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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Pt",
"Sb",
"Zr"
] | 3 | ABC | PtSbZr | Pt1 Sb1 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.288815915,
3.288815915
],
[
3.288815915,
0,
3.288815915
],
[
3.288815915,
3.288815915,
0
]
] | oqmd-7400075 | [
[
4.93322,
4.93322,
4.93322
],
[
1.6444099999999997,
1.6444099999999997,
1.6444099999999997
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"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"]}] | [
"Pt",
"Sb",
"Zr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
10.05793856,
0,
0
],
[
0,
10.05793856,
0
],
[
0,
0,
10.05793856
]
] | -20.0269 | [
-0.001,
0,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000636 | null | pbe | true | ee1c69a77c6df0bf5d9dabac3062ea00_216_Zr1Sb1Pt1 |
[
"Br",
"Cl",
"N",
"Re",
"Rh"
] | 56 | A6B5CDE | Br6ClN5ReRh | Br24 Cl4 N20 Re4 Rh4 | 5 | [
1,
1,
1
] | 3 | [
[
8.3236258,
0.01620593,
0.08822445
],
[
0.09612863,
11.14008615,
3.06384322
],
[
0.10014976,
-0.29649149,
15.99651937
]
] | mp-1201300 | [
[
2.1323813505712432,
2.1458159332725733,
6.436486446000605
],
[
6.387522839428756,
8.713984656727428,
12.712100593999395
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[
6.329761669191953,
8.69410133515301,
4.658385990469606
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[
2.190142520808047,
2.165699254846992,
14.490201049530395
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"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": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Re",
"Re",
"Re",
"Re",
"Rh",
"Rh",
"Rh",
"Rh",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",... | 2019-01-12 08:22:00 | [
0.42857142857142855,
0.07142857142857142,
0.35714285714285715,
0.07142857142857142,
0.07142857142857142
] | [
[
0.03569598,
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],
[
0.03932679,
1.68578583,
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],
[
-0.00961293,
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1.31496412
]
] | -221.364053 | [
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0.015,
0.015,
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0.009,
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0.031,
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0.03,
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0.03,
0.03,
0.023,
0.023,
0.025,
0.025,
-0.009,
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0.001,
0.001,
1.25... | [
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[
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[
-0.00123151,
0.01943429,
0.05102175
],
[
0.00123151,
-0.0194... | 22.324 | -0.501613 | pbe | true | 2a93d2559fe7381e5ed5aec84d27892d_2_Re4Rh4Br24N20Cl4 |
[
"Co",
"K",
"Na"
] | 8 | A2BC | CoK2Na | K4 Na2 Co2 | 3 | [
1,
1,
1
] | 3 | [
[
9.59610167,
0,
0
],
[
0,
9.59610167,
0
],
[
4.79805083,
4.79805083,
3.53044715
]
] | agm002864639 | [
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0
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[
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1.765223575
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[
2.000905324956558,
7.1970762512499995,
0.8826117875
],
[
7.19707624875,
6.798956157456558,
2.6478... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Na",
"K",
"K",
"K",
"K",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.273907,
0,
0
],
[
0,
4.273907,
0
],
[
0,
0,
0.9814086
]
] | -14.451222 | [
-0.001,
-0.001,
-0.008,
-0.008,
-0.008,
-0.008,
1.94,
1.925
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
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0,
0
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[
0.00166627,
0,
0
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[
0,
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0
],
[
0,
-0.00166627,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.670443 | 24.49293 | pbe | true | 6d55d9394018bcd7083cc05b48ba9762_122_K4Na2Co2 |
[
"Co",
"K",
"Ni"
] | 3 | ABC | CoKNi | K1 Co1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
4.82329004,
0,
0
],
[
-2.41164502,
4.17709171,
0
],
[
0,
0,
2.6773135
]
] | agm004104222 | [
[
0,
0,
2.2435024767321647
],
[
2.4116450441164505,
1.3923638894096941,
0.895427580394405
],
[
-2.4116450294539564e-8,
2.7847278205903057,
2.215696916100295
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Co",
"K",
"Ni"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.761454,
0,
0
],
[
0,
-2.761454,
0
],
[
0,
0,
-3.2041118
]
] | -10.473214 | [
1.838,
-0.018,
0.617
] | [
[
0,
0,
0.00125935
],
[
0,
0,
-0.00305021
],
[
0,
0,
0.00179086
]
] | 2.333278 | 6.055697 | pbe | true | 110726d70f25ffe4a286350122ccb7fa_156_K1Co1Ni1 |
[
"Pu",
"Si",
"U"
] | 3 | ABC | PuSiU | Pu1 Si1 U1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.214152874,
3.214152874
],
[
3.214152874,
0,
3.214152874
],
[
3.214152874,
3.214152874,
0
]
] | oqmd-5037983 | [
[
0,
0,
0
],
[
3.2141499999999987,
3.2141499999999987,
3.2141499999999987
],
[
1.6070799999999985,
1.6070799999999985,
1.6070799999999985
]
] | [{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Pu",
"Si",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.68890716,
0,
0
],
[
0,
0.68890716,
0
],
[
0,
0,
0.68890716
]
] | -29.7014 | [
4.559,
-0.043,
0.504
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.05642 | null | pbe | true | bf98bd2f4f19101e8100b18acfd42fb5_216_Pu1U1Si1 |
[
"Br",
"Fe",
"O",
"P",
"Sb"
] | 136 | A18B7C3D3E3 | Br3Fe7O18P3Sb3 | Br12 Fe28 O72 P12 Sb12 | 5 | [
1,
1,
1
] | 3 | [
[
5.25691024,
0,
0
],
[
0,
15.23995345,
0
],
[
0,
0,
26.22030211
]
] | mp-1197479 | [
[
1.005404848195448,
5.417353263250087,
1.8870570508482438
],
[
3.633859968195448,
2.202623461749913,
11.223094004151756
],
[
4.251505391804552,
13.037329988250088,
24.333245059151757
],
[
1.6230502718045519,
9.822600186749913,
14.997208105848243
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"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": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"... | 2019-01-12 02:26:54 | [
0.08823529411764706,
0.20588235294117646,
0.5294117647058824,
0.08823529411764706,
0.08823529411764706
] | [
[
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0,
0
],
[
0,
-5.13918181,
0
],
[
0,
0,
-5.79519202
]
] | -873.836502 | [
3.786,
3.786,
3.786,
3.786,
3.786,
3.786,
3.786,
3.786,
3.843,
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3.843,
3.843,
3.843,
3.843,
3.843,
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3.841,
3.841,
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4.049,
4.049,
0.028,
0.028,
0.028,
0.028,
0.028,
0.028,
0.028,
0... | [
[
0.011231,
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],
[
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[
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[
-0.011231,
0.00622918,
-0.0066549
],
[
-0.011231,
-0.00622918,
0.006... | 113.188 | 2.590335 | pbe | true | 9751c5603d562350d496e5cc03e2012d_62_Fe28Sb12P12Br12O72 |
[
"Br",
"H",
"O",
"P",
"U"
] | 92 | A10B8C3DE | BrH10O8P3U | Br4 H40 O32 P12 U4 | 5 | [
1,
1,
1
] | 3 | [
[
7.59804059,
0,
0
],
[
0,
10.3772031,
0
],
[
0,
0,
15.10987325
]
] | mp-740732 | [
[
5.3052030551795,
9.640310955142922,
11.3324049375
],
[
2.2928375348205003,
0.7368921448570769,
3.7774683125
],
[
5.3052030551795,
5.925493694857077,
3.7774683125
],
[
2.2928375348205003,
4.451709405142923,
11.3324049375
],
[
2.8458802941671553,
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"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": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"U",
"U",
"U",
"U",
"P",
"P",
"P",
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"P",
"P",
"P",
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"P",
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"P",
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"H",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"... | 2014-01-15 20:42:06 | [
0.043478260869565216,
0.43478260869565216,
0.34782608695652173,
0.13043478260869565,
0.043478260869565216
] | [] | -526.393076 | [
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0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
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-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
0,
0,
0,... | [] | 7.738 | 2.162993 | pbe | true | bd099c2d86b27f224251d238b247066a_57_U4P12H40Br4O32 |
[
"Bi",
"O",
"Tm"
] | 10 | A3BC | BiO3Tm | Tm2 Bi2 O6 | 3 | [
1,
1,
1
] | 3 | [
[
3.87886228,
-1e-8,
-0.99701694
],
[
0.04340839,
6.72139325,
0.16887601
],
[
-0.45219216,
0.52871936,
6.2845607
]
] | agm005748549 | [
[
0.3923439845833845,
0.7074191869998504,
1.5264006518796234
],
[
3.077734525416615,
6.5426934130001495,
3.9300191181203767
],
[
1.1122181215910483,
2.8139590174969946,
4.327053545149163
],
[
2.3578603884089513,
4.436153582503006,
1.129366224850837
],
... | [{"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": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Tm",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.8423226,
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],
[
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0.6762231,
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],
[
-0.04275221,
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0.6869851
]
] | -70.573497 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
0.00026724,
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0.0010397
],
[
0.00027676,
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],
[
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],
[
0.00031021,
0.00235406,
0.00120686
],
[
-0.00031021,
-0.002354... | -0 | 0 | pbe | true | 43aa7eb8103afb26eacbec45b535f382_12_Tm2Bi2O6 |
[
"Bi",
"O",
"V"
] | 20 | A3BC | BiO3V | V4 Bi4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
5.62386016,
-0.00894543,
0.04340288
],
[
2.78902773,
4.88356542,
0.04353989
],
[
2.81085158,
1.62835443,
9.40802127
]
] | agm002172674 | [
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[
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[
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[
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[
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[
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[
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[
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[
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1
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[
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