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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ir",
"Ni",
"Rh"
] | 3 | ABC | IrNiRh | Ni1 Ir1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
4.0738006,
0,
0
],
[
2.0369003,
3.52801481,
0
],
[
2.0369003,
1.17600494,
3.32624426
]
] | agm004237763 | [
[
0,
0,
0
],
[
4.0738006,
2.3520098750000002,
1.66312213
],
[
6.1107009,
3.5280148125000004,
2.4946831950000004
]
] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ni",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-3.5674965,
0,
0
],
[
0,
-3.5674965,
0
],
[
0,
0,
-3.5674965
]
] | -20.158639 | [
-0.001,
-0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001703 | 3.764648 | pbe | true | 309a29205dfd85e0356fcfa1b48fb473_216_Ni1Ir1Rh1 |
[
"La",
"Pt",
"Rb",
"S"
] | 12 | A3BCD | LaPtRbS3 | La1 Pt1 Rb1 S3 | 4 | [
1,
1,
1
] | 3 | [
[
2.058863167,
-7.701894195,
0
],
[
2.058863167,
7.701894195,
0
],
[
0,
0,
10.715175465
]
] | oqmd-9019763 | [
[
0,
0,
0
],
[
0,
0,
5.35759
],
[
2.05886,
0.08598999999999975,
2.67879
],
[
2.0588599999999997,
-0.08598999999999984,
8.03638
],
[
2.0588599999999997,
-3.87963,
2.67879
],
[
2.05886,
3.87963,
8.03638
],
[
2.05886,
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"La",
"La",
"Pt",
"Pt",
"Rb",
"Rb",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
4.42572363,
0,
0
],
[
0,
2.95812645,
0
],
[
0,
0,
2.67984915
]
] | -62.9281 | [
0,
0,
0.007,
0.006,
0,
0,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.038559,
0
],
[
0,
-0.038559,
0
],
[
0,
0.030216,
0
],
[
0,
-0.030216,
0
],
[
0,
0.011928,
0.002453
],
[
0,
-0.078071,
0
],
[
0,
0.011928,
-0.00... | 0.073077 | null | pbe | true | d32d4d1f2d002b7191aad0630df8c640_63_Rb2La2Pt2S6 |
[
"Al",
"Tc",
"Ti"
] | 4 | A2BC | AlTcTi2 | Ti2 Al1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
3.28176812,
0,
0
],
[
0,
4.33867508,
0
],
[
0,
0,
4.33867508
]
] | agm001197821 | [
[
1.64088406,
2.16933754,
2.16933754
],
[
1.64088406,
0,
0
],
[
0,
0,
2.16933754
],
[
0,
2.16933754,
0
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Al",
"Tc",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.4164,
0,
0
],
[
0,
5.8296165,
0
],
[
0,
0,
5.8296165
]
] | -31.874551 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 | 1.210811 | pbe | true | f0f6040e5de252c8f08a4e60ecb29e18_123_Ti2Al1Tc1 |
[
"Be",
"Hf",
"O"
] | 4 | A2BC | Be2HfO | Hf1 Be2 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.91174616,
2.91174616
],
[
2.91174616,
0,
2.91174616
],
[
2.91174616,
2.91174616,
0
]
] | agm002645367 | [
[
1.45587308,
1.45587308,
1.45587308
],
[
4.36761924,
4.36761924,
4.36761924
],
[
2.91174616,
2.91174616,
2.91174616
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Hf",
"O"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.2179083,
0,
0
],
[
0,
0.2179083,
0
],
[
0,
0,
0.2179083
]
] | -19.529898 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.011075 | pbe | true | b7dd342b5e7438f561fb229a270c83fb_225_Hf1Be2O1 |
[
"As",
"Be",
"Tc"
] | 3 | ABC | AsBeTc | Be1 Tc1 As1 | 3 | [
1,
1,
1
] | 3 | [
[
4.46486014,
-0.00173357,
0
],
[
2.29412987,
3.83039778,
0
],
[
-3.3794951,
-1.91433217,
2.20211812
]
] | agm003158808 | [
[
2.234636459416969,
1.2658211688244332,
0
],
[
0.0067750764062238,
0.0038377764308198,
0
],
[
1.1380833741768073,
0.6446730947447474,
2.20211812
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"As",
"Tc"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.3389876,
-0.2088039,
-3e-8
],
[
-0.2088039,
0.58932465,
-2e-8
],
[
-3e-8,
-2e-8,
0.70760256
]
] | -19.59715 | [
0,
0,
0
] | [
[
-0.0008502,
-0.0004816,
0
],
[
-0.00011676,
-0.00006614,
0
],
[
0.00096697,
0.00054774,
0
]
] | 0 | 0.163167 | pbe | true | 3c45e1f70e75e0cb1217f36f22f7973b_107_Be1Tc1As1 |
[
"Be",
"Hg",
"Tc"
] | 4 | A2BC | Be2HgTc | Be2 Tc1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.98754913,
0,
0
],
[
0,
3.98754913,
0
],
[
0,
0,
3.19794515
]
] | agm004062401 | [
[
0,
0,
0
],
[
1.993774565,
1.993774565,
0
],
[
1.993774565,
0,
1.598972575
],
[
0,
1.993774565,
1.598972575
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Hg",
"Tc"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.7448973,
0,
0
],
[
0,
-0.7448973,
0
],
[
0,
0,
0.00837353
]
] | -17.434579 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000394 | 2.549367 | pbe | true | 92dbcdd4f30be11980adfb3091193785_123_Be2Tc1Hg1 |
[
"Ir",
"Ni",
"V"
] | 4 | A2BC | IrNi2V | V1 Ni2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.74734622,
0,
0
],
[
0,
3.62159167,
0
],
[
0,
0,
3.62159167
]
] | agm001230304 | [
[
0,
0,
1.810795835
],
[
0,
1.810795835,
0
],
[
1.87367311,
0,
0
],
[
1.87367311,
1.810795835,
1.810795835
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Ni",
"Ni",
"Ir",
"V"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-3.7674413,
0,
0
],
[
0,
-3.5464864,
0
],
[
0,
0,
-3.5464864
]
] | -30.81803 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000153 | 2.54334 | pbe | true | b46116680e3110facce0f2b3cecf9c48_123_V1Ni2Ir1 |
[
"Cs",
"Zr"
] | 14 | A4B3 | Cs3Zr4 | Cs3 Zr4 | 2 | [
1,
1,
1
] | 3 | [
[
7.3119,
8.444498,
0
],
[
-3.657873,
10.557288,
0
],
[
0,
0,
4.94761
]
] | oqmd-2824093 | [
[
4.065019999999997,
10.878469999999991,
0
],
[
0.07242000000000261,
7.928459999999998,
0
],
[
-0.48523000000000377,
12.862209999999996,
0
],
[
2.920049999999999,
8.25098,
2.4738
],
[
2.3619800000000044,
13.1846,
2.4738
],
[
-1.6299... | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.42857142857142855,
0.5714285714285714
] | [
[
3.53095,
-0.04418,
0
],
[
-0.04418,
3.50421,
0
],
[
0,
0,
1.88814
]
] | -62.1134 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.029677,
0.025846,
0
],
[
0.006522,
-0.038869,
0
],
[
-0.038217,
0.01334,
0
],
[
0.037594,
-0.013364,
0
],
[
-0.005974,
0.039635,
0
],
[
-0.030985,
-0.024767,
0
],
[
0.053873,
-0.009919,
0
],
[
-0.... | -0.00241 | null | pbe | true | bdf457784a2f5c449158c646bec6ba8e_176_Cs6Zr8 |
[
"B",
"Pa",
"Th"
] | 14 | A12BC | B12PaTh | Th1 Pa1 B12 | 3 | [
1,
1,
1
] | 3 | [
[
4.08812804,
0,
0
],
[
0,
4.08812804,
0
],
[
0,
0,
8.1797325
]
] | agm005762277 | [
[
0,
0,
4.08986625
],
[
0,
0,
0
],
[
0.8055078241515145,
2.04406402,
2.0297920311558753
],
[
0.8055078241515145,
2.04406402,
6.149940468844124
],
[
2.04406402,
2.04406402,
3.277532352977475
],
[
2.04406402,
2.04406402,
7.379... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Th",
"Pa",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.8571428571428571,
0.07142857142857142,
0.07142857142857142
] | [
[
-0.57932246,
0,
0
],
[
0,
-0.57932246,
0
],
[
0,
0,
-0.9109643
]
] | -103.119085 | [
-0.001,
0.441,
0.001,
0.001,
0.005,
-0.005,
0.001,
0.001,
-0.005,
0.005,
0.001,
0.001,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00523756,
0,
0.00125238
],
[
0.00523756,
0,
-0.00125238
],
[
0,
0,
-0.002062
],
[
0,
0,
-0.00081208
],
[
0,
0.00523756,
0.00125238
],
[
0,
0.00523756,
-0.00125238... | 0.542526 | 6.255418 | pbe | true | cd01873f0e64ab994f70648f5a11b0be_123_Th1Pa1B12 |
[
"Ge",
"Li",
"Mn"
] | 10 | A2B2C | Ge2LiMn2 | Li2 Mn4 Ge4 | 3 | [
1,
1,
1
] | 3 | [
[
7.32249428,
0,
0
],
[
0,
7.32249428,
0
],
[
0,
0,
2.69588758
]
] | agm002990932 | [
[
1.254831680532476,
4.9160788205324755,
1.34794379
],
[
4.9160788205324755,
6.067662599467524,
1.34794379
],
[
6.067662599467524,
2.406415459467524,
1.34794379
],
[
2.406415459467524,
1.254831680532476,
1.34794379
],
[
2.7545271304384955,
6.41... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"Mn",
"Mn",
"Mn",
"Mn",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
5.210728,
0,
0
],
[
0,
5.210728,
0
],
[
0,
0,
5.7096086
]
] | -59.985596 | [
-0.112,
-0.112,
-0.112,
-0.112,
2.351,
2.351,
2.351,
2.351,
-0.002,
-0.002
] | [
[
0.00507082,
0.00507082,
0
],
[
0.00507082,
-0.00507082,
0
],
[
-0.00507082,
-0.00507082,
0
],
[
-0.00507082,
0.00507082,
0
],
[
0.00097323,
0.00097323,
0
],
[
0.00097323,
-0.00097323,
0
],
[
-0.00097323,
-0.000... | 9.27188 | 4.889788 | pbe | true | 29666db510fba7c3fbe9a272d4ebedd2_127_Li2Mn4Ge4 |
[
"Co",
"Lu",
"Sc"
] | 4 | A2BC | Co2LuSc | Lu1 Sc1 Co2 | 3 | [
1,
1,
1
] | 3 | [
[
3.20982798,
0,
0
],
[
0,
4.49952958,
0
],
[
0,
0,
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] | agm001224411 | [
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[
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] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Sc",
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"Co"
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[
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[
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] | -0.467824 | 2.25928 | pbe | true | 025b4b7db6ba09699624dcfb7154f2e6_123_Lu1Sc1Co2 |
[
"La",
"Ru",
"Si",
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] | 5 | A2BCD | LaRuSi2Ta | La1 Ta1 Si2 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.10474297,
0
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[
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[
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2.... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"La",
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"Si",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
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] | -0 | 3.327793 | pbe | true | 48e61a63f3e575927c34ae41e9ca4974_119_La1Ta1Si2Ru1 |
[
"La",
"S",
"Th",
"U"
] | 32 | A5BCD | LaS5ThU | La4 S20 Th4 U4 | 4 | [
1,
1,
1
] | 3 | [
[
0,
0,
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[
0,
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0
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[
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0,
0
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] | mp-1223001 | [
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[
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"S",
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"S",
"S",
"S",
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] | 2019-01-12 23:27:21 | [
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[
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[
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0.016700... | 9.141 | 8.27172 | pbe | true | 47b5446ba10a908353c77bad80a2a6c6_19_La4Th4U4S20 |
[
"La",
"S",
"Tl",
"Zn"
] | 12 | A3BCD | LaS3TlZn | La1 S3 Tl1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
2.071407,
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0
],
[
2.071407,
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0
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[
0,
0,
11.14594
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] | oqmd-4645430 | [
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[
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[
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[
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6... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"La",
"La",
"S",
"S",
"S",
"S",
"S",
"S",
"Tl",
"Tl",
"Zn",
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] | 2024-11-01 00:00:00 | [
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[
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] | -56.7808 | [
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[
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[
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[
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[
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[
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... | -0.006204 | null | pbe | true | 5c6ac09ba9154d0e5b31058e787fe1b8_63_La2Tl2Zn2S6 |
[
"Ge",
"Mn",
"Ti"
] | 4 | A2BC | GeMn2Ti | Ti1 Mn2 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
3.05561749,
0,
0
],
[
0,
3.05561749,
0
],
[
0,
0,
5.5484496
]
] | agm001809070 | [
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0
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[
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[
0,
0,
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],
[
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2.7742248
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ge",
"Mn",
"Mn",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
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7.3518143,
0
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[
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] | -31.791892 | [
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1.196,
1.196,
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[
0,
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[
0,
0,
0.00350761
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[
0,
0,
0
]
] | 1.844498 | 2.338084 | pbe | true | 714c6456f31b20ef6c8414460ac0c56a_123_Ti1Mn2Ge1 |
[
"Ge",
"Mo",
"Os"
] | 10 | A2B2C | Ge2Mo2Os | Ge4 Mo4 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
6.76910719,
0,
0
],
[
0,
6.76910719,
0
],
[
0,
0,
3.33270274
]
] | agm002980050 | [
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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": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Mo",
"Mo",
"Mo",
"Mo",
"Os",
"Os",
"Ge",
"Ge",
"Ge",
"Ge"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
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[
0,
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0
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[
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3.4214137
]
] | -81.669359 | [
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0.001,
0,
0,
0,
0,
0,
0
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0
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[
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0
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[
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[
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[
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[
0,
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0
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[
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0
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[
0.00601227,
-0.00... | 0 | 9.672009 | pbe | true | 193336f43341d2731b258a8bd9478e4c_127_Ge4Mo4Os2 |
[
"Ge",
"Mo",
"Y"
] | 4 | A2BC | GeMoY2 | Ge1 Mo1 Y2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.47776,
3.47776
],
[
3.47776,
0,
3.47776
],
[
3.47776,
3.47776,
0
]
] | oqmd-2321933 | [
[
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3.47776
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[
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1.73888,
1.73888
],
[
0,
0,
0
],
[
5.21664,
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5.21664
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ge",
"Mo",
"Y",
"Y"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
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[
0,
4.25163,
0
],
[
0,
0,
4.25163
]
] | -27.9001 | [
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1.326,
0.286,
-0.039
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[
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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
]
] | 1.93433 | null | pbe | true | 21307d001b74b3a156a492cbdb3a5f52_216_Y2Ge1Mo1 |
[
"Mg",
"Rh",
"Zn"
] | 3 | ABC | MgRhZn | Mg1 Zn1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
4.25944915,
-0.0308302,
-0.04365723
],
[
-2.10776304,
3.70151208,
0.04365928
],
[
-2.10888868,
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3.48968705
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] | agm003603875 | [
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[
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[
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2.316715814617054
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Mg",
"Zn",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
0.06508232,
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6.064015
]
] | -10.778539 | [
0,
0,
0
] | [
[
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[
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0.0003647,
-0.00195502
],
[
0.00100155,
-0.00058709,
0.00278882
]
] | 0 | 1.048898 | pbe | true | 669a58d72de07491090890feb1ffdb68_216_Mg1Zn1Rh1 |
[
"Ge",
"Nd",
"Y"
] | 10 | A7B2C | Ge7Nd2Y | Ge7 Nd2 Y1 | 3 | [
1,
1,
1
] | 3 | [
[
2.008531549,
-13.087142337,
0
],
[
2.008531549,
13.087142337,
0
],
[
0,
0,
4.17560922
]
] | oqmd-9956470 | [
[
2.00853,
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0
],
[
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0
],
[
2.00853,
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0
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[
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0
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[
2.00853,
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2.0878000000000005
],
[
2.00853,
3.948597124368541e-16,
2.08780000000000... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Nd",
"Nd",
"Y"
] | 2024-11-01 00:00:00 | [
0.7,
0.2,
0.1
] | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
1.11003565
]
] | -53.7782 | [
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0,
0,
-0.001,
0,
0.001,
0.001,
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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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[
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[
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[
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0
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[
0,
-0.108063,
0
... | -0.009338 | null | pbe | true | 40921dd6b21ca8d81a2fa1e064d3b508_65_Nd2Y1Ge7 |
[
"La",
"Se",
"Te",
"Th"
] | 5 | A2BCD | LaSe2TeTh | La1 Th1 Te1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
4.7335272,
0,
0
],
[
0,
4.7335272,
0
],
[
-2.3667636,
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]
] | agm005015312 | [
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[
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[
2.3667636,
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],
[
-6.1384... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"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"]}] | [
"La",
"Th",
"Te",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
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0
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[
0,
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[
0,
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0.47514644
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] | -29.469435 | [
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[
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[
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] | 0.999919 | 1.734486 | pbe | true | 02aac17db138e2c87454c9c398d183dc_107_La1Th1Te1Se2 |
[
"Ge",
"Ni",
"O"
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1,
1,
1
] | 3 | [
[
0,
2.7661739,
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[
2.7661739,
0,
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[
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] | agm002717153 | [
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[
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1,
1,
1
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0,
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] | -0 | 2.784657 | pbe | true | a33758b2507304e0e70b027b0fdeb691_225_Mg1Te1S2 |
[
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"Te",
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] | 12 | A3BCD | LaTbTe3Tl | La1 Tb1 Te3 Tl1 | 4 | [
1,
1,
1
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[
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0
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[
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[
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0.0... | 0.066578 | null | pbe | true | a7170691378422e92b9ec50ced8d67d3_63_La2Tb2Tl2Te6 |
[
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"Y"
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1,
1,
1
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0
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[
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] | 0.054958 | 3.738511 | pbe | true | 5a47c9638d2f842a8cd8ad686ee01663_65_K2Y1Rh1 |
[
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1,
1,
1
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[
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[
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[
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1,
1,
1
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[
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[
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1,
1,
1
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[
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1,
1,
1
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0.049638... | 1.618 | 1.946728 | pbe | true | 81836325b597d16406da9588751028ad_2_Li4Lu2Si2O10 |
[
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1,
1
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-0.04... | 3.893 | 4.853524 | pbe | true | 801d5eacfc09c8166ecc0409ef5ed9de_123_Li1Mg30Mn1O32 |
[
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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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"O",
"O",
"O",
"O",
"O",
"O",
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"O",... | 2018-05-03 17:15:36 | [
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-0.05... | 0.888 | 7.395362 | pbe | true | d7963a02c8b7b7857405ebbd031108ae_123_Li1Mg30Ti1O32 |
[
"Li",
"Mg",
"Pb",
"Sr"
] | 11 | A4B3C2D2 | Li2Mg2Pb4Sr3 | Sr3 Li2 Mg2 Pb4 | 4 | [
1,
1,
1
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[
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1.485... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
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] | 2023-11-16 06:57:59 | [
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... | 0.000002 | 8.440155 | pbe | true | c53dfcf3d4af277241e4ac8f9f3bdfe6_164_Sr3Li2Mg2Pb4 |
[
"Li",
"Mg",
"Pm",
"Si"
] | 5 | A2BCD | LiMgPmSi2 | Li1 Pm1 Mg1 Si2 | 4 | [
1,
1,
1
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[
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0,
0
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[
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[
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[
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... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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[
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] | 0.000364 | 2.965072 | pbe | true | 3949a1577fb4ba7cd3f79c7d6faba1d3_119_Li1Pm1Mg1Si2 |
[
"Li",
"Mg",
"Pr",
"Si"
] | 5 | A2BCD | LiMgPrSi2 | Li1 Pr1 Mg1 Si2 | 4 | [
1,
1,
1
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[
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0,
0
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[
0,
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0
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[
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] | agm005018917 | [
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[
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4.4807606... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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] | 0.000414 | 2.948343 | pbe | true | fb7a30624d5782792b8e2a64f6f37329_119_Li1Pr1Mg1Si2 |
[
"Li",
"Mg",
"Pt",
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1,
1,
1
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0,
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[
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] | mp-571584 | [
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[
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}] | [
"Li",
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0.25,
0.25,
0.25
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0,
0,
0,
0
] | [] | 0 | 7.369599 | pbe | true | 19371facabafccb978bacfbd6e9657d2_216_Li1Mg1Sb1Pt1 |
[
"K",
"Sb",
"Sr"
] | 4 | A2BC | KSbSr2 | K1 Sr2 Sb1 | 3 | [
1,
1,
1
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[
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0,
0
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[
3.0774525,
5.33030409,
0
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[
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] | agm003954023 | [
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"K",
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0.5
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[
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[
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[
0,
0,
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] | 0.000034 | 3.32314 | pbe | true | b534bd1893db885e4e4dd5b2b1cfeb1d_216_K1Sr2Sb1 |
[
"Ge",
"Na",
"Tc"
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1,
1,
1
] | 3 | [
[
3.11325209,
0,
0
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[
1.55662605,
2.6961554,
0
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[
1.55662605,
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] | agm003637884 | [
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"Na",
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[
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[
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[
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[
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[
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] | 0.000007 | 2.699202 | pbe | true | 8a62da2961a7d45280edfb9c0452298e_166_Na1Tc1Ge2 |
[
"Li",
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"Th",
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] | 5 | A2BCD | LiMgThZn2 | Li1 Th1 Mg1 Zn2 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.11060289,
0
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[
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] | agm005022082 | [
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[
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[
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2.4504309721969556e-8,
4.942470... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Li",
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] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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1.23545,
0,
0
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[
0,
1.23545,
0
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[
0,
0,
1.2072662
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] | -14.047323 | [
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[
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[
0,
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0
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[
0,
0,
0.00035727
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[
0,
0,
-0.00035727
]
] | 0.000313 | 3.845049 | pbe | true | 435115363beb5fb353a4e04664250fe2_119_Li1Th1Mg1Zn2 |
[
"Nb",
"Pa",
"Pt"
] | 3 | ABC | NbPaPt | Pa1 Nb1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.76102352,
0,
0
],
[
0,
4.50780173,
0
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[
0,
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3.90387082
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] | agm001260793 | [
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[
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Nb",
"Pa",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
0,
4.6562037,
0
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[
0,
0,
4.6562037
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] | -26.064466 | [
0,
0,
0
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0,
0
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[
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0,
0
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[
0.00134636,
0,
0
]
] | -0.00025 | 5.178588 | pbe | true | d02909bc0f19290f4a9cb0cd9600be1b_187_Pa1Nb1Pt1 |
[
"K",
"Sb",
"Ti"
] | 4 | A2BC | KSbTi2 | K1 Ti2 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.47930815,
3.47930815
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[
3.47930815,
0,
3.47930815
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[
3.47930815,
3.47930815,
0
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] | agm002689784 | [
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[
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1.739654075,
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[
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Sb",
"K",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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0,
0
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[
0,
3.3721454,
0
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[
0,
0,
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] | -18.828692 | [
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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 | 2.183278 | pbe | true | b8c05b1dc7f2dc1e2a857af8be4672f3_225_K1Ti2Sb1 |
[
"Li",
"Mn",
"Na",
"S"
] | 5 | A2BCD | LiMnNaS2 | Na1 Li1 Mn1 S2 | 4 | [
1,
1,
1
] | 3 | [
[
2.03017355,
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0
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[
2.03017355,
3.51636373,
0
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[
0,
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] | agm005409573 | [
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[
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[
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4.9655508... | [{"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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
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[
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[
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1,
1,
1
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[
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1,
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[
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[
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1
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[
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1,
1
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... | 16.005383 | 8.508299 | pbe | true | 8144a1fdf49edfa328d713f7872499d8_58_Li2Mn4Os2O12 |
[
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1
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0.... | 7.899466 | -0.652264 | pbe | true | 3cfc6fa4aecb4431f5228f414fd1d3ae_15_Li2Mn2P4O16 |
[
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1,
1
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[
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[
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[
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[
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"Pm"
] | 3 | ABC | HoPbPm | Pm1 Ho1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.15382051,
0,
0
],
[
0,
4.15382051,
0
],
[
-2.07691026,
-2.07691026,
5.11658578
]
] | agm001843430 | [
[
2.0769102745677843,
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1.2293297797043283
],
[
1.8033799119135866e-8,
1.8033799119135866e-8,
2.7990827425875575
],
[
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] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pb",
"Ho",
"Pm"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
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0
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[
0,
2.199078,
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[
0,
0,
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] | -13.878004 | [
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[
0,
0,
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[
0,
0,
0.00161339
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[
0,
0,
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]
] | 0.807403 | 4.075366 | pbe | true | 7c0f2ea50d5e03e5bd78e6ab2fb7597b_107_Pm1Ho1Pb1 |
[
"Be",
"Ir",
"Pt"
] | 4 | A2BC | Be2IrPt | Be2 Ir1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.97803395,
0,
0
],
[
0,
3.97803395,
0
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[
0,
0,
2.83954626
]
] | agm003187229 | [
[
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[
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0
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[
1.989016975,
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[
0,
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] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Be",
"Be",
"Ir",
"Pt"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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[
0,
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0
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[
0,
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] | -25.201627 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000001 | 1.05192 | pbe | true | a381225738abe3d88e52fcd66faeba20_123_Be2Ir1Pt1 |
[
"Cd",
"In",
"Ir"
] | 4 | A2BC | CdIn2Ir | Cd1 In2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.425260558,
3.425260558
],
[
3.425260558,
0,
3.425260558
],
[
3.425260558,
3.425260558,
0
]
] | oqmd-5611501 | [
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[
0,
0,
0
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[
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],
[
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1.712629999999998
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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"]}] | [
"Cd",
"In",
"In",
"Ir"
] | 2024-11-01 00:00:00 | [
0.25,
0.5,
0.25
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[
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0,
0
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[
0,
10.05214372,
0
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[
0,
0,
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] | -14.1793 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.002573 | null | pbe | true | d9a56416f878c14514ea0c581e0062b7_216_Cd1In2Ir1 |
[
"Ge",
"Na",
"Te"
] | 5 | A2B2C | Ge2NaTe2 | Na1 Ge2 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
5.624146,
0,
0
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[
0,
5.624146,
0
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[
2.812073,
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] | agm002934412 | [
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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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Na",
"Ge",
"Ge",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
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0
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[
0,
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0
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[
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] | -17.753378 | [
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[
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[
0,
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],
[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 1.238927 | pbe | true | 68fa273ddd0b06c5484e8ad74bfd4b37_139_Na1Ge2Te2 |
[
"Li",
"Mn",
"O",
"Sb"
] | 16 | A4B2CD | Li2MnO4Sb | Li4 Mn2 Sb2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
6.40389579,
0.14468316,
0.06358359
],
[
0.14537771,
6.35390024,
0.03179348
],
[
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4.56314206
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] | agm004868598 | [
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[
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[
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]... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
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"Sb",
"O",
"O",
"O",
"O",
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"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
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[
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[
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0.000711... | 9.998613 | -0.006043 | pbe | true | 883575501fa8d301242c0b1f117c5fed_8_Li4Mn2Sb2O8 |
[
"Ho",
"Pm",
"Tm"
] | 3 | ABC | HoPmTm | Pm1 Ho1 Tm1 | 3 | [
1,
1,
1
] | 3 | [
[
3.48056707,
0,
0
],
[
0,
5.6074104,
0
],
[
0,
-2.8037052,
4.85615986
]
] | agm001276436 | [
[
0.577228380703424,
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[
2.3208134075976727,
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] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Ho",
"Pm"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -13.580021 | [
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[
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[
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0,
0
]
] | -0.000155 | 5.312189 | pbe | true | f24e4193a8be0c0e6c8d50ca8c8e9d3f_156_Pm1Ho1Tm1 |
[
"Ho",
"Y",
"Zr"
] | 3 | ABC | HoYZr | Y1 Ho1 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
3.40763506,
0,
0
],
[
0,
3.40763506,
0
],
[
-1.70381753,
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7.3373334
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] | agm001831669 | [
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[
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2.61417522681894
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[
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Ho",
"Zr"
] | 2023-11-16 06:57:59 | [
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[
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] | -19.352171 | [
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[
0,
0,
0.00824454
],
[
0,
0,
-0.00624496
]
] | 0 | 4.563168 | pbe | true | 986c66a1a5957ad3352f260683e9034e_107_Y1Ho1Zr1 |
[
"Cd",
"In",
"K"
] | 4 | A2BC | CdInK2 | K2 Cd1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.27291317,
4.27291317
],
[
4.27291317,
0,
4.27291317
],
[
4.27291317,
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0
]
] | agm002686970 | [
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[
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"Cd",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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[
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] | -5.547359 | [
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[
0,
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0
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[
0,
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0
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[
0,
0,
0
]
] | -0.000416 | 4.969185 | pbe | true | 5d49d62a9d723671af51d51a13224610_225_K2Cd1In1 |
[
"Li",
"Mn",
"O",
"Si"
] | 28 | A16B5C5D2 | Li2Mn5O16Si5 | Li2 Mn5 O16 Si5 | 4 | [
1,
1,
1
] | 3 | [
[
7.06622426,
0.05017544,
-0.01010848
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[
0.07808005,
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[
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] | mp-765986 | [
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[
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[
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... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "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"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-16 11:17:14 | [
0.07142857142857142,
0.17857142857142858,
0.5714285714285714,
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] | [] | -212.663918 | [
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0.003,
0.055
] | [] | 23.672 | 2.078453 | pbe | true | 0ba46f0a0aaa2b65b3becb559b953caf_1_Li2Mn5Si5O16 |
[
"Li",
"Mn",
"O",
"Si"
] | 28 | A4BCD | LiMnO4Si | Li4 Mn4 O16 Si4 | 4 | [
1,
1,
1
] | 3 | [
[
6.01595018,
0,
0.05220587
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[
0,
10.04566962,
0
],
[
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0,
4.82423105
]
] | mp-850949 | [
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[
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[
5.983... | [{"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"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-07-05 06:50:06 | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
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] | [] | -201.195174 | [
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-0.024,
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0.004,
-0.024,
-0.034
] | [] | 15.525 | 2.935748 | pbe | true | b78c056e9b81035077c7541082f5b959_4_Li4Mn4Si4O16 |
[
"Li",
"Mn",
"O",
"Si"
] | 36 | A10B3C3D2 | Li2Mn3O10Si3 | Li4 Mn6 O20 Si6 | 4 | [
1,
1,
1
] | 3 | [
[
0,
4.91814706,
0
],
[
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[
0.66757744,
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] | mp-767709 | [
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