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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ag",
"Ni",
"Rh"
] | 4 | A2BC | AgNiRh2 | Ni1 Ag1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
2.77027711,
0,
0
],
[
0,
4.57399247,
0
],
[
0,
0,
4.62067211
]
] | agm004034022 | [
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1.385138555,
0,
2.310336055
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[
0,
2.286996235,
2.310336055
],
[
0,
0,
0
],
[
1.385138555,
2.286996235,
0
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ni",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-2.0025816,
0,
0
],
[
0,
-2.6169572,
0
],
[
0,
0,
-2.5437098
]
] | -22.010637 | [
0.039,
0.766,
0.496,
0.554
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.832486 | 6.760239 | pbe | true | 21c312b54a4bb742918c6710c7180bb8_47_Ni1Ag1Rh2 |
[
"S",
"V"
] | 4 | AB | SV | V2 S2 | 2 | [
1,
1,
1
] | 3 | [
[
3.22890715,
0,
0
],
[
0,
3.41313134,
0
],
[
0,
-1.70656567,
5.20227283
]
] | agm003294187 | [
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[
2.4216803625,
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[
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1.7065639463686733,
3.622274889959482
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"V",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
5.2891636,
0,
0
],
[
0,
5.0721717,
0
],
[
0,
0,
4.8745556
]
] | -28.470325 | [
0.675,
0.675,
-0.017,
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] | [
[
0,
0,
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[
0,
0,
0.00286202
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[
0,
0,
-0.00814227
],
[
0,
0,
0.00814227
]
] | 1.540315 | 3.069399 | pbe | true | 0951e1ef77f5f3aeba799d595f227066_63_V2S2 |
[
"S",
"Yb"
] | 10 | A3B2 | S3Yb2 | Yb4 S6 | 2 | [
1,
1,
1
] | 3 | [
[
7.81501997,
0,
0
],
[
0,
9.53917759,
0
],
[
0,
0,
18.09279687
]
] | agm2000030539 | [
[
5.863359012100961,
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[
1.9516609578990385,
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[
5.859170942899039,
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[
0,
5.8907385440727... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}] | [
"S",
"S",
"S",
"S",
"S",
"S",
"Yb",
"Yb",
"Yb",
"Yb"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.64415497,
0,
0
],
[
0,
0.7117682,
0
],
[
0,
0,
-0.31782058
]
] | -35.71893 | [
0.006,
0.006,
0.006,
0.006,
-0.003,
-0.003,
0.198,
0.198,
0.198,
0.198
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[
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[
0,
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0
],
[
0,
0.00385359,
-0.02702451
],
... | 0.826016 | 24.746319 | pbe | true | e93ca7595ea3f23594281b57d4ae9202_38_Yb4S6 |
[
"Bi",
"Ga",
"O"
] | 20 | A3BC | BiGaO3 | Ga4 Bi4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
5.19387247,
0,
0
],
[
0,
5.50246455,
0
],
[
0,
0,
10.11695949
]
] | agm003225972 | [
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2.596936235,
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2.596936235,
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2.596936235,
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],
[
0,
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9.013172905546325
]... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
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"Ga",
"Bi",
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"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.7780952,
0,
0
],
[
0,
0.82293403,
0
],
[
0,
0,
0.700525
]
] | -118.034058 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
0,
0,
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[
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[
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[
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[
0,
0,
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[
0,
0,
0.00155199
],
[
0.... | 0.000001 | 0 | pbe | true | 8b13fba64a19536fde31ffea13481bb2_54_Ga4Bi4O12 |
[
"S",
"Si",
"Y",
"Zn"
] | 23 | A14B6C2D | S14Si2Y6Zn | Y6 Zn1 Si2 S14 | 4 | [
1,
1,
1
] | 3 | [
[
9.88283536,
9e-8,
0
],
[
-4.94141867,
8.55878592,
0
],
[
0,
0,
5.68741063
]
] | agm003229476 | [
[
2.5413052871559323,
0.9061327296664341,
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[
4.455488408718482,
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[
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4.248749683494629
],
[
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4.801768019059555,
1.3903527062293197
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[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
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"Y",
"Y",
"Y",
"Y",
"Zn",
"Si",
"Si",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.6086956521739131,
0.08695652173913043,
0.2608695652173913,
0.043478260869565216
] | [
[
0.18223166,
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0
],
[
-2.1e-7,
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0
],
[
0,
0,
0.22499654
]
] | -145.175613 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0.00108516,
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0.00071689
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[
0.00060026,
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0.00071689
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[
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0.00071689
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[
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0.00088199
],
[
-0.00038614,
0.00281012,
0.00088199
],
[
0.00262671,
-0.0010706... | 0 | 0 | pbe | true | 8f288325098771240789b10f95f9dd5b_143_Y6Zn1Si2S14 |
[
"Bi",
"Ga",
"Tc"
] | 8 | A2BC | BiGa2Tc | Ga4 Tc2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.39009767,
0,
0
],
[
0,
4.39009767,
0
],
[
2.19504883,
2.19504883,
8.97965997
]
] | agm002831384 | [
[
0,
0,
0
],
[
4.390097667500001,
2.1950488325000004,
4.489829985
],
[
2.8800773035240583,
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2.2449149925
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[
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3.2925732512500003,
2.2449149925
],
[
3.29257324875,
3.705069196475942,
6.7347449775
],
... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Bi",
"Bi",
"Ga",
"Ga",
"Ga",
"Ga",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.2689786,
0,
0
],
[
0,
4.2689786,
0
],
[
0,
0,
3.7674494
]
] | -37.410521 | [
-0.021,
-0.022,
-0.024,
-0.024,
-0.018,
-0.02,
1.162,
1.145
] | [
[
0,
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[
0,
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[
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[
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[
0,
0.02100354,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.482714 | 7.712176 | pbe | true | 8d3292966f33d5a3809cc0e337986966_122_Ga4Tc2Bi2 |
[
"S",
"Sm",
"Th",
"U"
] | 32 | A5BCD | S5SmThU | S20 Sm4 Th4 U4 | 4 | [
1,
1,
1
] | 3 | [
[
0,
0,
-7.45381691
],
[
0,
-8.01012702,
0
],
[
-12.0145213,
0,
0
]
] | mp-1219058 | [
[
-2.181223005896357,
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],
[
-8.188483655896357,
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[
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],
[
-3.8260376441036428,
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-3.5719816904455... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Th",
"Th",
"Th",
"Th",
"U",
"U",
"U",
"U",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2019-01-12 20:07:31 | [
0.625,
0.125,
0.125,
0.125
] | [
[
-2.65974987,
0,
0
],
[
0,
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0
],
[
0,
0,
0.27669283
]
] | -234.078875 | [
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0.04,
0.094,
0.09,
0.092,
0.091,
2.313,
2.279,
2.305,
2.282,
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-0.017,
-0.015,
-0.015,
-0.015,
-0.015,
-0.016,
-0.016,
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-0.017
] | [
[
0.00965986,
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],
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0.00965986,
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],
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[
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[
-0.02154115,
0.0180699,
-0.01517378
],
[
-0.02154115,
-0.0180699... | 9.172 | 7.467934 | pbe | true | 4fc8fd5dc0dfac7fafa9e88f7c6662be_19_Sm4Th4U4S20 |
[
"Bi",
"Ga",
"Th"
] | 4 | A2BC | BiGa2Th | Th1 Ga2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.23216789,
0,
0
],
[
2.61608395,
4.53119031,
0
],
[
2.61608395,
1.51039677,
4.27589566
]
] | agm001987391 | [
[
2.616081305255784,
1.5103952444992623,
1.0697055207474258
],
[
7.848254484744215,
4.531191835500738,
3.206190139252574
],
[
0,
0,
0
],
[
5.232167895,
3.02079354,
2.13794783
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Bi",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.6225332,
0,
0
],
[
0,
1.6225332,
0
],
[
0,
0,
1.4627994
]
] | -17.826977 | [
0,
0,
0,
0
] | [
[
0,
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],
[
0,
0,
0.0032408
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 5.345506 | pbe | true | d26b7a5a99e3b63e7f873eade0192355_225_Th1Ga2Bi1 |
[
"Bi",
"Gd",
"Pm"
] | 4 | A2BC | BiGdPm2 | Pm2 Gd1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.91586165,
0,
0
],
[
0,
4.97133035,
0
],
[
0,
0,
4.97133035
]
] | agm001219678 | [
[
2.457930825,
0,
0
],
[
2.457930825,
2.485665175,
2.485665175
],
[
0,
0,
2.485665175
],
[
0,
2.485665175,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Gd",
"Bi",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.1771839,
0,
0
],
[
0,
1.1078146,
0
],
[
0,
0,
1.1078146
]
] | -29.112908 | [
7.156,
-0.024,
0.041,
0.041
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.501627 | 4.974912 | pbe | true | dda187ea29009c8eac66e500147b9bcb_123_Pm2Gd1Bi1 |
[
"Bi",
"Gd",
"Pu"
] | 3 | ABC | BiGdPu | Bi1 Gd1 Pu1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.718504667,
3.718504667
],
[
3.718504667,
0,
3.718504667
],
[
3.718504667,
3.718504667,
0
]
] | oqmd-6932839 | [
[
1.85925,
1.85925,
1.85925
],
[
5.577759999999999,
5.577759999999999,
5.577759999999999
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Bi",
"Gd",
"Pu"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.05668559,
0,
0
],
[
0,
0.05668559,
0
],
[
0,
0,
0.05668559
]
] | -22.3742 | [
-0.053,
1.03,
5.999
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.8382 | null | pbe | true | 86c508467aa397dcd27f0b73f361e81f_216_Gd1Pu1Bi1 |
[
"Bi",
"Ge",
"H"
] | 5 | A3BC | BiGeH3 | Ge1 Bi1 H3 | 3 | [
1,
1,
1
] | 3 | [
[
4.19563133,
0,
0
],
[
0,
4.19563133,
0
],
[
0,
0,
4.19563133
]
] | agm002491932 | [
[
0,
2.097815665,
0
],
[
0,
0,
2.097815665
],
[
2.097815665,
0,
0
],
[
2.097815665,
2.097815665,
2.097815665
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"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"]}] | [
"H",
"H",
"H",
"Ge",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.105065,
0,
0
],
[
0,
3.105065,
0
],
[
0,
0,
3.105065
]
] | -14.181118 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000366 | 3.865934 | pbe | true | 0044d0364ec4bbb8101d64dc10de0f2a_221_Ge1Bi1H3 |
[
"Bi",
"Ge",
"La"
] | 5 | A3BC | BiGe3La | La1 Ge3 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.40060204,
0,
0
],
[
0,
5.40060204,
0
],
[
0,
0,
5.40060204
]
] | agm002483102 | [
[
0,
2.70030102,
0
],
[
0,
0,
2.70030102
],
[
2.70030102,
0,
0
],
[
0,
0,
0
],
[
2.70030102,
2.70030102,
2.70030102
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"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"]}] | [
"Ge",
"Ge",
"Ge",
"Bi",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
3.771798,
0,
0
],
[
0,
3.771798,
0
],
[
0,
0,
3.771798
]
] | -19.979959 | [
-0.002,
0.002,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 4.942809 | pbe | true | ed34dd4c2eeeb7df6f968243160a7401_221_La1Ge3Bi1 |
[
"Sb",
"Se",
"Sn",
"Te"
] | 10 | A2BCD | SbSe2SnTe | Sn2 Sb2 Te2 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
4.0559318,
0,
0
],
[
0,
7.09921626,
1.86982439
],
[
0,
0.89426111,
11.57424317
]
] | agm004998783 | [
[
1.01398295,
4.037332396806281,
8.354850595111472
],
[
3.04194885,
3.956144973193719,
5.0892169648885295
],
[
1.01398295,
2.7704511031080106,
12.026824851468332
],
[
3.04194885,
5.22302626689199,
1.4172427085316688
],
[
1.01398295,
6.019417516... | [{"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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Sn",
"Sn",
"Sb",
"Sb",
"Te",
"Te",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.6516999,
0,
0
],
[
0,
0.7558358,
-0.09589782
],
[
0,
-0.09589782,
0.7843574
]
] | -38.932444 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00032232,
0.00153666
],
[
0,
0.00032232,
-0.00153666
],
[
0,
0.00307252,
0.00138709
],
[
0,
-0.00307252,
-0.00138709
],
[
0,
0.00090531,
-0.00172763
],
[
0,
-0.00090531,
0.00172763
],
[
0,
-0.00110773,
... | -0.000002 | 3.794479 | pbe | true | dfed02205d1fe939805a3af45c66fc74_11_Sn2Sb2Te2Se4 |
[
"Sb",
"Se",
"Tl",
"Tm"
] | 12 | A3BCD | SbSe3TlTm | Sb1 Se3 Tl1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
1.965938393,
-7.506076607,
0
],
[
1.965938393,
7.506076607,
0
],
[
0,
0,
11.714299851
]
] | oqmd-4963679 | [
[
1.96594,
1.9240899999999972,
2.9285699999999997
],
[
1.9659399999999996,
-1.924089999999997,
8.785719999999994
],
[
1.9659399999999996,
1.9853300000000036,
0.12663000000000002
],
[
1.9659400000000016,
7.273360000000003,
2.9285699999999997
],
[
1.... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Sb",
"Sb",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Tl",
"Tl",
"Tm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
5.65289525,
0,
0
],
[
0,
5.37272401,
0
],
[
0,
0,
7.57238994
]
] | -52.6978 | [
0.001,
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.013763,
0
],
[
0,
-0.013763,
0
],
[
0,
-0.012948,
-0.010931
],
[
0,
0.012465,
0
],
[
0,
-0.012948,
0.010931
],
[
0,
0.012948,
-0.010931
],
[
0,
-0.012465,
0
],
[
0,
0.012948,
0.010931
... | 0.041269 | null | pbe | true | cc194455350f95dd1fba9f3c8a2b6af5_63_Tm2Tl2Sb2Se6 |
[
"Sb",
"Sm",
"Te",
"Tl"
] | 12 | A3BCD | SbSmTe3Tl | Sb1 Sm1 Te3 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
2.246893127,
-7.820098045,
0
],
[
2.246893127,
7.820098045,
0
],
[
0,
0,
11.669229602
]
] | oqmd-7476334 | [
[
2.24689,
-7.134929999999999,
2.91731
],
[
2.24689,
7.134929999999999,
8.751920000000002
],
[
2.24689,
-6.40204120569991e-17,
0
],
[
2.24689,
-6.40204120569991e-17,
5.8346100000000005
],
[
2.2468900000000005,
-5.603090000000001,
0.3723
]... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Sb",
"Sb",
"Sm",
"Sm",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
[
4.52420641,
0,
0
],
[
0,
4.16968269,
0
],
[
0,
0,
4.75445551
]
] | -47.5969 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.044432,
0
],
[
0,
-0.044432,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.030489,
-0.002838
],
[
0,
0.009076,
0
],
[
0,
0.030489,
0.002838
],
[
0,
-0.030489,
-0.002838
],
[
0,
-0.0... | 0.007639 | null | pbe | true | 892c83d5e811b416f9c78a74190288a5_63_Sm2Tl2Sb2Te6 |
[
"Bi",
"Hf",
"Nb"
] | 4 | A2BC | Bi2HfNb | Bi2 Hf1 Nb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.617908351,
3.617908351
],
[
3.617908351,
0,
3.617908351
],
[
3.617908351,
3.617908351,
0
]
] | oqmd-7257829 | [
[
0,
0,
0
],
[
5.42686,
5.42686,
5.42686
],
[
1.80895,
1.80895,
1.80895
],
[
3.6179100000000006,
3.6179100000000006,
3.6179100000000006
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
"Bi",
"Bi",
"Hf",
"Nb"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
16.94510549,
0,
0
],
[
0,
16.94510549,
0
],
[
0,
0,
16.94510549
]
] | -26.4098 | [
-0.023,
-0.009,
0.199,
0.537
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.988075 | null | pbe | true | 38805641b12b6c51952e1815c94b870e_216_Hf1Nb1Bi2 |
[
"Co",
"Hf",
"Sb"
] | 4 | A2BC | Co2HfSb | Hf1 Co2 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.51849093,
0,
0
],
[
0,
4.19730423,
0
],
[
0,
0,
4.19730423
]
] | agm001202355 | [
[
1.759245465,
2.098652115,
2.098652115
],
[
1.759245465,
0,
0
],
[
0,
0,
2.098652115
],
[
0,
2.098652115,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Hf",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.1002344,
0,
0
],
[
0,
1.7930143,
0
],
[
0,
0,
1.7930143
]
] | -29.246749 | [
0.018,
-0.107,
0.648,
0.648
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.130175 | 2.176154 | pbe | true | 14c92ae9979875d3bd01b522e9ebed93_123_Hf1Co2Sb1 |
[
"Co",
"Hf",
"Sc"
] | 3 | ABC | CoHfSc | Co1 Hf1 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.047988,
3.047988
],
[
3.047988,
0,
3.047988
],
[
3.047988,
3.047988,
0
]
] | oqmd-2826523 | [
[
1.5239900000000022,
1.5239900000000022,
1.5239900000000022
],
[
4.571980000000001,
4.571980000000001,
4.571980000000001
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Co",
"Hf",
"Sc"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.13363,
0,
0
],
[
0,
3.13363,
0
],
[
0,
0,
3.13363
]
] | -20.712 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003376 | null | pbe | true | 15dbd16b27d6797fccd3a30a125777d8_216_Hf1Sc1Co1 |
[
"Sc",
"Sm",
"Tb",
"Y"
] | 12 | A2B2CD | Sc2SmTbY2 | Tb2 Sm2 Y4 Sc4 | 4 | [
1,
1,
1
] | 3 | [
[
3.35407485,
0,
0
],
[
0,
6.30437803,
0
],
[
0,
0,
17.43164909
]
] | agm004756571 | [
[
0,
0,
0
],
[
1.677037425,
3.152189015,
8.715824545
],
[
1.677037425,
3.152189015,
0
],
[
0,
0,
8.715824545
],
[
1.677037425,
1.7405356344584293,
5.386030761511709
],
[
0,
4.892724649458429,
3.3297937834882907
],
[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Tb",
"Tb",
"Sm",
"Sm",
"Y",
"Y",
"Y",
"Y",
"Sc",
"Sc",
"Sc",
"Sc"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
1.7737173,
0,
0
],
[
0,
1.8829325,
0
],
[
0,
0,
1.6130338
]
] | -66.632669 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00105596,
-0.00062241
],
[
0,
0.00105596,
0.00062241
],
[
0,
-0.00105596,
0.00062241
],
[
0,
-0.00105596,
-0.00062241
],
[
0,... | -0.000283 | 20.062449 | pbe | true | 2ec2b89c79d131c7566a991c0fd15abc_58_Tb2Sm2Y4Sc4 |
[
"Co",
"F",
"Pb"
] | 5 | A3BC | CoFPb3 | Co1 Pb3 F1 | 3 | [
1,
1,
1
] | 3 | [
[
4.97603128,
0,
0
],
[
0,
4.97603128,
0
],
[
0,
0,
4.97603128
]
] | agm002469393 | [
[
0,
2.48801564,
0
],
[
0,
0,
2.48801564
],
[
2.48801564,
0,
0
],
[
2.48801564,
2.48801564,
2.48801564
],
[
0,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Pb",
"Pb",
"Pb",
"Co",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.17530513,
0,
0
],
[
0,
-0.17530513,
0
],
[
0,
0,
-0.17530513
]
] | -16.256151 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 6.902713 | pbe | true | ae1f23d92f1ff9687041cf1631fd6ff0_221_Co1Pb3F1 |
[
"Co",
"Fe",
"Na"
] | 4 | A2BC | Co2FeNa | Na1 Fe1 Co2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.96580216,
2.96580216
],
[
2.96580216,
0,
2.96580216
],
[
2.96580216,
2.96580216,
0
]
] | agm002709369 | [
[
0,
0,
0
],
[
1.48290108,
1.48290108,
1.48290108
],
[
4.44870324,
4.44870324,
4.44870324
],
[
2.96580216,
2.96580216,
2.96580216
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Co",
"Co",
"Fe"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.00632689,
0,
0
],
[
0,
0.00632689,
0
],
[
0,
0,
0.00632689
]
] | -21.31205 | [
-0.027,
1.541,
1.541,
2.693
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.545706 | 6.661923 | pbe | true | a48d201a02d53e0794dcda26e29ef0ce_225_Na1Fe1Co2 |
[
"Sc",
"Sn",
"Y",
"Zn"
] | 12 | A2B2CD | ScSn2YZn2 | Sc1 Sn2 Y1 Zn2 | 4 | [
1,
1,
1
] | 3 | [
[
4.447529461,
0,
0
],
[
-2.223764731,
3.851673498,
0
],
[
0,
0,
15.425749389
]
] | oqmd-6155228 | [
[
0,
0,
3.856439999999999
],
[
0,
0,
11.569309999999998
],
[
7.362634844480218e-17,
2.56778,
1.80732
],
[
7.362634844480218e-17,
2.56778,
5.905549999999999
],
[
2.22376,
1.28389,
9.520189999999998
],
[
2.22376,
1.28389,
13.6... | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sc",
"Sc",
"Sn",
"Sn",
"Sn",
"Sn",
"Y",
"Y",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.3333333333333333
] | [
[
4.31552912,
0,
0
],
[
0,
4.31552912,
0
],
[
0,
0,
6.34323925
]
] | -53.0926 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0
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[
0,
0,
-0.006842
],
[
0,
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[
0,
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[
0,
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[
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],
[
0,
0,
0
],
[
0,
0,
0.065617
],
[
0,
0,
... | 0.006813 | null | pbe | true | 3b6d3f67c8fb9273c838d1eaf3f5c917_194_Y2Sc2Zn4Sn4 |
[
"Co",
"Fe",
"Rh"
] | 4 | A2BC | CoFeRh2 | Fe1 Co1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
2.69517944,
0,
0
],
[
0,
2.69517944,
0
],
[
0,
0,
7.1094341
]
] | agm003175994 | [
[
0,
0,
3.63422114059689
],
[
0,
0,
7.034480900359202
],
[
1.34758972,
1.34758972,
1.878172717745594
],
[
1.34758972,
1.34758972,
5.226710491298314
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Co",
"Rh",
"Rh",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
12.554543,
0,
0
],
[
0,
12.554543,
0
],
[
0,
0,
11.79533
]
] | -30.092809 | [
1.633,
0.115,
0.203,
2.719
] | [
[
0,
0,
-0.00642485
],
[
0,
0,
0.00558797
],
[
0,
0,
-0.01374301
],
[
0,
0,
0.01457988
]
] | 4.652612 | 6.573676 | pbe | true | 45b9ac4686322b15080d39d6fded5bd6_99_Fe1Co1Rh2 |
[
"Se",
"Si",
"Tl",
"Tm"
] | 12 | A3BCD | Se3SiTlTm | Se3 Si1 Tl1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
1.987982816,
-7.582186734,
0
],
[
1.987982816,
7.582186734,
0
],
[
0,
0,
11.210037575
]
] | oqmd-7489408 | [
[
1.98798,
-1.9733100000000017,
0.12389
],
[
1.98798,
7.355279999999999,
2.80251
],
[
1.98798,
-1.9733100000000017,
5.481129999999999
],
[
1.98798,
1.9733099999999992,
5.728909999999999
],
[
1.98798,
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8.40753
],
[
1.98798,
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Si",
"Si",
"Tl",
"Tl",
"Tm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
2.52487873,
0,
0
],
[
0,
3.59575965,
0
],
[
0,
0,
4.55117618
]
] | -54.9505 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.011872,
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[
0,
0.001413,
0
],
[
0,
0.011872,
0.01561
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[
0,
-0.011872,
-0.01561
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[
0,
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0
],
[
0,
-0.011872,
0.01561
],
[
0,
-0.006613,
0
],
[
0,
0.006613,
0
],
... | -0.001583 | null | pbe | true | 9397f8f8def0e1b150afe75e90600780_63_Tm2Tl2Si2Se6 |
[
"Se",
"Si",
"Tl",
"Zr"
] | 12 | A3BCD | Se3SiTlZr | Se3 Si1 Tl1 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
1.839047767,
-7.62033082,
0
],
[
1.839047767,
7.62033082,
0
],
[
0,
0,
11.043247777
]
] | oqmd-4877893 | [
[
1.8390500000000003,
-1.961770000000004,
0.13385999999999956
],
[
1.83905,
7.52505,
2.760810000000003
],
[
1.8390500000000003,
-1.961770000000004,
5.387769999999997
],
[
1.8390500000000007,
1.961770000000004,
5.655480000000004
],
[
1.8390499999999... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Si",
"Si",
"Tl",
"Tl",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
1.57144002,
0,
0
],
[
0,
6.62019155,
0
],
[
0,
0,
14.4118734
]
] | -60.6958 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.002,
0.001
] | [
[
0,
0.015573,
0.020983
],
[
0,
-0.020686,
0
],
[
0,
0.015573,
-0.020983
],
[
0,
-0.015573,
0.020983
],
[
0,
0.020686,
0
],
[
0,
-0.015573,
-0.020983
],
[
0,
0.016695,
0
],
[
0,
-0.016695,
0
... | 0.003314 | null | pbe | true | aacea3efd099cb80c3f9f565493ae46e_63_Zr2Tl2Si2Se6 |
[
"H",
"In",
"Os"
] | 5 | A3BC | HInOs3 | In1 H1 Os3 | 3 | [
1,
1,
1
] | 3 | [
[
4.94802587,
0,
0
],
[
0,
4.94802587,
0
],
[
0,
0,
4.94802587
]
] | agm002491258 | [
[
2.474012935,
2.474012935,
2.474012935
],
[
0,
2.474012935,
0
],
[
0,
0,
2.474012935
],
[
2.474012935,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"H",
"Os",
"Os",
"Os",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
8.404942,
0,
0
],
[
0,
8.404942,
0
],
[
0,
0,
8.404942
]
] | -21.8025 | [
-0.041,
1.869,
2.194,
1.535,
-0.059
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.984613 | 4.436384 | pbe | true | 0900b7c2a92b1a99727675d5b420cd4e_221_In1H1Os3 |
[
"H",
"K",
"P"
] | 9 | A4B3C2 | H4K3P2 | K3 P2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.1290769,
0.7530025,
-0.26276867
],
[
-1.06310515,
5.27622688,
-1.05723172
],
[
-0.19848372,
0.60649935,
10.21873888
]
] | agm005607127 | [
[
2.440367823957884,
2.7602382823823937,
6.191321835443865
],
[
0,
0,
0
],
[
0.4271171400703663,
3.8754844183882264,
2.7074179745565257
],
[
2.9781003476605994,
1.55643459909495,
3.0791860490137517
],
[
-0.11061644673749912,
5.079293377902551,
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"K",
"K",
"P",
"P",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] | [
[
3.3614085,
0.49071637,
1.1529099
],
[
0.49071634,
3.6627202,
0.78372175
],
[
1.1529099,
0.78372175,
3.3027306
]
] | -29.509097 | [
0,
0.001,
0,
0.001,
0.001,
0,
0,
0,
0
] | [
[
-0.00083808,
0.00372421,
-0.00063473
],
[
0,
0,
0
],
[
0.00083808,
-0.00372421,
0.00063473
],
[
0.02126457,
0.01523793,
-0.0417362
],
[
-0.02126457,
-0.01523793,
0.0417362
],
[
0.01730433,
-0.00509719,
0.03230548
],
[
... | 0.042955 | 1.962077 | pbe | true | f72f14db016b712f458c13f9bccf0394_2_K3P2H4 |
[
"Se",
"Tb",
"Te",
"Tm"
] | 5 | A2BCD | Se2TbTeTm | Tb1 Tm1 Te1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
4.62367955,
0,
0
],
[
0,
4.62367955,
0
],
[
-2.31183978,
-2.31183978,
6.97719296
]
] | agm005015355 | [
[
-2.4497746733002563e-8,
-2.4497746733002563e-8,
1.9247968962085376
],
[
2.3118397483057422,
2.3118397483057422,
4.989893392448768
],
[
2.3118397749876705,
2.3118397749876705,
0.0172054787516416
],
[
2.3118397956021624,
2.060216214549243e-8,
3.51125205348... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tb",
"Tm",
"Te",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.4228743,
0,
0
],
[
0,
0.4228743,
0
],
[
0,
0,
0.41961536
]
] | -25.70889 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00064221
],
[
0,
0,
0.00191516
],
[
0,
0,
0.00156496
],
[
0,
0,
-0.00206117
],
[
0,
0,
-0.00206117
]
] | 0 | 1.059995 | pbe | true | ebe8a6169760bef2c70fe747d21def4e_107_Tb1Tm1Te1Se2 |
[
"Se",
"Te",
"Th",
"Y"
] | 5 | A2BCD | Se2TeThY | Y1 Th1 Te1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
4.69690728,
0,
0
],
[
0,
4.69690728,
0
],
[
-2.34845364,
-2.34845364,
6.91120561
]
] | agm005015242 | [
[
2.3484536399999993,
2.3484536399999993,
5.002771831884142
],
[
-2.6031074343626415e-17,
-2.6031074343626415e-17,
1.7555198983918026
],
[
2.34845364,
2.34845364,
0.1300372362585062
],
[
2.3484536400000002,
7.458706012838547e-17,
3.467048037938384
],
[... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Th",
"Te",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.23273388,
0,
0
],
[
0,
0.23273388,
0
],
[
0,
0,
0.5229128
]
] | -30.490018 | [
0.224,
0.307,
-0.009,
0,
0
] | [
[
0,
0,
-0.00487862
],
[
0,
0,
0.00109888
],
[
0,
0,
0.00043163
],
[
0,
0,
0.00167405
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[
0,
0,
0.00167405
]
] | 0.999236 | 1.071118 | pbe | true | 511effe0580f103188fab75d553bda4a_107_Y1Th1Te1Se2 |
[
"Se",
"Te"
] | 5 | A3B2 | Se2Te3 | Te3 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
5.67558043,
0,
0
],
[
0,
5.97778045,
0
],
[
0,
0,
17.51937245
]
] | agm2000113429 | [
[
0,
5.404619741782363,
7.499999897801324
],
[
0,
4.451607490650167,
10.019372377004952
],
[
2.837790215,
1.939223540660776,
8.759686225
],
[
2.837790215,
4.928113765660776,
8.759686225
],
[
0,
1.939223540660776,
8.759686225
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Te",
"Te",
"Te",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
0.03866006,
0,
0
],
[
0,
0.06458543,
-0.01136286
],
[
0,
-0.01136275,
-0.05963409
]
] | -14.900799 | [
0,
0,
0,
0,
0
] | [
[
0,
0.00180795,
0.00595203
],
[
0,
-0.00180795,
-0.00595203
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000018 | 3.694712 | pbe | true | b3cf496f27ca6300a8c855904f184912_10_Te3Se2 |
[
"Co",
"Ga",
"Pa"
] | 4 | A2BC | CoGaPa2 | Pa2 Ga1 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
4.18732808,
0,
0
],
[
0,
4.27806265,
0
],
[
0,
0,
4.27806265
]
] | agm001243840 | [
[
0,
0,
2.139031325
],
[
0,
2.139031325,
0
],
[
2.09366404,
0,
0
],
[
2.09366404,
2.139031325,
2.139031325
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pa",
"Pa",
"Co",
"Ga"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4268097,
0,
0
],
[
0,
1.8017956,
0
],
[
0,
0,
1.8017956
]
] | -29.902735 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 | 5.767689 | pbe | true | 179df83d208c294d4532d385c271436c_123_Pa2Ga1Co1 |
[
"Co",
"Gd",
"Ge"
] | 9 | A4B3C2 | Co2Gd3Ge4 | Gd3 Co2 Ge4 | 3 | [
1,
1,
1
] | 3 | [
[
4.17264452,
0,
0
],
[
-2.08632176,
5.4061215,
0.00694575
],
[
0,
-2.44437259,
7.70250966
]
] | agm003266689 | [
[
3.7911331002259693e-7,
3.3461408851161094,
2.377820898953454
],
[
2.0863223808866898,
-0.38439197511610956,
5.331634511046546
],
[
0,
0,
0
],
[
0.0000023919379601559167,
1.770828540081676,
4.836684406510553
],
[
2.08632036806204,
1.1909203699... | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"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"]}] | [
"Gd",
"Gd",
"Gd",
"Co",
"Co",
"Ge",
"Ge",
"Ge",
"Ge"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.3333333333333333,
0.4444444444444444
] | [
[
2.9443932,
2.6e-7,
9e-8
],
[
2.6e-7,
2.8036723,
0.01395722
],
[
9e-8,
0.01395773,
3.0292587
]
] | -81.298615 | [
-7.004,
-7.004,
6.997,
0.019,
0.019,
0.008,
0.008,
-0.001,
-0.001
] | [
[
0,
-0.00036689,
0.00138808
],
[
0,
0.00036689,
-0.00138808
],
[
0,
0,
0
],
[
0,
-0.00426053,
-0.00435268
],
[
0,
0.00426053,
0.00435268
],
[
0,
0.00021683,
0.00133056
],
[
0,
-0.00021683,
-0.00133056
],
... | -7.077456 | 6.448448 | pbe | true | f54a132276a0bd04a3793f277c8603a1_12_Gd3Co2Ge4 |
[
"Si",
"Tc",
"Th",
"Ti"
] | 5 | A2BCD | Si2TcThTi | Th1 Ti1 Si2 Tc1 | 4 | [
1,
1,
1
] | 3 | [
[
4.07767402,
0,
0
],
[
0,
4.07767402,
0
],
[
-2.03883702,
-2.03883701,
5.50110059
]
] | agm005017481 | [
[
0,
0,
0
],
[
-4.999999969612645e-9,
2.03883701,
2.750550295
],
[
2.038837007746815,
2.0388370100000004,
1.2394998433099267
],
[
-7.746814716937265e-9,
3.598169329623886e-17,
4.261600746690074
],
[
2.038837005,
0,
2.750550295
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Th",
"Ti",
"Si",
"Si",
"Tc"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.1091008,
0,
0
],
[
0,
3.1091008,
0
],
[
0,
0,
3.0170994
]
] | -40.323663 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00330242
],
[
0,
0,
-0.00330242
],
[
0,
0,
0
]
] | 0.000056 | 2.903812 | pbe | true | 7a2f40ed605b6fc3f83fe8f9feb01cbf_119_Th1Ti1Si2Tc1 |
[
"Ag",
"Os",
"W"
] | 4 | A2BC | Ag2OsW | Ag2 Os1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
2.93683938,
0,
0
],
[
0,
2.93683938,
0
],
[
0,
0,
7.87116905
]
] | agm004355064 | [
[
0,
0,
4.1469960183788785
],
[
0,
0,
7.84110449012
],
[
1.46841969,
1.46841969,
2.022177475357451
],
[
1.46841969,
1.46841969,
5.667644562431979
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Os",
"Ag",
"Ag",
"W"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
8.173438,
0,
0
],
[
0,
8.173438,
0
],
[
0,
0,
8.374656
]
] | -28.289172 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.03176111
],
[
0,
0,
0.00045023
],
[
0,
0,
-0.0009722
],
[
0,
0,
0.03228308
]
] | 0.000004 | 3.463491 | pbe | true | 2d9cef0b78765178b4f51caeb50416be_99_Ag2Os1W1 |
[
"H",
"K",
"Re"
] | 5 | A3BC | HKRe3 | K1 Re3 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.52938857,
0,
0
],
[
0,
4.52938857,
0
],
[
0,
0,
4.52938857
]
] | agm002495404 | [
[
0,
2.264694285,
0
],
[
0,
0,
2.264694285
],
[
2.264694285,
0,
0
],
[
0,
0,
0
],
[
2.264694285,
2.264694285,
2.264694285
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Re",
"Re",
"K",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
5.6225767,
0,
0
],
[
0,
5.6225767,
0
],
[
0,
0,
5.6225767
]
] | -18.514859 | [
-0.286,
-0.366,
-0.228,
-0.03,
0.034
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.956179 | 7.20528 | pbe | true | 965729805f1abe64e8f3a58ec1a42304_221_K1Re3H1 |
[
"Sm",
"Sn",
"Y",
"Zn"
] | 12 | A2B2CD | SmSn2YZn2 | Sm1 Sn2 Y1 Zn2 | 4 | [
1,
1,
1
] | 3 | [
[
4.535177973,
0,
0
],
[
-2.267588987,
3.927579336,
0
],
[
0,
0,
16.044640401
]
] | oqmd-6155029 | [
[
0,
0,
4.01116
],
[
0,
0,
12.03348
],
[
2.26759,
1.30919,
1.81101
],
[
2.26759,
1.30919,
6.21131
],
[
1.738513897498593e-16,
2.61839,
9.83333
],
[
1.738513897498593e-16,
2.61839,
14.23363
],
[
0,
0,
0
],
... | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sm",
"Sm",
"Sn",
"Sn",
"Sn",
"Sn",
"Y",
"Y",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.3333333333333333
] | [
[
2.17357852,
0,
0
],
[
0,
2.17357852,
0
],
[
0,
0,
2.34118453
]
] | -50.8085 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.033988
],
[
0,
0,
0.033988
],
[
0,
0,
-0.033988
],
[
0,
0,
0.033988
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.010131
],
[
0,
0,
... | 0.00025 | null | pbe | true | eec240388ef5ddf5356ea3cdf2d165ce_194_Sm2Y2Zn4Sn4 |
[
"Ac",
"Al",
"U"
] | 3 | ABC | AcAlU | Ac1 Al1 U1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.647098,
3.647098
],
[
3.647098,
0,
3.647098
],
[
3.647098,
3.647098,
0
]
] | oqmd-3401864 | [
[
1.8235500000000036,
1.8235500000000036,
1.8235500000000036
],
[
5.470650000000004,
5.470650000000004,
5.470650000000004
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Ac",
"Al",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-13.33455,
0,
0
],
[
0,
-13.33455,
0
],
[
0,
0,
-13.33455
]
] | -16.2209 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.79336 | null | pbe | true | 6d16adc65b61a312526cdcdd820c1295_216_Ac1U1Al1 |
[
"Ac",
"As",
"Fe"
] | 3 | ABC | AcAsFe | Ac1 As1 Fe1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.512478,
3.512478
],
[
3.512478,
0,
3.512478
],
[
3.512478,
3.512478,
0
]
] | oqmd-3252162 | [
[
0,
0,
0
],
[
1.75624,
1.75624,
1.75624
],
[
5.268719999999999,
5.268719999999999,
5.268719999999999
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Ac",
"As",
"Fe"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
32.79019,
0,
0
],
[
0,
32.79019,
0
],
[
0,
0,
32.79019
]
] | -15.6946 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.22186 | null | pbe | true | 05b2cb43367cfc82ae202d53298cd5f7_216_Ac1Fe1As1 |
[
"H",
"K",
"Re"
] | 10 | A6B3C | H6K3Re | K3 Re1 H6 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.26296261,
4.26296261
],
[
4.26296261,
0,
4.26296261
],
[
4.26296261,
4.26296261,
0
]
] | agm005505477 | [
[
6.394443915,
6.394443915,
6.394443915
],
[
2.131481305,
2.131481305,
2.131481305
],
[
4.26296261,
4.26296261,
4.26296261
],
[
0,
0,
0
],
[
6.747467522066797,
4.26296261,
4.26296261
],
[
4.26296261,
4.26296261,
1.7784576979... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"K",
"Re",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.6,
0.3,
0.1
] | [
[
8.221748,
0,
0
],
[
0,
8.221748,
0
],
[
0,
0,
8.221748
]
] | -36.429669 | [
0.005,
0.005,
-0.007,
1.673,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009,
-0.009
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01123464,
0,
0
],
[
0,
0,
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[
0,
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0
],
[
-0.01123464,
0,
0
],
[
0,
0,
0.01123464
],
[
0... | 2 | 5.786034 | pbe | true | 19b78108357d2fae4e5264683939e0ce_225_K3Re1H6 |
[
"Sn",
"Te",
"Tl",
"Tm"
] | 12 | A3BCD | SnTe3TlTm | Sn1 Te3 Tl1 Tm1 | 4 | [
1,
1,
1
] | 3 | [
[
2.156408238,
-8.017060679,
0
],
[
2.156408238,
8.017060679,
0
],
[
0,
0,
12.352881408
]
] | oqmd-7474427 | [
[
2.15641,
2.0309699999999995,
3.08822
],
[
2.15641,
-2.0309699999999995,
9.26466
],
[
2.1564100000000006,
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0.03498
],
[
2.1564100000000006,
7.996,
3.08822
],
[
2.1564100000000006,
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6.14146
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[
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[
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1
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[
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1
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[
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1,
1
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[
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1,
1
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[
0,
4.37530514,
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[
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[... | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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0.0014641... | 0 | -0.87508 | pbe | true | 7d060ab68347ff6441098fcd7b14b6e9_1_Ca4Al11Si13Ag3O48 |
[
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1
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[
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[
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[... | 0.000008 | 3.057383 | pbe | true | 7e32c5fb0cb5bdedc86f08c21c2277ea_12_Ho5P4Cl1 |
[
"Ag",
"As",
"Fe",
"Na",
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] | 92 | A28B8C5D3E2 | Ag2As8Fe3Na5O28 | Ag4 As16 Fe6 Na10 O56 | 5 | [
1,
1,
1
] | 3 | [
[
5.06940717,
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] | mp-1220973 | [
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... | 2019-01-12 21:44:13 | [
0.043478260869565216,
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[
0.0... | 29.298 | 1.203743 | pbe | true | 33e57e5ac278011d0fdad7bcfc673bad_15_Na10Fe6Ag4As16O56 |
[
"Cl",
"Ho",
"Ru"
] | 4 | A2BC | ClHo2Ru | Ho2 Ru1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.33893913,
0,
0
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[
0,
3.33893913,
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"Ru",
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] | 0.000001 | 1.488758 | pbe | true | 3d40184b4f7fcf00e9343fb3cc8a9f92_123_Ho2Ru1Cl1 |
[
"Ag",
"Ba",
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] | 28 | A8B2C2DE | Ag2BaCuO8V2 | Ba2 V4 Cu2 Ag4 O16 | 5 | [
1,
1,
1
] | 3 | [
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] | agm003235546 | [
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] | 2023-11-16 06:57:59 | [
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... | 2.022608 | 1.012264 | pbe | true | 4d5ac17a0c4b2d662c445ee9ba12b8be_2_Ba2V4Cu2Ag4O16 |
[
"Bi",
"Ir",
"Mg"
] | 10 | A2B2C | BiIr2Mg2 | Mg4 Bi2 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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0
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[
0,
0,
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] | agm002993072 | [
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[
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6.... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Mg",
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"Mg",
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] | 2023-11-16 06:57:59 | [
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[
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[
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0
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[
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[
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0.005... | 0 | 5.512458 | pbe | true | 7062150ecb3b5e87db59e7aca77a8df9_127_Mg4Bi2Ir4 |
[
"Al",
"Ce",
"Ge"
] | 4 | A2BC | AlCeGe2 | Ce1 Al1 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
4.11919033,
0,
0
],
[
0,
4.4306972,
0
],
[
0,
0,
4.4306972
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] | agm001197087 | [
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[
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Ge",
"Ge",
"Al",
"Ce"
] | 2023-11-16 06:57:59 | [
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0.5
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[
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[
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[
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0,
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] | -20.898251 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000092 | 4.197267 | pbe | true | 11c60ab5d644db5347458c15e3654fde_123_Ce1Al1Ge2 |
[
"Bi",
"Ir",
"Tl"
] | 4 | A2BC | BiIrTl2 | Bi1 Ir1 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.621532342,
3.621532342
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[
3.621532342,
0,
3.621532342
],
[
3.621532342,
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0
]
] | oqmd-7274406 | [
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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": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Bi",
"Ir",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
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0.5
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[
0,
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[
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] | -15.6824 | [
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.004312 | null | pbe | true | b54b2a5ae9bfca4d963b07146d9a4847_216_Tl2Bi1Ir1 |
[
"Bi",
"Ir",
"W"
] | 4 | A2BC | BiIr2W | Bi1 Ir2 W1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.2961725,
3.2961725
],
[
3.2961725,
0,
3.2961725
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[
3.2961725,
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0
]
] | agm002749764 | [
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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": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Bi",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0,
0
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[
0,
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0
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[
0,
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]
] | -31.528424 | [
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 5.364929 | pbe | true | b9708db3e35efba843311bc9dd338a90_225_Bi1Ir2W1 |
[
"Ag",
"C",
"Cl",
"N",
"S"
] | 80 | A4B2C2DE | AgC2ClN4S2 | Ag8 C16 Cl8 N32 S16 | 5 | [
1,
1,
1
] | 3 | [
[
5.45418591,
0.00038643,
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[
0.00062645,
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[
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] | mp-1215161 | [
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[
... | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"N",
"N",
"N",
"N",
... | 2019-01-12 16:53:15 | [
0.1,
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0.1,
0.4,
0.2
] | [
[
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[
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] | -451.565715 | [
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0.... | [
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[
0.00956213,
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],
[
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-0.0021363... | 11.044 | -0.159852 | pbe | true | e127b0a3b3bbd694e273cc2692c2c3fa_14_Ag8C16S16N32Cl8 |
[
"Ag",
"C",
"Fe",
"H",
"N"
] | 48 | A8B6C6D3E | Ag3C6FeH6N8 | Ag6 C12 Fe2 H12 N16 | 5 | [
1,
1,
1
] | 3 | [
[
4.73495827,
6.15284616,
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[
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[
0.02459689,
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12.43386358
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] | mp-690706 | [
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"H",
"H",
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"S",
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"S",
"S",
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"N",
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"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
... | 2013-12-03 01:19:17 | [
0.125,
0.25,
0.125,
0.375,
0.125
] | [] | -341.16368 | [
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0... | [] | 0 | 0.482011 | pbe | true | d50ad6daf68ec28b73fdeabb861d43e1_61_Ag8H16S8N8O24 |
[
"Cl",
"Ge",
"Zn"
] | 8 | A2BC | ClGe2Zn | Zn2 Ge4 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.82744419,
0,
0
],
[
0,
5.82744419,
0
],
[
2.91372209,
2.91372209,
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]
] | agm002817033 | [
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1.5698240375
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1.1891088083642336,
4.37058314125,
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[
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4.7094721125
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[
0,
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0
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[
5.... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"Zn",
"Zn",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
1.9670075,
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0
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[
0,
1.9670075,
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[
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2.1845436
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] | -22.222457 | [
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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,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 6.802885 | pbe | true | 505672f395644d3c6e88f636c230a767_122_Zn2Ge4Cl2 |
[
"Sb",
"Ta"
] | 8 | A5B3 | Sb5Ta3 | Ta3 Sb5 | 2 | [
1,
1,
1
] | 3 | [
[
3.79409018,
-4.54108423,
0
],
[
3.79409018,
4.54108423,
0
],
[
0,
0,
5.00502361
]
] | agm005491028 | [
[
3.79409018,
0,
0
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[
3.7940901799999995,
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2.502511805
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[
3.7940901799999995,
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[
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2.270542115,
0
],
[
1.89704509,
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0
],
[
2... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Ta",
"Ta",
"Ta",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.625,
0.375
] | [
[
2.5147374,
0,
0
],
[
0,
1.912179,
0
],
[
0,
0,
2.3423314
]
] | -53.170725 | [
0,
0,
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0,
0,
0,
0,
0
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[
0,
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0
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[
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[
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[
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[
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[
0,
0,
0
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[
0.00233717,
0,
0
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[
-0.00233717,
0,
0
]
] | 0.000041 | 6.96145 | pbe | true | 7e5e1384b9f4c2b0532a3040960bf4ea_65_Ta3Sb5 |
[
"Bi",
"La",
"Na"
] | 5 | A3BC | BiLa3Na | Na1 La3 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
6.23792369,
0,
0
],
[
0,
6.23792369,
0
],
[
0,
0,
6.23792369
]
] | agm002544556 | [
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3.118961845
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[
0,
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[
0,
3.118961845,
0
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[
0,
0,
3.118961845
],
[
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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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Bi",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.54826593,
0,
0
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[
0,
0.54826593,
0
],
[
0,
0,
0.54826593
]
] | -19.382382 | [
0.002,
0.002,
0.094,
0.102,
0.083
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[
0,
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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
]
] | 0.842522 | 10.460058 | pbe | true | 65b084ad9b2602fba9b78b13005f227e_221_Na1La3Bi1 |
[
"Cl",
"H",
"Hg"
] | 6 | A4BC | ClH4Hg | Hg1 H4 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.53801118,
-1.02190108,
-2.36898914
],
[
-3.72103201,
6.10684101,
-2.01985523
],
[
0.53151761,
-0.90612006,
7.35634462
]
] | agm005771071 | [
[
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3.053420505,
-1.009927615
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[
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2.760131240529492,
3.1565815952690848
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[
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[
-0.2041997872446978,
3.3344738602904873,
3.394427848952556
],
[
0.97544... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Hg",
"H",
"H",
"H",
"H",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
3.3836284,
-0.7164253,
0.7897758
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[
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5.3422933,
-0.39619955
],
[
0.7897758,
-0.39619955,
5.65189
]
] | -16.176118 | [
0,
0,
0,
0,
0,
0
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[
0,
0,
0
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[
0.02328258,
0.02922391,
0.00997388
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[
0.02396322,
0.02810146,
0.01147459
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[
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-0.01147459
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[
-0.02328258,
-0.02922391,
-0.00997388
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[
0,
0,
0
]
] | 0 | 0.458995 | pbe | true | 56f4382c41618f45d7d98f3e1d2cc4f2_12_Hg1H4Cl1 |
[
"Cl",
"H",
"Ho"
] | 4 | A2BC | ClHHo2 | Ho2 H1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.54977203,
0,
0
],
[
1.77488602,
3.07419276,
0
],
[
1.77488602,
1.02473092,
6.98661134
]
] | agm001946493 | [
[
0,
0,
0
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[
5.324656277819702,
3.0741917352690797,
5.671141415814904
],
[
1.774887792180298,
1.02473194473092,
1.3154699241850958
],
[
3.549772035,
2.04946184,
3.49330567
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"H",
"Ho",
"Ho",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.0738024,
0,
0
],
[
0,
1.0738024,
0
],
[
0,
0,
1.6676426
]
] | -17.627029 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0.00878537
],
[
0,
0,
-0.00878537
],
[
0,
0,
0
]
] | 0.000002 | 1.493702 | pbe | true | 5d2db4326b610546b1b270aa5572fb73_166_Ho2H1Cl1 |
[
"Nd",
"Sm",
"Th"
] | 12 | A3B2C | Nd2Sm3Th | Nd4 Sm6 Th2 | 3 | [
1,
1,
1
] | 3 | [
[
3.57401608,
0,
0
],
[
0,
16.45285425,
0
],
[
0,
0,
7.08330622
]
] | agm003424090 | [
[
1.78700804,
13.919108772472471,
1.7800881903818366
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[
0,
5.692681647472471,
1.7615649196181633
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[
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10.76017260252753,
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[
0,
0,
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[
1.78700804,
8... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
[
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0,
0
],
[
0,
0.4624853,
0
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[
0,
0,
0.47051346
]
] | -60.684008 | [
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0,
0,
0,
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0,
0,
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[
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[
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[
0,
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[
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[
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[
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0,
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[
0,
0.00423547,
0.00091586
],
[
0,
-0.0042354... | -0.000051 | 16.55027 | pbe | true | 78ded68d78f7947973b148399617a3ee_58_Nd4Sm6Th2 |
[
"Cl",
"H",
"Li"
] | 4 | A2BC | ClHLi2 | Li2 H1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.64444,
0,
0
],
[
-1.82222,
3.15617762,
0
],
[
0,
0,
5.5816
]
] | agm002078671 | [
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2.1041289339254,
5.462488656
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[
1.8222382221999995,
1.0520486860746,
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[
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3.6176024079999998
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[
1.8222382221999995,
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]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Li",
"Li",
"H",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.1044285,
0,
0
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[
0,
1.1044285,
0
],
[
0,
0,
1.1398352
]
] | -13.142329 | [
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0,
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
0.00591773
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[
0,
0,
0.00413546
]
] | -0.000043 | 0 | pbe | true | e0f997cadbc2ad6a5cf6d52859a3989e_156_Li2H1Cl1 |
[
"Sb",
"W"
] | 6 | A2B | Sb2W | Sb4 W2 | 2 | [
1,
1,
1
] | 3 | [
[
1.62115525,
5.01103878,
-0.02296791
],
[
-1.62115525,
5.01103878,
-0.02296791
],
[
0,
1.20079306,
8.3790367
]
] | agm005455456 | [
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3.3804580625229648e-18,
10.755631516058559,
8.251885866873762
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[
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4.525575877724179,
3.3154385186813315
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[
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5.521395350199496
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[
2.8970308188291937e-17,
7.140491084728379,
1.650147619... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
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[
2.7094135,
0,
0
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[
0,
2.524436,
0.01037135
],
[
0,
0.01037133,
2.59633
]
] | -40.196867 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
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0.0009827
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[
0,
0.00024778,
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[
0,
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],
[
0,
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],
[
0,
0.000774,
-0.00197091
],
[
0,
0.00078531,
-0.00050381
]
] | 0.000003 | 3.833473 | pbe | true | 7945ed52ce7f536dec58b767fa8c975e_8_Sb4W2 |
[
"Ag",
"Mg",
"O",
"P",
"Ti"
] | 36 | A12B3CDE | AgMgO12P3Ti | Ag2 Mg2 O24 P6 Ti2 | 5 | [
1,
1,
1
] | 3 | [
[
8.55306355,
-0.28874765,
-0.2013675
],
[
4.27149235,
7.41570165,
-0.20136748
],
[
4.27149232,
2.37378406,
7.02839421
]
] | mp-1043707 | [
[
17.019142672845224,
9.457999559881374,
6.5958540994933985
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[
8.471118562845222,
4.707630529881373,
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[
11.03612877346594,
6.133076329912749,
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[
... | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Mg",
"Mg",
"Ti",
"Ti",
"Ag",
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"P",
"P",
"P",
"P",
"O",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2017-12-04 07:58:12 | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.16666666666666666,
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] | [] | -250.327602 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 1.776612 | pbe | true | 95cbf5904c384f73e714774815010d7c_161_Mg2Ti2Ag2P6O24 |
[
"Sb",
"Y"
] | 5 | A4B | SbY4 | Y4 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
-2.12614501,
2.12614501,
8.94566979
],
[
2.12614501,
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8.94566979
],
[
2.12614501,
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]
] | agm005407938 | [
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],
[
2.12614501,
0,
4.472834895
],
[
-4.343475913004511e-17,
4.343475913004511e-17,
10.528271312376958
],
[
4.343475913004511e-17,
-4.343475913004511e-17,
7.363068267623042
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Y",
"Sb"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
2.2416685,
0,
0
],
[
0,
2.2416685,
0
],
[
0,
0,
2.3071
]
] | -29.364159 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00932536
],
[
0,
0,
0.00932536
],
[
0,
0,
0
]
] | 0.000012 | 5.662353 | pbe | true | 063f4474cfc7c55e4b8ba570f86a39be_139_Y4Sb1 |
[
"Sb",
"Zn"
] | 4 | A3B | SbZn3 | Zn3 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
5.09792445,
0.03217648,
0
],
[
-1.8908032,
4.73441996,
0
],
[
0,
0,
3.19079652
]
] | agm003863739 | [
[
0,
0,
0
],
[
-0.9454016,
2.36720998,
1.59539826
],
[
2.548962225,
0.01608824,
1.59539826
],
[
1.603560625,
2.3832982200000004,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sb",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
3.350863,
-0.3524899,
0
],
[
-0.3524899,
3.0641403,
0
],
[
0,
0,
2.9342363
]
] | -7.202098 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.726355 | pbe | true | fe9f3ba5c357507e4e12f930d8459e4c_65_Zn3Sb1 |
[
"Sb",
"Zr"
] | 2 | AB | SbZr | Sb1 Zr1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
2.926569,
2.926569
],
[
2.926569,
0,
2.926569
],
[
2.926569,
2.926569,
0
]
] | oqmd-3717096 | [
[
0,
0,
0
],
[
2.92657,
2.92657,
2.92657
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Sb",
"Zr"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
5.55912,
0,
0
],
[
0,
5.55912,
0
],
[
0,
0,
5.55912
]
] | -13.7622 | [
0,
0.002
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.004575 | null | pbe | true | 031335ede105b123aed00ec78bec4205_225_Zr1Sb1 |
[
"Pa",
"Pm",
"W"
] | 3 | ABC | PaPmW | Pa1 Pm1 W1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.443729512,
3.443729512
],
[
3.443729512,
0,
3.443729512
],
[
3.443729512,
3.443729512,
0
]
] | oqmd-7045814 | [
[
0,
0,
0
],
[
3.4437300000000004,
3.4437300000000004,
3.4437300000000004
],
[
1.7218599999999995,
1.7218599999999995,
1.7218599999999995
]
] | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Pa",
"Pm",
"W"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.38852411,
0,
0
],
[
0,
3.38852411,
0
],
[
0,
0,
3.38852411
]
] | -25.1471 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.007745 | null | pbe | true | 23107fe27e77186e5bfb287608fac536_216_Pm1Pa1W1 |
[
"Al",
"Cl",
"S"
] | 12 | ABC | AlClS | Al4 S4 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
3.66961298,
0,
0
],
[
0,
5.36115514,
0
],
[
0,
0,
17.42771715
]
] | agm002197527 | [
[
1.83480649,
1.0384773560732141,
12.138493004946607
],
[
0,
3.7190549260732144,
14.003082720053392
],
[
0,
1.6421002139267857,
3.424634429946607
],
[
1.83480649,
4.322677783926785,
5.289224145053392
],
[
1.83480649,
3.035839715672586,
3.37... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"S",
"S",
"S",
"S",
"Al",
"Al",
"Al",
"Al",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-0.24923939,
0,
0
],
[
0,
-0.21854699,
0
],
[
0,
0,
-0.16532907
]
] | -54.219312 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00383013,
0.00494169
],
[
0,
-0.00383013,
-0.00494169
],
[
0,
0.00383013,
0.00494169
],
[
0,
0.00383013,
-0.00494169
],
[
0,
0.00487071,
-0.00365615
],
[
0,
-0.00487071,
-0.00365615
],
[
0,
0.00487071,
... | -0.000026 | 0 | pbe | true | 04a4a34add1444e97b9bfb3a9d60237d_58_Al4S4Cl4 |
[
"Ho",
"Pa",
"Pb"
] | 3 | ABC | HoPaPb | Ho1 Pa1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.01896849,
0,
0
],
[
0,
4.01896849,
0
],
[
-2.00948424,
-2.00948424,
5.20878101
]
] | agm001849968 | [
[
-1.722138687909659e-8,
-1.722138687909659e-8,
2.9934401403838207
],
[
2.0094842462605307,
2.0094842462605307,
1.3131655703607812
],
[
2.0094842292711617,
2.0094842292711617,
4.548311588693378
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pb",
"Pa",
"Ho"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.337521,
0,
0
],
[
0,
3.337521,
0
],
[
0,
0,
3.271598
]
] | -17.399677 | [
-0.004,
0.562,
0.056
] | [
[
0,
0,
0.00394932
],
[
0,
0,
0.00025474
],
[
0,
0,
-0.00420406
]
] | 0.707697 | 5.558463 | pbe | true | 2d79d1e7b20f51375f1d285573a93834_107_Ho1Pa1Pb1 |
[
"Ho",
"W",
"Y"
] | 3 | ABC | HoWY | Ho1 W1 Y1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.480053257,
3.480053257
],
[
3.480053257,
0,
3.480053257
],
[
3.480053257,
3.480053257,
0
]
] | oqmd-4895458 | [
[
1.7400299999999973,
1.7400299999999973,
1.7400299999999973
],
[
5.220080000000002,
5.220080000000002,
5.220080000000002
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ho",
"W",
"Y"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.43905427,
0,
0
],
[
0,
6.43905427,
0
],
[
0,
0,
6.43905427
]
] | -19.5485 | [
-0.077,
1.319,
0.241
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.93779 | null | pbe | true | dfa140355a0b18ae2ca2259e1b4f025e_216_Y1Ho1W1 |
[
"Sc",
"Se"
] | 6 | A2B | Sc2Se | Sc4 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
2.44349373,
-4.23225528,
0
],
[
2.44349373,
4.23225528,
0
],
[
0,
0,
5.66581202
]
] | agm005453561 | [
[
0,
0,
0
],
[
0,
0,
2.83290601
],
[
2.44349373,
1.4107517882150353,
1.416453005
],
[
2.44349373,
-1.4107517882150356,
4.249359015
],
[
2.44349373,
-1.4107517882150356,
1.416453005
],
[
2.44349373,
1.4107517882150353,
4.2493... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Sc",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
3.1223352,
0,
0
],
[
0,
3.1223352,
0
],
[
0,
0,
3.2761662
]
] | -36.213437 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000031 | 5.979197 | pbe | true | b2f7cf11eb9224987905c91dfe17ec94_194_Sc4Se2 |
[
"In",
"Ir",
"Tl"
] | 3 | ABC | InIrTl | In1 Ir1 Tl1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.243525443,
3.243525443
],
[
3.243525443,
0,
3.243525443
],
[
3.243525443,
3.243525443,
0
]
] | oqmd-4845749 | [
[
3.24353,
3.24353,
3.2435300000000034
],
[
1.62176,
1.62176,
1.6217600000000034
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"In",
"Ir",
"Tl"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
8.81015777,
0,
0
],
[
0,
8.81015777,
0
],
[
0,
0,
8.81015777
]
] | -13.6163 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002742 | null | pbe | true | 3c1c787812c8f1ba9f743f328f217849_216_Tl1In1Ir1 |
[
"Sc",
"Sm"
] | 6 | A5B | ScSm5 | Sm5 Sc1 | 2 | [
1,
1,
1
] | 3 | [
[
6.48359597,
0,
0
],
[
-3.24179798,
5.61495892,
0
],
[
0,
0,
5.78775094
]
] | agm005545722 | [
[
0.54036882335712,
0.93594627245696,
0
],
[
-1.08074088351201,
3.74330781831964,
0
],
[
3.7821668083569095,
0.93571044418232,
0
],
[
-1.08059824606734,
1.87165110168036,
2.89387547
],
[
2.1611964954680096,
0,
2.89387547
],
[
2.1611... | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sc"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.8333333333333334
] | [
[
0.8429898,
0,
0
],
[
0,
0.84298986,
0
],
[
0,
0,
0.8565832
]
] | -27.347766 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000091 | 7.488423 | pbe | true | 0191bc741ab23887371231204022c1c6_191_Sm5Sc1 |
[
"Sc",
"Sn"
] | 4 | A3B | Sc3Sn | Sc3 Sn1 | 2 | [
1,
1,
1
] | 3 | [
[
3.30078463,
0,
0
],
[
0,
5.08451805,
0
],
[
0,
0,
5.5444561
]
] | agm001829946 | [
[
0,
0,
5.543905147397343
],
[
1.650392315,
0,
2.740320758591159
],
[
1.650392315,
2.542259025,
4.664421010323577
],
[
0,
2.542259025,
1.8365711985066209
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Sn"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
5.185415,
0,
0
],
[
0,
5.096085,
0
],
[
0,
0,
5.183728
]
] | -24.259207 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00119195
],
[
0,
0,
0.00290952
],
[
0,
0,
-0.00282069
],
[
0,
0,
-0.00128078
]
] | 0.000097 | 5.33677 | pbe | true | e9fa55ae7a7c8537f060fc96a48d6444_25_Sc3Sn1 |
[
"Sc",
"Sr"
] | 6 | A2B | Sc2Sr | Sr2 Sc4 | 2 | [
1,
1,
1
] | 3 | [
[
6.60293183,
0,
0
],
[
3.30146591,
5.7183067,
0
],
[
3.30146591,
1.90610223,
5.39127126
]
] | agm001631029 | [
[
4.95219886625,
4.76525558125,
3.3695445375
],
[
6.60293182625,
1.90610223125,
3.3695445375
],
[
8.25366478125,
4.76525558125,
3.3695445375
],
[
6.60293182625,
3.81220446625,
0.6739089075
],
[
0,
0,
0
],
[
3.3014659125000003,
1... | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sc",
"Sc",
"Sc",
"Sc",
"Sr",
"Sr"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
2.730202,
0,
0
],
[
0,
2.730202,
0
],
[
0,
0,
2.730202
]
] | -26.864447 | [
0.458,
0.458,
0.458,
0.458,
0.062,
0.062
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.957472 | 8.996662 | pbe | true | c3880d9453e651fd9956a06d49907108_227_Sr2Sc4 |
[
"Al",
"Ba",
"Mg",
"O",
"Si"
] | 96 | A30B9C6D2E | Al6BaMg2O30Si9 | Al12 Ba2 Mg4 O60 Si18 | 5 | [
1,
1,
1
] | 3 | [
[
10.23544834,
0.00897411,
0.06222309
],
[
-5.10998143,
8.93693331,
-0.05009481
],
[
0.07198526,
-0.01947003,
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