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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Bi",
"Nb",
"Y"
] | 4 | A2BC | Bi2NbY | Y1 Nb1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.6771778,
3.6771778
],
[
3.6771778,
0,
3.6771778
],
[
3.6771778,
3.6771778,
0
]
] | agm002750561 | [
[
0,
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[
3.6771778,
3.6771778,
3.6771778
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[
1.8385889,
1.8385889,
1.8385889
],
[
5.5157667,
5.5157667,
5.5157667
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Nb",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0,
0
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[
0,
2.1525342,
0
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[
0,
0,
2.1525342
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] | -24.705188 | [
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0.004,
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0
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.005903 | 4.925671 | pbe | true | 9fb1c505825404abf4fa34c6eaff8e7d_225_Y1Nb1Bi2 |
[
"Cl",
"I",
"Li"
] | 8 | A2BC | ClILi2 | Li4 I2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.36478314,
0,
0
],
[
-3.9e-7,
6.36158092,
0
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[
0,
0,
17.53513973
]
] | agm2000089280 | [
[
1.5905750130979643,
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4.774207524866778,
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[
1.591816213514613,
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[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Li",
"Li",
"Li",
"Li",
"I",
"I",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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0
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[
0,
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[
0,
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] | -26.070198 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
0,
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[
0,
-0.00230345,
-0.00240744... | -0.000006 | 0 | pbe | true | dfb6b7bfe1eb27f36f8da161bb5718f0_99_Li4I2Cl2 |
[
"Nb",
"Pu",
"Zr"
] | 3 | ABC | NbPuZr | Nb1 Pu1 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.220231668,
3.220231668
],
[
3.220231668,
0,
3.220231668
],
[
3.220231668,
3.220231668,
0
]
] | oqmd-6932262 | [
[
3.22023,
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3.22023
],
[
1.6101200000000002,
1.6101200000000002,
1.6101200000000002
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Nb",
"Pu",
"Zr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
91.24598821,
0,
0
],
[
0,
91.24598821,
0
],
[
0,
0,
91.24598821
]
] | -29.5085 | [
0.205,
5.269,
0.422
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.04817 | null | pbe | true | ab30ef7dbabc724917b7f94090a33c89_216_Pu1Zr1Nb1 |
[
"Cr",
"Cu",
"Li",
"Mn",
"O"
] | 28 | A16B4C3D3E2 | Cr2Cu3Li4Mn3O16 | Cr2 Cu3 Li4 Mn3 O16 | 5 | [
1,
1,
1
] | 3 | [
[
5.87274991,
0.04126507,
0.06959818
],
[
-2.90079989,
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[
0.11173137,
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]
] | mp-867667 | [
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[
0.1219024395692293,
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4.626577530073479
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[
3.020380341984616,
1.7431630265479938,
3.789951552257236
],
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
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"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Cr",
"Cr",
"Cu",
"Cu",
"Cu",
"O",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-10-23 22:39:14 | [
0.07142857142857142,
0.10714285714285714,
0.14285714285714285,
0.10714285714285714,
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] | [] | -174.711309 | [
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-0.245,
-0.214,
-0.229,
-0.136,
-0.227
] | [] | 10.141 | 2.410244 | pbe | true | 99d8e44967dbc9d57c699335bc5021db_8_Li4Mn3Cr2Cu3O16 |
[
"Cr",
"Cu",
"Li",
"Nb",
"O"
] | 28 | A16B4C3D3E2 | Cr3Cu3Li4Nb2O16 | Cr3 Cu3 Li4 Nb2 O16 | 5 | [
1,
1,
1
] | 3 | [
[
5.99353691,
0.08558298,
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[
-2.92253849,
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],
[
0.28750418,
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] | mp-775290 | [
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3.34980125281932,
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[
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4.064379243346818
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[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
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"Nb",
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"Cr",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-20 20:01:54 | [
0.10714285714285714,
0.10714285714285714,
0.14285714285714285,
0.07142857142857142,
0.5714285714285714
] | [] | -190.656549 | [
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-0.229,
-0.173,
-0.02,
-0.032,
-0.019
] | [] | 6.957 | 2.49146 | pbe | true | c2b803f3b8973363231db998743e05db_1_Li4Nb2Cr3Cu3O16 |
[
"Bi",
"Nd",
"Zr"
] | 4 | A2BC | Bi2NdZr | Nd1 Zr1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.40021945,
0,
0
],
[
2.20010972,
3.81070183,
0
],
[
2.20010972,
1.27023394,
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]
] | agm003636440 | [
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0,
0,
0
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[
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[
6.600326989319249,
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Nd",
"Zr",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.9910704,
0,
0
],
[
0,
0.9910704,
0
],
[
0,
0,
0.68387735
]
] | -23.331928 | [
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
-0.00631172
],
[
0,
0,
0.00631172
]
] | 0.000072 | 2.350292 | pbe | true | 5aa4a4bf94ee677e42ec0e0894bbcab2_166_Nd1Zr1Bi2 |
[
"Cr",
"Cu",
"O",
"P",
"Zr"
] | 38 | A12B3C2DE | CrCu2O12P3Zr | Cr2 Cu4 O24 P6 Zr2 | 5 | [
1,
1,
1
] | 3 | [
[
7.62088916,
-0.04885367,
4.53629195
],
[
2.56346474,
7.29762977,
4.48930999
],
[
-0.04986368,
-0.09317396,
8.93972781
]
] | mp-726391 | [
[
1.4525378958063977,
1.0387407432869908,
2.529599898006831
],
[
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[
3.646464322720148,
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],
[
6.480084481224502,
4.613043859494999,
11.541029822210234
],
[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"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": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
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"Cr",
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"P",
"P",
"P",
"P",
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"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-01-19 07:43:56 | [
0.05263157894736842,
0.10526315789473684,
0.631578947368421,
0.15789473684210525,
0.05263157894736842
] | [] | -278.672949 | [
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0,
-0.014,
-0.002,
-0.013,
0.001,
-0.014,
-0.002,
0.002... | [] | 5.778 | 3.195417 | pbe | true | f4c2eb53ee1de86e877ca6fbfbc36ed4_1_Zr2Cr2Cu4P6O24 |
[
"Cr",
"Cu",
"O",
"S",
"Sr"
] | 16 | A3B2CDE | CrCuO3SSr2 | Cr2 Cu2 O6 S2 Sr4 | 5 | [
1,
1,
1
] | 3 | [
[
3.94474714,
0,
0
],
[
0,
3.94474714,
0
],
[
0,
0,
15.62161931
]
] | mp-505311 | [
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2.958560355,
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0.986186785,
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[
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4.8176741211548... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
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"Sr",
"Sr",
"Cr",
"Cr",
"Cu",
"Cu",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2017-11-28 17:43:56 | [
0.125,
0.125,
0.375,
0.125,
0.25
] | [] | -99.648361 | [
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0.014,
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0.014,
-0.024,
-0.014,
-0.014
] | [] | 5.812 | 4.690785 | pbe | true | ca873718b09be99bc53258eaed366d26_129_Sr4Cr2Cu2S2O6 |
[
"Cl",
"I",
"Rh"
] | 5 | A3BC | Cl3IRh | Rh1 I1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
5.50812625,
0,
0
],
[
0,
5.50812625,
0
],
[
0,
0,
5.50812625
]
] | agm002446097 | [
[
0,
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[
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[
0,
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0
],
[
0,
0,
2.754063125
],
[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Rh",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.11916165,
0,
0
],
[
0,
0.11916165,
0
],
[
0,
0,
0.11916165
]
] | -10.371377 | [
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1.548,
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0.002
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.712319 | 44.72385 | pbe | true | f6df4992bb6c1ef6eace1355f98f27c3_221_Rh1I1Cl3 |
[
"Cr",
"Eu",
"Hf",
"O",
"Sn"
] | 40 | A6BCDE | CrEuHfO6Sn | Cr4 Eu4 Hf4 O24 Sn4 | 5 | [
1,
1,
1
] | 3 | [
[
8.78182393,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
0,
0.00257976,
0.00253666
],
[
0,
0.00108903,
-0.00366279
],
[
0,
-0.00108903,
0.00366279
]
] | 0 | 0.649113 | pbe | true | 66adc505a02e4d21a909f516c1671de8_11_Al2Zn2 |
[
"Br",
"C",
"I"
] | 10 | A3BC | Br3CI | C2 I2 Br6 | 3 | [
1,
1,
1
] | 3 | [
[
6.29323047,
0,
0
],
[
-0.20071449,
6.3272177,
0
],
[
-0.59383727,
-1.00694859,
10.03725426
]
] | agm002044040 | [
[
2.4165840428111,
5.4385328293921,
0.5792499433445999
],
[
5.7402030773119,
5.889047750459,
3.7167952524779997
],
[
4.6129449442142,
4.636550819686501,
5.128535064147
],
[
2.8253301884913,
2.8178746204155,
9.745672023747
],
[
1.2472439064302001,
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"I",
"I",
"C",
"C",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.11198944,
0.01124049,
0.02925679
],
[
0.01124072,
0.15707342,
0.02720959
],
[
0.02925637,
0.02720995,
0.14256914
]
] | -27.94878 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00054779,
0.00218214,
0.00214404
],
[
-0.00137719,
-0.00019103,
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],
[
-0.0011508,
0.00072609,
0.00098269
],
[
0.00189424,
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-0.00325536
],
[
-0.00167053,
-0.0006058,
0.00307267
],
[
0.00307809,
-0.00066... | 0.000016 | -0.450406 | pbe | true | 05008ecf731aee24cfdd4c2b75591305_1_C2I2Br6 |
[
"Br",
"C",
"N"
] | 8 | A2BC | BrCN2 | C2 Br2 N4 | 3 | [
1,
1,
1
] | 3 | [
[
4.68395083,
0,
0
],
[
0,
4.68395083,
0
],
[
2.34197541,
2.34197541,
3.51457312
]
] | agm002807918 | [
[
2.341975415,
2.341975415,
0
],
[
2.3419754125,
4.6839508274999995,
1.75728656
],
[
0,
0,
0
],
[
4.6839508274999995,
2.3419754125,
1.75728656
],
[
1.9056943875911376,
1.17098770625,
0.87864328
],
[
2.778256439908862,
3.51296312... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"C",
"C",
"Br",
"Br",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.89960873,
0,
0
],
[
0,
-0.89960873,
0
],
[
0,
0,
2.2093635
]
] | -40.615694 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01891325,
0,
0
],
[
0.01891325,
0,
0
],
[
0,
0.01891325,
0
],
[
0,
-0.01891325,
0
]
] | 0.000007 | 6.758486 | pbe | true | c5501262c0f4309ae8f6913bb5eddb83_122_C2Br2N4 |
[
"Cs",
"Er",
"F",
"O",
"Si"
] | 144 | A10B4C2DE | Cs2ErFO10Si4 | Cs16 Er8 Si32 O80 F8 | 5 | [
1,
1,
1
] | 3 | [
[
8.93690259,
0,
0
],
[
0,
12.14601604,
0
],
[
0,
0,
22.6664871
]
] | agm005286909 | [
[
2.2342256475,
6.744078442714009,
21.700382940261285
],
[
2.2342256475,
11.47494561728599,
10.367139390261283
],
[
6.7026769425,
5.40193759728599,
0.9661041597387181
],
[
6.7026769425,
0.67107042271401,
12.299347709738718
],
[
2.2342256475,
11... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Er",
"Er",
"Er",
"Er",
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"Er",
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"Er",
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"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si"... | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.5555555555555556,
0.2222222222222222
] | [
[
0.19216746,
0,
0
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[
0,
0.3608276,
0
],
[
0,
0,
0.39396977
]
] | -1,054.81115 | [
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0,
0,
0,
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0,
0,
0... | [
[
0,
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],
[
0,
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],
[
0,
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[
0,
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[
0,
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-0.00395027
],
[
0,
0.00078019,
-0.00395027
],
[
0,
0.00078019,
0.... | -0 | 0 | pbe | true | 1842392539784875d201d740578b28e4_62_Cs16Er8Si32O80F8 |
[
"Al",
"Se"
] | 10 | A3B2 | Al3Se2 | Al6 Se4 | 2 | [
1,
1,
1
] | 3 | [
[
3.75814087,
0,
0
],
[
0,
7.22423937,
0
],
[
0,
0,
20.65733701
]
] | agm2000111907 | [
[
0,
0.3029653827010758,
7.595950293474379
],
[
0,
6.9212136649001845,
13.061399730647937
],
[
0,
3.915086440306556,
13.061387129672362
],
[
0,
3.3090949912936964,
7.595938105645544
],
[
1.879070435,
1.8060598425,
10.655725380064085
],
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
0.03563183,
0,
0
],
[
0,
0.09773245,
0
],
[
0,
0,
-0.03673223
]
] | -36.581266 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00508998,
0.00093253
],
[
0,
0.00508998,
-0.00093253
],
[
0,
-0.00508998,
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],
[
0,
0.00508998,
0.00093253
],
[
0,
0,
0.00418104
],
[
0,
0,
-0.00418104
],
[
0,
0,
0.00023324
],
[
0,
... | 0 | 3.068219 | pbe | true | c7f66e758535c63f0222d129f2408c32_51_Al6Se4 |
[
"As",
"Hf"
] | 8 | AB | AsHf | Hf4 As4 | 2 | [
1,
1,
1
] | 3 | [
[
6.00391901,
0,
0
],
[
0,
6.00391901,
0
],
[
0,
0,
6.00391901
]
] | agm004468549 | [
[
0,
0,
0
],
[
0,
3.001959505,
3.001959505
],
[
3.001959505,
0,
3.001959505
],
[
3.001959505,
3.001959505,
0
],
[
1.5009797525,
1.5009797525,
1.5009797525
],
[
1.5009797525,
4.5029392575,
4.5029392575
],
[
4.50293925... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"As",
"As",
"As",
"As"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
2.266457,
0,
0
],
[
0,
2.266457,
0
],
[
0,
0,
2.266457
]
] | -61.025514 | [
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
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 3.160625 | pbe | true | 7e3d8bb0b057bbfbdd79fc4bbfd15e19_216_Hf4As4 |
[
"As",
"Rh"
] | 5 | A4B | AsRh4 | As1 Rh4 | 2 | [
1,
1,
1
] | 3 | [
[
-2.77953486,
2.77953486,
2.77953486
],
[
2.77953486,
-2.77953486,
2.77953486
],
[
2.77953486,
2.77953486,
-2.77953486
]
] | agm005418251 | [
[
0,
0,
0
],
[
-1.38976743,
1.38976743,
1.38976743
],
[
1.38976743,
1.38976743,
1.38976743
],
[
1.38976743,
-1.38976743,
1.38976743
],
[
1.38976743,
1.38976743,
-1.38976743
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"As",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
10.657711,
0,
0
],
[
0,
10.657711,
0
],
[
0,
0,
10.657711
]
] | -32.351747 | [
0,
0.001,
0.001,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002322 | 8.700833 | pbe | true | 2bb52cea1c4a735df1d2412eeddd2bb5_229_As1Rh4 |
[
"Co",
"Pb",
"Te"
] | 4 | A2BC | Co2PbTe | Co2 Te1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.22890629,
0,
0
],
[
0,
3.2964845,
0.01450694
],
[
0,
5.30642423,
6.92831116
]
] | agm004089726 | [
[
0,
8.091136103957933,
6.523891215325146
],
[
0,
4.813226991042067,
3.8903359346748534
],
[
1.614453145,
2.1507271825,
1.735704525
],
[
1.614453145,
6.4521815475,
5.207113575
]
] | [{"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"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Co",
"Co",
"Pb",
"Te"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.0578303,
0,
0
],
[
0,
4.069509,
0.03123965
],
[
0,
0.03123962,
4.019987
]
] | -19.400694 | [
0.431,
0.431,
-0.012,
-0.007
] | [
[
0,
-0.0023433,
-0.0003433
],
[
0,
0.0023433,
0.0003433
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.803785 | 5.135776 | pbe | true | ede812f812c49af1584439afce111540_10_Co2Te1Pb1 |
[
"Co",
"Pb",
"Tm"
] | 3 | ABC | CoPbTm | Tm1 Co1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.55558873,
0,
0
],
[
2.27779436,
3.94525557,
0
],
[
2.27779436,
1.31508519,
3.71962262
]
] | agm001241154 | [
[
0,
0,
0
],
[
4.555588725,
2.63017038,
1.85981131
],
[
2.2777943625,
1.31508519,
0.929905655
]
] | [{"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"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Pb",
"Tm",
"Co"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.4726593,
0,
0
],
[
0,
3.4726593,
0
],
[
0,
0,
3.4726593
]
] | -15.690206 | [
0.047,
0.094,
0.597
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.816578 | 4.072436 | pbe | true | f43999e51ea55d937b25c6baf93d5441_216_Tm1Co1Pb1 |
[
"Ba",
"Rh"
] | 4 | A3B | Ba3Rh | Ba3 Rh1 | 2 | [
1,
1,
1
] | 3 | [
[
4.53464497,
-0.01541224,
0.06844583
],
[
2.27554363,
3.92239006,
0.06844583
],
[
2.14770977,
1.23213246,
11.15790704
]
] | agm003188747 | [
[
0,
0,
0
],
[
4.478949185,
2.5695551400000003,
5.64739935
],
[
6.712052506547484,
3.850677537433966,
9.596354749894992
],
[
2.2458458634525176,
1.2884327425660345,
1.6984439501050066
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
1.1295346,
-0.01858176,
-0.03317217
],
[
-0.01858176,
1.1512638,
-0.01903074
],
[
-0.03317215,
-0.01903073,
1.118528
]
] | -13.374038 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00024841,
-0.00014251,
0.00142284
],
[
0.00024841,
0.00014251,
-0.00142284
]
] | 0.002661 | 4.525178 | pbe | true | b738493fb721f9e8cdae66b369cb6ad7_12_Ba3Rh1 |
[
"Nb",
"Rb",
"Se"
] | 12 | A3B2C | Nb2RbSe3 | Rb2 Nb4 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
4.44917618,
0,
0
],
[
-2.22458809,
8.10692678,
0
],
[
0,
0,
8.55773974
]
] | agm005881388 | [
[
-0.0000022245880899189856,
3.6141156272534665,
2.139434935
],
[
2.22459031458809,
4.492811152746534,
6.418304805
],
[
0,
0,
0
],
[
0,
0,
4.27886987
],
[
1.615542909679732e-16,
7.737793434372118,
2.139434935
],
[
2.22458809,
0.... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
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[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
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"O",
"O",
"O",
"O",
"O",
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] | 2014-02-23 09:38:13 | [
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] | [] | 12.401 | 3.620627 | pbe | true | 4fc0c54e8f38390f2da0da4dbad5ff6a_8_Li4Fe3Cu3Te2O16 |
[
"Cu",
"Fe",
"Li",
"O",
"Ti"
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1,
1,
1
] | 3 | [
[
5.88523368,
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[
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] | mp-778758 | [
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[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2014-02-23 21:17:37 | [
0.10714285714285714,
0.07142857142857142,
0.14285714285714285,
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] | [] | 5.194 | 2.383279 | pbe | true | e52bd69cb43e644af84eaf3990fb5fdb_8_Li4Ti3Fe2Cu3O16 |
[
"Cu",
"Fe",
"Ni",
"O",
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1,
1,
1
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[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"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"]}] | [
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"O",
"O",
"O",
"O",
"O",
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] | 2014-02-16 11:29:53 | [
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0.007,
0.121... | [] | 18.509 | 1.153504 | pbe | true | 1c626642df809f7e68505bf8e16369b1_146_Fe3Cu1Ni2P6O24 |
[
"As",
"Ho"
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1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
3.883165964,
0
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[
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[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"As",
"As",
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"As",
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[
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[
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[
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[
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0,
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] | -0.00724 | null | pbe | true | 85b34bf4c3722ce4247165f0c02f36c6_129_Ho2As4 |
[
"Br",
"C",
"Se"
] | 4 | A2BC | BrC2Se | C2 Se1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.04095433,
3.04095433
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[
3.04095433,
0,
3.04095433
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[
3.04095433,
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] | agm002652213 | [
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[
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0
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[
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"C",
"Se",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
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[
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] | -11.811184 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 1.951772 | pbe | true | a8c998f24c7ef0d61dff99a5e7a46d9d_225_C2Se1Br1 |
[
"Cl",
"K",
"Rh"
] | 4 | A2BC | Cl2KRh | K1 Rh1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
4.65397604,
0,
0
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[
0,
4.91931846,
0.26227124
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[
0,
0.40252307,
4.65279249
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] | agm003996078 | [
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"K",
"Rh",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0,
0
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[
0,
2.1541913,
0.10603952
],
[
0,
0.10603951,
2.307721
]
] | -15.252039 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
0.00195989,
0.00040818
],
[
0,
-0.00036815,
-0.0031964
],
[
0,
-0.00102879,
0.0028542
]
] | 0 | 3.362102 | pbe | true | ccb59169fd4463d54147df1cbe754a21_6_K1Rh1Cl2 |
[
"Co",
"Rb",
"Se"
] | 4 | A2BC | CoRb2Se | Rb2 Co1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.12607892,
4.12607892
],
[
4.12607892,
0,
4.12607892
],
[
4.12607892,
4.12607892,
0
]
] | agm002664056 | [
[
0,
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[
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4.12607892,
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[
2.06303946,
2.06303946,
2.06303946
],
[
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6.18911838
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Co",
"Se",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0,
0
],
[
0,
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0
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[
0,
0,
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]
] | -11.290136 | [
2.231,
0.18,
0.005,
0.005
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[
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0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | 2.857163 | 4.705079 | pbe | true | 5ec4798c6fa0cdc9a505b41707bc5ec4_225_Rb2Co1Se1 |
[
"Nb",
"Sc",
"Zn"
] | 4 | A2BC | Nb2ScZn | Nb2 Sc1 Zn1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.311716,
3.311716
],
[
3.311716,
0,
3.311716
],
[
3.311716,
3.311716,
0
]
] | oqmd-2359985 | [
[
0,
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0
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[
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[
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1.655860000000002
],
[
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Nb",
"Nb",
"Sc",
"Zn"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
4.54492,
0,
0
],
[
0,
4.54492,
0
],
[
0,
0,
4.54492
]
] | -27.5882 | [
-0.003,
-0.01,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.033242 | null | pbe | true | b175a508843bbf660b5a7bb06b7fdded_216_Sc1Nb2Zn1 |
[
"Cu",
"Ga",
"O",
"Sr",
"Tm"
] | 26 | A7B2C2DE | Cu2GaO7Sr2Tm | Cu4 Ga2 O14 Sr4 Tm2 | 5 | [
1,
1,
1
] | 3 | [
[
0,
0,
-5.38519959
],
[
0,
-5.49413721,
0
],
[
-11.56816755,
2.7470686,
2.69259929
]
] | mp-1208765 | [
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[
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[
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[
-3.4850106547684834,
0.08700647394419714,
-0.043798626... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Sr",
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"Sr",
"Tm",
"Tm",
"Ga",
"Ga",
"Cu",
"Cu",
"Cu",
"Cu",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 11:37:12 | [
0.15384615384615385,
0.07692307692307693,
0.5384615384615384,
0.15384615384615385,
0.07692307692307693
] | [
[
2.87709727,
0,
1.3e-7
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[
0,
2.54635013,
0
],
[
1.3e-7,
0,
3.97023896
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] | -162.893675 | [
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0,
0,
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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,
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[
... | 0 | 3.43793 | pbe | true | e189412f2527c35b4da58d73331af87f_46_Sr4Tm2Ga2Cu4O14 |
[
"Cl",
"K",
"Rh"
] | 5 | A3BC | Cl3KRh | K1 Rh1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
4.89879128,
0,
0
],
[
0,
4.89879128,
0
],
[
0,
0,
4.89879128
]
] | agm001103422 | [
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[
0,
0,
0
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[
0,
2.44939564,
0
],
[
0,
0,
2.44939564
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[
2.44939564,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"K",
"Rh",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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0.2,
0.2
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0,
0
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[
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1.6953745,
0
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[
0,
0,
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] | -18.834532 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000026 | 2.665123 | pbe | true | d5574afe79c645d6070c3d7dde43a6da_221_K1Rh1Cl3 |
[
"Ba",
"Sr"
] | 5 | A4B | Ba4Sr | Ba4 Sr1 | 2 | [
1,
1,
1
] | 3 | [
[
-4.5606401,
4.5606401,
4.5606401
],
[
4.5606401,
-4.5606401,
4.5606401
],
[
4.5606401,
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[
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2.28032005
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[
2.28032005,
2.28032005,
-2.28032005
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[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Sr"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
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0,
0
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[
0,
0.3342027,
0
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[
0,
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] | -7.224962 | [
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0.006
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[
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.090111 | 11.435913 | pbe | true | 4a18d7723be2d45a78409bf7f7bfff7b_229_Ba4Sr1 |
[
"Ba",
"Th"
] | 2 | AB | BaTh | Ba1 Th1 | 2 | [
1,
1,
1
] | 3 | [
[
3.72769966,
0,
0
],
[
-1.86384983,
3.22828261,
0
],
[
0,
0,
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]
] | agm005259186 | [
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],
[
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2.1521884174276087,
1.669206565
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Ba",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.29931387,
0,
0
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[
0,
0.29931387,
0
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[
0,
0,
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] | -8.452822 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000045 | 3.196784 | pbe | true | 71f13a0821bd6b6b966e1d8924c24ed2_187_Ba1Th1 |
[
"Cu",
"H",
"K",
"O",
"P"
] | 40 | A5B2CDE | CuH2KO5P | Cu4 H8 K4 O20 P4 | 5 | [
1,
1,
1
] | 3 | [
[
10.58509847,
0,
-0.53829421
],
[
0,
6.87778745,
0
],
[
0.01431318,
0,
6.80908534
]
] | mp-706287 | [
[
3.3360964164650606,
6.35452462424738,
0.07446241643039735
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[
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2.9156308992473803,
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[... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"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": "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"]}] | [
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"P",
"P",
"H",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2013-12-19 18:13:37 | [
0.1,
0.2,
0.1,
0.5,
0.1
] | [] | -231.283124 | [
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0,
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0,
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0,
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0,
0.032,
0.031,
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0.069,
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0.127,
0.127,
0.071,
0.072,
0.071,
0.072,
0.001,
0.001,
0.001,
0.001
] | [] | 3.404 | 1.202372 | pbe | true | 316e1c9b9013a08f82810e7143ea5710_14_K4Cu4P4H8O20 |