0
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[
2.43071475,
0,
0
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[
2.43071475,
2.580882815,
2.580882815
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Er", "attached"... | [
"Pr",
"Pr",
"Er",
"Sn",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.10940149,
0,
0
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[
0,
0.22330637,
0
],
[
0,
0,
0.22330637
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] | -29.795345 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 2.11512 | pbe | true | 5e937509845b7e48fe0e42d24829f9c9_123_Pr2Er1Sn1C1 |
[
"C",
"Ga",
"Re",
"Th"
] | 7 | A2B2C2D | CGa2Re2Th2 | Th2 Ga2 Re2 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.03252353,
0,
0
],
[
2.01626176,
5.56586273,
0.00856441
],
[
2.01626176,
1.33497277,
5.98852666
]
] | agm004555145 | [
[
4.032523525686458,
1.8038587294184278,
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[
4.032523524313541,
5.0969767705815725,
1.7525151951077018
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[
2.0162637978268374,
2.6007708254561206,
1.9904666719443116
],
[
6.048783252173163,
4.300064674543879,
4.006624398055688
],
[... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "C", "attached":... | [
"Th",
"Th",
"Ga",
"Ga",
"Re",
"Re",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
[
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0
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[
0,
0.0901364,
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],
[
0,
-0.09024275,
0.13554657
]
] | -57.650133 | [
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,
0.00100473,
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[
0,
0,
0
]
] | -0.000021 | 4.500409 | pbe | true | a32180200d84819909a98d1bb0bf880e_12_Th2Ga2Re2C1 |
[
"C",
"Ga",
"Sm",
"Y"
] | 5 | A2BCD | CGaSm2Y | Sm2 Y1 Ga1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.87227269,
0,
0
],
[
0,
5.00025277,
0
],
[
0,
0,
5.00025277
]
] | agm005011771 | [
[
0,
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2.500126385
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[
0,
2.500126385,
0
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[
2.436136345,
0,
0
],
[
2.436136345,
2.500126385,
2.500126385
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Sm", "attached": ... | [
"Sm",
"Sm",
"Y",
"Ga",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.04672387,
0,
0
],
[
0,
0.08702507,
0
],
[
0,
0,
0.08702507
]
] | -29.989643 | [
0,
0,
0,
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0
] | [
[
0,
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 2.266 | pbe | true | 36e470f959515177cbd4d67b4cbd8689_123_Sm2Y1Ga1C1 |
[
"C",
"Ge",
"Mn",
"Pm"
] | 10 | A2BCD | CGeMn2Pm | Pm2 Mn4 Ge2 C2 | 4 | [
1,
1,
1
] | 3 | [
[
3.85216186,
0,
0
],
[
-1.92608093,
5.39161001,
0
],
[
0,
0,
7.20460406
]
] | agm004999323 | [
[
-1.9260809295707174e-8,
4.9208883272356365,
5.403453045
],
[
1.9260809492608093,
0.4707216827643633,
1.801151015
],
[
-4.7023817559346524e-17,
1.7845040822253797,
6.75705045349077
],
[
1.9260809299999997,
3.6071059277746205,
0.44755360650923004
],
[
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Pm",
"Mn",
"Mn",
"Mn",
"Mn",
"Ge",
"Ge",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.6355655,
0,
0
],
[
0,
0.7082678,
0
],
[
0,
0,
0.6527141
]
] | -77.43495 | [
-0.053,
-0.053,
1.666,
1.666,
1.666,
1.666,
-0.081,
-0.081,
-0.138,
-0.138
] | [
[
0,
0.00347238,
0
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[
0,
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0
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[
0,
0.00098718,
0.00064046
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[
0,
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[
0,
0.00098718,
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[
0,
-0.00098718,
0.00064046
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[
0,
0.00225082,
0
],
[
0,
... | 6.126586 | 5.622944 | pbe | true | d88edb8b6d4e7547c5d1058d003f69cb_63_Pm2Mn4Ge2C2 |
[
"C",
"Ga",
"Ta",
"Zr"
] | 5 | A2BCD | C2GaTaZr | Zr1 Ta1 Ga1 C2 | 4 | [
1,
1,
1
] | 3 | [
[
4.06602367,
0,
0
],
[
0,
4.91424693,
0
],
[
0,
0,
4.06602367
]
] | agm001495424 | [
[
0,
0,
2.033011835
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[
2.033011835,
0,
0
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[
0,
0,
0
],
[
2.033011835,
2.457123465,
2.033011835
],
[
0,
2.457123465,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "C", "attached":... | [
"C",
"C",
"Ga",
"Zr",
"Ta"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-0.10811601,
0,
0
],
[
0,
1.3602539,
0
],
[
0,
0,
-0.10811601
]
] | -31.470038 | [
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 | 4.605697 | pbe | true | f16e376244e8fe8647fabd80bc773a8d_123_Zr1Ta1Ga1C2 |
[
"C",
"Ge",
"Pb",
"Tm"
] | 14 | A4BCD | CGePbTm4 | Tm8 Ge2 Pb2 C2 | 4 | [
1,
1,
1
] | 3 | [
[
6.62270327,
0,
0
],
[
0,
6.62571994,
0
],
[
-3.31135163,
0,
7.7129262
]
] | agm005056533 | [
[
3.311351672272253,
1.656429985,
6.415205002044425
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[
3.718163858965177e-8,
4.969289955,
6.275424874590018
],
[
-3.227225253778683e-8,
4.969289955,
1.297721197955574
],
[
3.3113516028183616,
1.656429985,
1.437501325409982
],
[
1.65567582,
3.... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tm", "attached"... | [
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Ge",
"Ge",
"Pb",
"Pb",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.5714285714285714
] | [
[
-0.03947258,
0,
0
],
[
0,
-0.0286897,
0
],
[
0,
0,
0.14299594
]
] | -79.306133 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00272549
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[
0,
0,
0.00272272
],
[
0,
0,
-0.00272549
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[
0,
0,
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[
0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0.00043775
],
[
0,... | 0 | 1.416968 | pbe | true | 412bc37a184a31db22789f7237fa662d_63_Tm8Ge2Pb2C2 |
[
"C",
"Hf",
"K",
"Ru"
] | 5 | A2BCD | CHfK2Ru | K2 Hf1 Ru1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
6.46062321,
0,
0
],
[
0,
3.71732372,
0
],
[
0,
0,
6.46062321
]
] | agm001442034 | [
[
0,
0,
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[
0,
0,
3.230311605
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[
3.230311605,
0,
0
],
[
3.230311605,
1.85866186,
3.230311605
],
[
0,
1.85866186,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Ru",
"K",
"K",
"Hf",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.12616111,
0,
0
],
[
0,
0.65823555,
0
],
[
0,
0,
0.12616111
]
] | -22.328817 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013 | 10.236454 | pbe | true | ee5933f699d673c5c30edf288aec589e_123_K2Hf1Ru1C1 |
[
"C",
"Hg",
"Ir",
"P"
] | 5 | A2BCD | CHgIrP2 | Hg1 P2 Ir1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.42369711,
0,
0
],
[
0,
3.96504462,
0
],
[
0,
0,
4.42369711
]
] | agm001545911 | [
[
0,
0,
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[
2.211848555,
0,
0
],
[
0,
0,
0
],
[
0,
1.98252231,
0
],
[
2.211848555,
1.98252231,
2.211848555
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "C", "attached":... | [
"P",
"P",
"C",
"Ir",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.0272982,
0,
0
],
[
0,
-4.6369762,
0
],
[
0,
0,
2.0272982
]
] | -23.636346 | [
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 | 2.207902 | pbe | true | 90c102c57e0608ca52de5bbc251dcf8a_123_Hg1P2Ir1C1 |