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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cr",
"Fe",
"I",
"O"
] | 5 | A2BCD | CrFeI2O | Cr1 Fe1 I2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.77922832,
0,
0
],
[
0,
5.77922832,
0
],
[
0,
0,
3.69705836
]
] | agm001706893 | [
[
0,
2.88961416,
0
],
[
2.88961416,
0,
0
],
[
0,
0,
0
],
[
2.88961416,
2.88961416,
1.84852918
],
[
0,
0,
1.84852918
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": ... | [
"I",
"I",
"Cr",
"Fe",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.90398836,
0,
0
],
[
0,
0.90398836,
0
],
[
0,
0,
0.52922404
]
] | -22.17929 | [
-0.008,
-0.008,
3.372,
3.589,
-0.271
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.011432 | 2.404764 | pbe | true | d612df208dd96a7df07e818c3e77c961_123_Cr1Fe1I2O1 |
[
"Cr",
"Fe",
"Ir",
"Si"
] | 4 | ABCD | CrFeIrSi | Cr1 Fe1 Si1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
4.12625122,
0,
0
],
[
2.06312561,
3.57343838,
0
],
[
2.06312561,
1.19114613,
3.36907002
]
] | agm001307040 | [
[
2.06312561,
1.1911461275,
0.842267505
],
[
6.1893768300000005,
3.5734383825,
2.526802515
],
[
4.12625122,
2.382292255,
1.68453501
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ir", "attached"... | [
"Cr",
"Si",
"Ir",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.621749,
0,
0
],
[
0,
6.621749,
0
],
[
0,
0,
6.621749
]
] | -33.414967 | [
2.017,
-0.019,
-0.004,
0.96
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.007985 | 5.681802 | pbe | true | 1bf232a9e46bf0e413989ff8b3ad45b7_216_Cr1Fe1Si1Ir1 |
[
"Cr",
"Fe",
"Mn",
"Mo"
] | 4 | ABCD | CrFeMnMo | Mn1 Cr1 Fe1 Mo1 | 4 | [
1,
1,
1
] | 3 | [
[
4.14721295,
0,
0
],
[
2.07360647,
3.59159177,
0
],
[
2.07360647,
1.19719726,
3.38618519
]
] | agm001398817 | [
[
6.2208194175000004,
3.5915917724999997,
2.5396388925
],
[
4.147212945,
2.394394515,
1.693092595
],
[
0,
0,
0
],
[
2.0736064725,
1.1971972575,
0.8465462975
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mo", "attached"... | [
"Cr",
"Mo",
"Mn",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
9.524639,
0,
0
],
[
0,
9.524639,
0
],
[
0,
0,
9.524639
]
] | -37.695072 | [
-0.917,
0.04,
2.385,
1.231
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.734113 | 4.252604 | pbe | true | 3932ec5bd9b832e3308e10948a635380_216_Mn1Cr1Fe1Mo1 |
[
"Cr",
"H",
"K",
"Zn"
] | 9 | A6BCD | CrH6KZn | K1 Zn1 Cr1 H6 | 4 | [
1,
1,
1
] | 3 | [
[
4.74960977,
-0.00002101,
-0.00006323
],
[
2.37482267,
4.11321828,
0.00001314
],
[
0.00006453,
-0.00006112,
5.2653443
]
] | agm005098569 | [
[
4.7495001732845,
0.000013500113703899995,
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],
[
4.749552725598101,
2.7421318573795506,
2.6326784063923037
],
[
2.374624427131607,
1.3710059826409435,
2.6324278350921277
],
[
1.2545995441010944,
2.0177881884022937,
1.516705002182199... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": n... | [
"K",
"Zn",
"Cr",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] | [
[
9.386047,
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0.00005273
],
[
-0.01334609,
9.410522,
0.00003098
],
[
0.00005278,
0.0000309,
9.212497
]
] | -32.408403 | [
0.008,
0.014,
2.631,
-0.019,
-0.019,
-0.019,
-0.019,
-0.019,
-0.019
] | [
[
0.00005177,
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-0.00023937
],
[
-0.00031542,
-0.0002498,
0.000078
],
[
0.00157921,
0.00121009,
0.00322076
],
[
0.00415566,
-0.00255706,
0.00760868
],
[
-0.00017146,
0.0052244,
-0.00851759
],
[
-0.00508358,
-0.0029036... | 2.976174 | 0.495265 | pbe | true | 1e8b77414700936f6eaf1fd7da259f4b_187_K1Zn1Cr1H6 |
[
"Cr",
"Hg",
"Mg",
"Y"
] | 5 | A2BCD | Cr2HgMgY | Y1 Mg1 Cr2 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.1871074,
0,
0
],
[
0,
5.57168197,
0
],
[
0,
0,
5.1871074
]
] | agm001551280 | [
[
0,
0,
0
],
[
0,
0,
2.5935537
],
[
2.5935537,
0,
0
],
[
2.5935537,
2.785840985,
2.5935537
],
[
0,
2.785840985,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mg", "attached"... | [
"Y",
"Cr",
"Cr",
"Mg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.9146847,
0,
0
],
[
0,
2.7836993,
0
],
[
0,
0,
1.9146847
]
] | -20.679067 | [
-0.02,
3.375,
3.87,
-0.02,
0.022
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.001739 | 4.014262 | pbe | true | 08942012ea26cd991569f9180793d598_123_Y1Mg1Cr2Hg1 |
[
"Cr",
"Ho",
"O",
"Ta"
] | 18 | A6BCD | CrHoO6Ta | Ho2 Ta2 Cr2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
4.80164,
0,
0
],
[
0,
4.80164,
0
],
[
0,
0,
9.51286157
]
] | agm005081242 | [
[
2.40082,
2.40082,
4.711721286907157
],
[
0,
0,
9.468152071907157
],
[
2.40082,
2.40082,
7.93306397857165
],
[
0,
0,
3.176633193571649
],
[
2.40082,
2.40082,
1.5835026607526341
],
[
0,
0,
6.339933445752634
],
[
0.85... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ho", "attached"... | [
"Ho",
"Ho",
"Ta",
"Ta",
"Cr",
"Cr",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
[
1.1989485,
0,
0
],
[
0,
1.1989485,
0
],
[
0,
0,
0.5480266
]
] | -154.154171 | [
0.012,
0.012,
0.047,
0.047,
2.28,
2.28,
-0.031,
-0.031,
-0.031,
-0.031,
-0.094,
-0.094,
-0.094,
-0.094,
-0.045,
-0.045,
-0.045,
-0.045
] | [
[
0,
0,
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],
[
0,
0,
-0.00144034
],
[
0,
0,
-0.00005732
],
[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
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],
[
-0.00161641,
0.00161641,
-0.00271937
],
[
0.00161641,
-0... | 3.998648 | 0.048048 | pbe | true | f28f3b56199f68486a1957c15817e053_102_Ho2Ta2Cr2O12 |
[
"Cr",
"In",
"Pd",
"Re"
] | 5 | A2BCD | CrInPd2Re | Cr1 In1 Re1 Pd2 | 4 | [
1,
1,
1
] | 3 | [
[
4.68828842,
0,
0
],
[
0,
4.68828842,
0
],
[
0,
0,
4.73311218
]
] | agm001420448 | [
[
2.34414421,
2.34414421,
2.36655609
],
[
0,
0,
2.36655609
],
[
0,
2.34414421,
0
],
[
2.34414421,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Re", "attached"... | [
"Re",
"Cr",
"Pd",
"Pd",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
6.341774,
0,
0
],
[
0,
6.341774,
0
],
[
0,
0,
6.600902
]
] | -24.456612 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000429 | 8.398058 | pbe | true | 9041ec346c72ecc5ecc75fd89b293c95_123_Cr1In1Re1Pd2 |
[
"Cr",
"Ir",
"O",
"Ti"
] | 5 | A2BCD | CrIrOTi2 | Ti2 Cr1 Ir1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
4.11552736,
0,
0
],
[
0,
3.97299229,
0
],
[
0,
0,
4.11552736
]
] | agm001595165 | [
[
0,
1.986496145,
0
],
[
2.05776368,
1.986496145,
2.05776368
],
[
0,
0,
0
],
[
0,
0,
2.05776368
],
[
2.05776368,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Cr",
"Ir",
"O",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
1.0925242,
0,
0
],
[
0,
-2.692999,
0
],
[
0,
0,
1.0925242
]
] | -42.280716 | [
3.268,
-0.092,
0.001,
-0.359,
-0.126
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.711499 | 3.623858 | pbe | true | 8bad041089574c49878d5b13fabecfae_123_Ti2Cr1Ir1O1 |
[
"Cr",
"K",
"O",
"Rb"
] | 14 | A8B3C2D | Cr2KO8Rb3 | K1 Rb3 Cr2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
6.27080688,
0,
0
],
[
-3.13540344,
5.43067806,
0
],
[
0,
0,
8.13359167
]
] | agm004668473 | [
[
0,
0,
4.066795835
],
[
-3.1354034357717e-8,
3.62045205810226,
5.512619592814781
],
[
3.135403471354035,
1.8102260018977396,
2.6209720771852183
],
[
0,
0,
0
],
[
-3.1354034357717e-8,
3.62045205810226,
1.7865101439255695
],
[
3.1354... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": n... | [
"K",
"Rb",
"Rb",
"Rb",
"Cr",
"Cr",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.07142857142857142,
0.5714285714285714,
0.21428571428571427
] | [
[
0.5712804,
0,
0
],
[
0,
0.5712804,
0
],
[
0,
0,
0.6717217
]
] | -82.134941 | [
0,
0,
0,
0,
-0.039,
-0.039,
0.056,
0.056,
0.028,
0.028,
0.028,
0.028,
0.028,
0.028
] | [
[
0,
0,
0
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[
0,
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0.00295415
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[
0,
0,
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[
0,
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0,
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[
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[
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0,
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[
0,
0,
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],
[
0.00269919,
-0.00... | 0.267584 | 0 | pbe | true | b43c01955db376060b033adce7353d20_164_K1Rb3Cr2O8 |
[
"Cr",
"La",
"Rb",
"Se"
] | 16 | A8B4C3D | CrLa3Rb4Se8 | Rb4 La3 Cr1 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
8.68017082,
0,
0
],
[
0,
9.4152782,
0.51089734
],
[
-4.34008541,
-4.33240062,
6.14064091
]
] | agm004721158 | [
[
4.34008541,
0,
0
],
[
2.170042705,
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3.070320455
],
[
0,
0,
0
],
[
-2.170042705,
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],
[
4.34008541,
4.7076391,
0.25544867
],
[
2.170042705,
2.54143879,
3.325769125
],
[
-2.17004270... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached"... | [
"Rb",
"Rb",
"Rb",
"Rb",
"La",
"La",
"La",
"Cr",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.0625,
0.1875,
0.25,
0.5
] | [
[
0.3010245,
0,
0
],
[
0,
0.30574226,
0.0034376
],
[
0,
0.0034376,
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]
] | -79.964639 | [
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0.043,
0.002,
0.043,
0.043,
0.002,
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] | [
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[
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[
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[
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[
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0
],
[
0,
0,
0
],
[
-0.00241878,
0.00115276,
0.00252179
],
[
0,
0.00356726,
... | -2.957991 | -0.149024 | pbe | true | ea696813288246751a3261b4ecb939f5_166_Rb4La3Cr1Se8 |
[
"Cr",
"Li",
"Mg",
"Pd"
] | 5 | A2BCD | Cr2LiMgPd | Li1 Mg1 Cr2 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.96884516,
0,
0
],
[
0,
4.92340384,
0
],
[
0,
0,
4.96884516
]
] | agm001458529 | [
[
0,
0,
2.48442258
],
[
2.48442258,
0,
0
],
[
0,
2.46170192,
0
],
[
0,
0,
0
],
[
2.48442258,
2.46170192,
2.48442258
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached"... | [
"Cr",
"Cr",
"Mg",
"Pd",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
4.581753,
0,
0
],
[
0,
1.0859594,
0
],
[
0,
0,
4.581753
]
] | -24.499122 | [
3.807,
3.744,
-0.033,
0.19,
0.008
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.707508 | 3.160394 | pbe | true | a95f5a6f3fc088fe80887de0b390110f_123_Li1Mg1Cr2Pd1 |
[
"Cr",
"Li",
"S",
"Se"
] | 4 | ABCD | CrLiSSe | Li1 Cr1 Se1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
3.639245,
0.00122255,
0.00175594
],
[
1.81863252,
3.15246495,
0.00163083
],
[
1.81665426,
1.04547165,
6.56543061
]
] | agm005196469 | [
[
3.5505894593528047,
2.6048210514818075,
0.0476944166656585
],
[
5.367642291351846,
3.6510547333677232,
3.6083512608050374
],
[
5.367825979025083,
1.549371606507814,
5.1061548954655835
],
[
3.5490144200035085,
2.600067912018573,
2.4275332038376156
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": ... | [
"Li",
"Cr",
"Se",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.3531846,
-0.00731301,
-0.03940507
],
[
-0.00731287,
1.2899598,
0.03750654
],
[
-0.03940537,
0.0375065,
1.2252334
]
] | -22.630354 | [
0.003,
2.936,
-0.062,
-0.096
] | [
[
-0.00091278,
-0.00104297,
-0.00416085
],
[
0.00115992,
0.00012554,
0.00031966
],
[
0.00027886,
0.00068784,
-0.00184584
],
[
-0.000526,
0.00022958,
0.00568703
]
] | 2.998179 | -0.046385 | pbe | true | b3480647886815d91bb5c23bb2d0400f_160_Li1Cr1Se1S1 |
[
"Cr",
"Lu",
"Y",
"Zn"
] | 4 | ABCD | CrLuYZn | Y1 Lu1 Zn1 Cr1 | 4 | [
1,
1,
1
] | 3 | [
[
5.00368691,
0,
0
],
[
2.50184345,
4.33331997,
0
],
[
2.50184345,
1.44443999,
4.08549325
]
] | agm001913753 | [
[
0,
0,
0
],
[
2.5018434525,
1.44443999,
1.0213733125
],
[
7.5055303575000005,
4.33331997,
3.0641199375
],
[
5.003686905,
2.88887998,
2.042746625
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Zn", "attached"... | [
"Y",
"Cr",
"Zn",
"Lu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.936216,
0,
0
],
[
0,
1.936216,
0
],
[
0,
0,
1.936216
]
] | -21.866595 | [
-0.059,
3.413,
-0.055,
-0.056
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.49227 | 1.715102 | pbe | true | 6de2a5d6bdfc6631c7ffcebe4cf50bf2_216_Y1Lu1Zn1Cr1 |
[
"Cr",
"Mg",
"Rb",
"Sc"
] | 5 | A2BCD | CrMgRbSc2 | Rb1 Mg1 Sc2 Cr1 | 4 | [
1,
1,
1
] | 3 | [
[
4.98207367,
0,
0
],
[
0,
5.94329494,
0
],
[
0,
0,
4.98207367
]
] | agm001556296 | [
[
0,
0,
2.491036835
],
[
2.491036835,
0,
0
],
[
0,
0,
0
],
[
2.491036835,
2.97164747,
2.491036835
],
[
0,
2.97164747,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Mg", "attached"... | [
"Sc",
"Sc",
"Cr",
"Mg",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
2.4827812,
0,
0
],
[
0,
1.5266902,
0
],
[
0,
0,
2.4827812
]
] | -20.015746 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000432 | 7.46915 | pbe | true | be1d9f6938d840906ddb3083682c404f_123_Rb1Mg1Sc2Cr1 |
[
"Cr",
"Mg",
"Sb",
"Te"
] | 5 | A2BCD | CrMgSbTe2 | Mg1 Cr1 Sb1 Te2 | 4 | [
1,
1,
1
] | 3 | [
[
5.47869675,
0,
0
],
[
0,
5.47869675,
0
],
[
0,
0,
5.29468
]
] | agm001807219 | [
[
0,
0,
2.64734
],
[
0,
0,
0
],
[
0,
2.739348375,
0
],
[
2.739348375,
0,
0
],
[
2.739348375,
2.739348375,
2.64734
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Mg", "attached"... | [
"Sb",
"Mg",
"Te",
"Te",
"Cr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.60565865,
0,
0
],
[
0,
0.60565865,
0
],
[
0,
0,
0.52006376
]
] | -18.313492 | [
-0.093,
0.006,
-0.081,
-0.081,
4.204
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.387425 | 4.536005 | pbe | true | 1c81f1d1711d8bdd31f6a60df84b57a3_123_Mg1Cr1Sb1Te2 |
[
"Cr",
"Mg",
"Sr",
"Tl"
] | 5 | A2BCD | Cr2MgSrTl | Sr1 Mg1 Tl1 Cr2 | 4 | [
1,
1,
1
] | 3 | [
[
5.2151464,
0,
0
],
[
0,
6.06862919,
0
],
[
0,
0,
5.2151464
]
] | agm001504470 | [
[
0,
3.034314595,
0
],
[
2.6075732,
3.034314595,
2.6075732
],
[
0,
0,
0
],
[
0,
0,
2.6075732
],
[
2.6075732,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mg", "attached"... | [
"Sr",
"Tl",
"Mg",
"Cr",
"Cr"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
0.9992501,
0,
0
],
[
0,
4.1043124,
0
],
[
0,
0,
0.9992501
]
] | -19.636245 | [
-0.019,
-0.002,
0.001,
4.058,
3.982
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 9.377403 | 4.371747 | pbe | true | 1e1fc91ccadc5865ba2431b9d3c1b850_123_Sr1Mg1Tl1Cr2 |
[
"Cr",
"Mn",
"O",
"Sn"
] | 24 | A16B3C3D2 | Cr3Mn3O16Sn2 | Mn3 Cr3 Sn2 O16 | 4 | [
1,
1,
1
] | 3 | [
[
5.86299649,
0.00006993,
-0.00117061
],
[
2.94620479,
5.06898463,
-0.00117061
],
[
0.01767832,
0.01017259,
9.48974924
]
] | agm003231066 | [
[
7.316460468378072,
4.210090806248891,
7.449131868507229
],
[
2.944130670942412,
3.3645384782504406,
2.710894484488156
],
[
4.388327024756388,
0.8547575681038335,
2.710894484488156
],
[
4.4026244985238145,
4.216436650423347,
7.4859426118749495
],
[
... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached"... | [
"Mn",
"Mn",
"Mn",
"Cr",
"Cr",
"Cr",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.6666666666666666,
0.08333333333333333
] | [
[
1.4798713,
0.03592918,
0.00324951
],
[
0.03592918,
1.4381068,
0.00186985
],
[
0.00324983,
0.00187004,
1.2150176
]
] | -166.612115 | [
3.251,
3.246,
3.246,
2.274,
2.274,
2.277,
0.03,
0.036,
-0.091,
-0.138,
-0.069,
-0.066,
-0.093,
-0.091,
-0.139,
-0.139,
-0.106,
-0.037,
-0.113,
-0.113,
-0.107,
-0.097,
-0.152,
-0.097
] | [
[
-0.00005191,
-0.00002987,
-0.0020527
],
[
0.00147068,
-0.00044955,
0.0005051
],
[
0.00035034,
0.00149741,
0.0005051
],
[
0.00172675,
0.00117633,
0.00232655
],
[
0.00188472,
0.00090181,
0.00232655
],
[
0.00190199,
0.00109445,
... | 14.999644 | -0.10905 | pbe | true | e3c11d01c1ad5fc49e8fe2e96ed2495e_8_Mn3Cr3Sn2O16 |
[
"Cr",
"Mn",
"Pd",
"Tc"
] | 4 | ABCD | CrMnPdTc | Mn1 Cr1 Tc1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
2.65093854,
0,
0
],
[
0,
2.65093854,
0
],
[
0,
0,
7.43789887
]
] | agm002058417 | [
[
1.32546927,
1.32546927,
4.026412538232783
],
[
0,
0,
2.401141636561456
],
[
1.32546927,
1.32546927,
0.6722668283291138
],
[
0,
0,
5.976153893935058
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Tc", "attached"... | [
"Cr",
"Mn",
"Tc",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.239053,
0,
0
],
[
0,
6.239053,
0
],
[
0,
0,
6.3037567
]
] | -33.973023 | [
0.045,
-0.044,
0.006,
0.001
] | [
[
0,
0,
0.01303876
],
[
0,
0,
-0.00008483
],
[
0,
0,
-0.0169029
],
[
0,
0,
0.00394898
]
] | 0.008331 | 3.831792 | pbe | true | 1c2187f9bb1d72ef44666a1df6f993d4_99_Mn1Cr1Tc1Pd1 |
[
"Cr",
"Mn",
"Tc",
"Zn"
] | 4 | ABCD | CrMnTcZn | Mn1 Zn1 Cr1 Tc1 | 4 | [
1,
1,
1
] | 3 | [
[
4.21048208,
0,
0
],
[
2.10524104,
3.64638444,
0
],
[
2.10524104,
1.21546148,
3.43784422
]
] | agm001370528 | [
[
2.10524104,
1.21546148,
0.859461055
],
[
6.31572312,
3.64638444,
2.578383165
],
[
4.21048208,
2.43092296,
1.71892211
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Tc", "attached"... | [
"Cr",
"Zn",
"Mn",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.7635093,
0,
0
],
[
0,
6.7635093,
0
],
[
0,
0,
6.7635093
]
] | -29.948907 | [
-1.264,
0.019,
2.673,
0.456
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.950666 | 2.791588 | pbe | true | 20dd99221fdbc0c725d39025994c02e7_216_Mn1Zn1Cr1Tc1 |
[
"Cr",
"Mo",
"Os",
"Tc"
] | 4 | ABCD | CrMoOsTc | Cr1 Tc1 Mo1 Os1 | 4 | [
1,
1,
1
] | 3 | [
[
4.34948581,
0,
0
],
[
2.17474291,
3.76676521,
0
],
[
2.17474291,
1.2555884,
3.55134029
]
] | agm001921864 | [
[
4.3494858149999995,
2.511176805,
1.775670145
],
[
0,
0,
0
],
[
2.1747429074999998,
1.2555884025,
0.8878350725
],
[
6.5242287225,
3.7667652075,
2.6635052175
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached"... | [
"Cr",
"Mo",
"Os",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
7.2237153,
0,
0
],
[
0,
7.2237153,
0
],
[
0,
0,
7.2237153
]
] | -41.42567 | [
2.217,
0.227,
0.059,
-0.106
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.530344 | 5.577342 | pbe | true | 4bceaf1bc96d56c67cc4978cc5557b62_216_Cr1Tc1Mo1Os1 |
[
"Cr",
"N",
"P",
"Y"
] | 20 | A6B2CD | CrN6P2Y | Y2 Cr2 P4 N12 | 4 | [
1,
1,
1
] | 3 | [
[
5.5682344,
0.07708237,
0.0799941
],
[
1.87721434,
6.72678327,
-0.01867895
],
[
1.87721434,
-0.26796938,
6.72146967
]
] | agm004977554 | [
[
3.26927294,
5.919835847855322,
0.7974638405483279
],
[
6.053390139999999,
0.6160604121446785,
5.985320979451672
],
[
3.26927294,
1.3021317445855631,
5.247086793151519
],
[
6.053390139999999,
5.233764515414437,
1.5356980268484803
],
[
4.4010800017... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "N", "attached": n... | [
"Y",
"Y",
"Cr",
"Cr",
"P",
"P",
"P",
"P",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.2,
0.1
] | [
[
0.48594573,
0.10275975,
0.10664143
],
[
0.1027598,
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] | -164.434845 | [
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[
-0.0001... | 2.003213 | 4.433162 | pbe | true | 1035b2b3e8ad0f08c1bd9d418cf3e6f3_15_Y2Cr2P4N12 |
[
"Cr",
"N",
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"Sc"
] | 18 | A5B2CD | CrN5Pa2Sc | Sc2 Pa4 Cr2 N10 | 4 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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] | agm005161813 | [
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[
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6.828127195645831
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... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Sc", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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... | -0.001659 | 9.306301 | pbe | true | 735dd4417ffcfe5ce85f803738325dd4_36_Sc2Pa4Cr2N10 |
[
"Cr",
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"Tc"
] | 5 | A2BCD | CrNb2PtTc | Nb2 Cr1 Tc1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
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[
0,
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Tc", "attached"... | [
"Cr",
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"Nb",
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] | -41.007406 | [
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] | -0.000159 | 6.81146 | pbe | true | eb21981bc77a6f1c1bb88cfca0adcea6_123_Nb2Cr1Tc1Pt1 |
[
"Cr",
"Nb",
"Rh",
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] | 4 | ABCD | CrNbRhV | Nb1 V1 Cr1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.34287904,
0,
0
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[
2.17143952,
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0
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[
2.17143952,
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Rh", "attached"... | [
"Cr",
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] | 2023-11-16 06:57:59 | [
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] | -36.569022 | [
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] | 0.075338 | 4.741813 | pbe | true | ff25101a7884039d8bd5569745efba49_216_Nb1V1Cr1Rh1 |
[
"Cr",
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] | 18 | A6BCD | CrNdO6Sb | Nd2 Cr2 Sb2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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[
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3.00869... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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0.00... | 3.999756 | -0.211042 | pbe | true | c3eb5f89e4e94aedfd43c0e4fb7e1b4b_163_Nd2Cr2Sb2O12 |
[
"Cr",
"Ni",
"P",
"S"
] | 5 | A2BCD | CrNiP2S | Cr1 Ni1 P2 S1 | 4 | [
1,
1,
1
] | 3 | [
[
4.43577463,
0,
0
],
[
0,
4.43577463,
0
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[
0,
0,
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] | agm001764474 | [
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ni", "attached": ... | [
"Ni",
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"P",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
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] | -26.91564 | [
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[
0,
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[
0,
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[
0,
0,
0
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] | 0.162461 | 3.752241 | pbe | true | 7b0f364db5edc0ebcc0f9fb6475dbdfc_123_Cr1Ni1P2S1 |
[
"Cr",
"Ni",
"Tc",
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] | 4 | ABCD | CrNiTcZn | Zn1 Cr1 Tc1 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
4.17515408,
0,
0
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[
2.08757704,
3.6157895,
0
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[
2.08757704,
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] | agm001917101 | [
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[
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ni",
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"Tc",
"Cr"
] | 2023-11-16 06:57:59 | [
0.25,
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] | [
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[
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[
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] | -26.711563 | [
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1.422
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[
0,
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0
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[
0,
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[
0,
0,
0
]
] | 1.176696 | 3.844878 | pbe | true | 833e2a5aa2862749f9121ca8945fe402_216_Zn1Cr1Tc1Ni1 |
[
"Cr",
"Pm",
"Rb",
"S"
] | 8 | A4B2CD | CrPmRb2S4 | Rb2 Pm1 Cr1 S4 | 4 | [
1,
1,
1
] | 3 | [
[
6.97431628,
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[
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0.04145504
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[
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] | agm004766540 | [
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[
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... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pm", "attached": ... | [
"Rb",
"Rb",
"Pm",
"Cr",
"S",
"S",
"S",
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] | 2023-11-16 06:57:59 | [
0.125,
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0.25,
0.5
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[
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[
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] | -42.074977 | [
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2.745,
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[
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[
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[
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[
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-0.00181... | 2.999999 | 5.292016 | pbe | true | 48feea27f08f054ed1588ceb022c0992_82_Rb2Pm1Cr1S4 |
[
"Cr",
"Te",
"Ti",
"V"
] | 5 | A2BCD | CrTeTi2V | Ti2 V1 Cr1 Te1 | 4 | [
1,
1,
1
] | 3 | [
[
4.45360476,
0,
0
],
[
0,
4.92114412,
0
],
[
0,
0,
4.45360476
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] | agm001510690 | [
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[
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[
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ti", "attached"... | [
"Cr",
"Te",
"Ti",
"Ti",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
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[
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0
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[
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] | -32.172899 | [
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[
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[
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0
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[
0,
0,
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[
0,
0,
0
]
] | -0.101961 | 8.157459 | pbe | true | 7a83a1e89fcacd62f5392b9b0911ebb7_123_Ti2V1Cr1Te1 |
[
"Cs",
"Cu",
"Ge",
"Se"
] | 8 | A4B2CD | CsCu2GeSe4 | Cs1 Cu2 Ge1 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
6.47951002,
0,
0
],
[
3.23975501,
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],
[
3.23975501,
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]
] | agm004773353 | [
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Cu", "attached"... | [
"Cs",
"Cu",
"Cu",
"Ge",
"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
0.125,
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[
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[
0,
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] | -30.648903 | [
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[
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[
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[
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[
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[
0.00152917,
-0.00261449,
-0.00177... | -0.00287 | 6.579365 | pbe | true | 6b06bad263adc232e8a6e3d79dc94174_23_Cs1Cu2Ge1Se4 |
[
"Cs",
"Cu",
"O",
"Pa"
] | 18 | A12B3C2D | Cs2CuO12Pa3 | Cs2 Pa3 Cu1 O12 | 4 | [
1,
1,
1
] | 3 | [
[
7.61486203,
-0.19351808,
-0.13726051
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[
3.59234496,
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[
3.59234496,
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] | agm004492772 | [
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[
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[
1.79617248,
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[
1.79617248,
1.045521075,
3.19... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Cu", "attached": ... | [
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0.0005... | 1.544409 | 15.185157 | pbe | true | 97d6051f837cf1a8b1e217ba7e2b3f9e_166_Cs2Pa3Cu1O12 |
[
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1,
1
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0.0024593... | 0.260217 | 0 | pbe | true | 4e2b528f6dca965c0b2afdb306aa661f_69_Cs2Er1H1F6 |
[
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1,
1,
1
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[
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[
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1,
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0.000022... | 0 | 0 | pbe | true | ad40ca9bdd45f01fce210e5700e2312d_1_Cs1Y1Tl2F6 |
[
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1,
1,
1
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] | 1.348035 | 7.862345 | pbe | true | 241e5a244537ab68d875dee3e42fd4ad_123_Cs1Nb2Fe1Tc1 |
[
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1,
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[
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1,
1
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] | 6.007696 | 10.573672 | pbe | true | d0a8afa45b97818374ba6453e7a19762_123_Cs1Hg1Sb1Te2 |
[
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1,
1,
1
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4.0063142... | [{"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": "I", "attached":... | [
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... | 2.030839 | 10.571874 | pbe | true | 5b42a326c8dfbf6219ff460d2e02c9ac_155_Cs1Li4Pr3I12 |
[
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1
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] | -0.00002 | 2.575762 | pbe | true | 8993a9259eac715b0f382f0d96dcc6b6_123_Cs2Pd1Se1I1 |
[
"Cs",
"Ir",
"Pd",
"S"
] | 16 | A4B2CD | Cs2IrPdS4 | Cs4 Ir2 Pd2 S8 | 4 | [
1,
1,
1
] | 3 | [
[
5.82615692,
0,
0
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[
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[
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6.10052604... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pd", "attached": ... | [
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[
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] | 12 | A6B3C2D | Cs3La2O6Pr | Cs3 La2 Pr1 O6 | 4 | [
1,
1,
1
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": ... | [
"Cs",
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[
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[
"Cs",
"La",
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] | 12 | A6B3C2D | Cs3LaPu2Se6 | Cs3 La1 Pu2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
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... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pu", "attached"... | [
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[
0.00090... | 10.000001 | 24.104511 | pbe | true | b34cc10afba39f661a18d128633262dd_12_Cs3La1Pu2Se6 |
[
"Cs",
"Li",
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"Se"
] | 12 | A3BCD | CsLiNpSe3 | Cs2 Li2 Np2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
4.28239304,
0,
0
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[
0,
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[
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] | agm005025487 | [
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[
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6.02432... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Np", "attached"... | [
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[
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0.0... | 6.000001 | 15.854597 | pbe | true | 0dde40ae8b778931172f774419fdf891_11_Cs2Li2Np2Se6 |
[
"Cs",
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"Ti"
] | 18 | A4B2C2D | Cs2Li2O4Ti | Cs4 Li4 Ti2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.84253923,
0.00051317,
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0.39663541,
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[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ti", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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0.0040... | 0.000146 | 0 | pbe | true | d6eca0f990e4f5d14fb949b2a31e74bf_2_Cs4Li4Ti2O8 |
[
"Cs",
"Mn",
"Nd",
"S"
] | 12 | A3BCD | CsMnNdS3 | Cs2 Nd2 Mn2 S6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
9.50753506,
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[
0,
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] | agm005026319 | [
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[
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-1.305332... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Nd", "attached": ... | [
"Cs",
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] | 2023-11-16 06:57:59 | [
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[
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... | 10.000793 | -0.213633 | pbe | true | 1146ebdb90cc23efeefdf09d7ceb37b1_11_Cs2Nd2Mn2S6 |
[
"Cs",
"Mn",
"S",
"Tm"
] | 16 | A4B2CD | Cs2MnS4Tm | Cs4 Tm2 Mn2 S8 | 4 | [
1,
1,
1
] | 3 | [
[
6.31802421,
0,
0
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[
3.15901211,
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0
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[
3.15901211,
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12.60952157
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] | agm004770205 | [
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[
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3.73385882,
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Tm", "attached": ... | [
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"S",
"S",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -83.12353 | [
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[
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0.00072691,
-0.0000... | 8.000002 | 1.786558 | pbe | true | 9f33f4eaf2925a65bc80b3e2ec63471c_70_Cs4Tm2Mn2S8 |
[
"Cs",
"Mo",
"Tc",
"Te"
] | 5 | A2BCD | Cs2MoTcTe | Cs2 Tc1 Te1 Mo1 | 4 | [
1,
1,
1
] | 3 | [
[
7.05161776,
0,
0
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[
0,
4.41331246,
0
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[
0,
0,
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] | agm001431211 | [
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[
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached"... | [
"Cs",
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] | 2023-11-16 06:57:59 | [
0.4,
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[
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] | -20.546274 | [
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[
0,
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[
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] | 0.000024 | 6.367449 | pbe | true | a94ac9fb23231c75294c43e358efd328_123_Cs2Tc1Te1Mo1 |
[
"Cs",
"Na",
"O",
"Pu"
] | 16 | A4B2CD | CsNa2O4Pu | Cs2 Na4 Pu2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
7.79260046,
-0.935012,
0.03708184
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[
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[
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] | agm004868628 | [
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[
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2.422919975920782... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pu", "attached": ... | [
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"O",
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] | 2023-11-16 06:57:59 | [
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[
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] | -107.147527 | [
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3.412,
3.412,
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[
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[
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[
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[
0.00279434,
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0.0013433
],
[
0.00094832,
-0.002... | 6.000001 | 9.869103 | pbe | true | 46ca732d3698eca0865cda31ff5c4daa_74_Cs2Na4Pu2O8 |
[
"Cs",
"Na",
"Tl",
"Zn"
] | 5 | A2BCD | CsNaTl2Zn | Cs1 Na1 Tl2 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
5.56303295,
0,
0
],
[
0,
5.56303295,
0
],
[
0,
0,
5.96106783
]
] | agm001613135 | [
[
2.781516475,
2.781516475,
2.980533915
],
[
0,
0,
2.980533915
],
[
0,
2.781516475,
0
],
[
2.781516475,
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0
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[
0,
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0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Zn", "attached"... | [
"Cs",
"Na",
"Tl",
"Tl",
"Zn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
2.294918,
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0
],
[
0,
2.294918,
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],
[
0,
0,
2.3120058
]
] | -7.902258 | [
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0,
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[
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.761701 | pbe | true | d13a12381a42bf832f9161524d52b797_123_Cs1Na1Tl2Zn1 |
[
"Cs",
"O",
"Ru",
"Se"
] | 12 | A8B2CD | CsO8RuSe2 | Cs1 Ru1 Se2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
5.10243546,
-0.00000326,
0
],
[
2.55122055,
4.4188371,
0
],
[
2.55121867,
1.47294462,
9.22909194
]
] | agm004876694 | [
[
5.10243734,
2.94588923,
4.61454597
],
[
0,
0,
0
],
[
2.55121867,
1.472944614563224,
1.702615828949426
],
[
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7.526476111050574
],
[
2.5512160932691432,
1.4729431280836727,
3.356249821372931
],
[
4.2079... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Cs",
"Ru",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.6666666666666666,
0.08333333333333333,
0.16666666666666666
] | [
[
0.6483169,
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0
],
[
0.00000357,
0.6483169,
0
],
[
0,
0,
1.046154
]
] | -67.088293 | [
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0.793,
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-0.003,
0.001,
0.024,
0.001,
0.024,
0.024,
0.024,
0.024,
0.024
] | [
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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,
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[
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],
[
0,
0,
0.00433605
],
[
-0.00110343,
-0.00067715,
0.00198... | 1.00752 | 2.042962 | pbe | true | 6782990c684dfdf9192a5c2785ac7813_148_Cs1Ru1Se2O8 |
[
"Cs",
"O",
"Th",
"Zr"
] | 10 | A6B2CD | Cs2O6ThZr | Cs2 Th1 Zr1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.34360875,
0.00053267,
0.00037517
],
[
0.00127932,
6.34357891,
0.00096425
],
[
3.17265135,
3.17271255,
4.48528063
]
] | agm004941101 | [
[
3.172680067937549,
6.343767626805303,
2.2434689978228235
],
[
6.344859352062451,
3.1730565031946965,
2.2431510521771765
],
[
3.172444035,
3.17205579,
0.00066971
],
[
0,
0,
0
],
[
4.693875018129313,
7.996188993489297,
4.485241766384086
]... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Th", "attached": ... | [
"Cs",
"Cs",
"Th",
"Zr",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.5619669,
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0.05457406
],
[
-0.09459675,
0.5660615,
-0.0501774
],
[
0.0545741,
-0.05017746,
0.6466478
]
] | -71.518799 | [
0.011,
0.011,
-0.022,
-0.066,
0.294,
0.295,
0.295,
0.294,
0.295,
0.295
] | [
[
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[
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[
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[
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0
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[
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0.00309146
],
[
-0.00156335,
-0.00164299,
0.00044911
],
[
-0.00203395,
0.002... | 2.059808 | 6.387854 | pbe | true | 69a66ee94e93a8e96c84b490895d5362_225_Cs2Th1Zr1O6 |
[
"Cs",
"Pr",
"Sc",
"Te"
] | 12 | A6B3C2D | Cs3PrSc2Te6 | Cs3 Pr1 Sc2 Te6 | 4 | [
1,
1,
1
] | 3 | [
[
7.77251181,
-0.00090814,
-0.00157348
],
[
-3.88515073,
6.73183069,
-0.00157348
],
[
-1.29836818,
-2.24811009,
8.88232321
]
] | agm004645543 | [
[
-2.660639288611439,
4.525645962785228,
4.439588124999999
],
[
5.2496321886114385,
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[
1.29449645,
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4.439588124999999
],
[
0,
0,
0
],
[
-0.006266246566570703,
4.491628926645753,
-0.001573... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Sc", "attached"... | [
"Cs",
"Cs",
"Cs",
"Pr",
"Sc",
"Sc",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.08333333333333333,
0.16666666666666666,
0.5
] | [
[
0.687992,
0.01485311,
-0.01332964
],
[
0.01485311,
0.70513177,
-0.02308012
],
[
-0.0133296,
-0.02308005,
0.719558
]
] | -54.257287 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00216724,
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0
],
[
-0.00216724,
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0
],
[
0,
0,
0
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[
0,
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0
],
[
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0
],
[
0.00169481,
-0.00097881,
0
],
[
0.00175714,
-0.00193408,
0.00174568
],
[
-0.... | -0 | -0.004451 | pbe | true | aecec3c302dacb0f247884f5787d7c3f_12_Cs3Pr1Sc2Te6 |
[
"Cu",
"Dy",
"Er",
"Ru"
] | 9 | A3B3C2D | CuDy3Er3Ru2 | Dy3 Er3 Cu1 Ru2 | 4 | [
1,
1,
1
] | 3 | [
[
4.78912151,
0,
0
],
[
0,
7.20782021,
0
],
[
0,
-3.6039101,
6.24215541
]
] | agm004504058 | [
[
2.394560755,
5.272929022864503,
0
],
[
2.394560755,
-2.6364645077744675,
4.566490487783638
],
[
2.394560755,
0.9674455949099654,
1.675664922216361
],
[
0,
2.110839739529003,
3.6560816717329154
],
[
0,
5.714749843671921,
2.5860737382670838... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Cu", "attached"... | [
"Dy",
"Dy",
"Dy",
"Er",
"Er",
"Er",
"Cu",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.3333333333333333,
0.3333333333333333,
0.2222222222222222
] | [
[
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0,
0
],
[
0,
-0.579711,
0
],
[
0,
0,
-0.579711
]
] | -52.063319 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0.00232512,
-0.00402722
],
[
0,
0.00232512,
0.00402722
],
[
0,
0.00098775,
0.00171083
],
[
0,
0.00098775,
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[
0,
-0.0019755,
0
],
[
0,
0,
0
],
[
0,
0,
... | -0.000096 | 6.658334 | pbe | true | 04c748e0f6f9761a5cd9efbc4eebc50e_189_Dy3Er3Cu1Ru2 |
[
"Cu",
"Dy",
"Pr",
"Zn"
] | 4 | ABCD | CuDyPrZn | Pr1 Dy1 Zn1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
5.08903408,
0,
0
],
[
2.54451704,
4.4072328,
0
],
[
2.54451704,
1.4690776,
4.15517893
]
] | agm001342140 | [
[
5.08903408,
2.9381552,
2.077589465
],
[
7.63355112,
4.4072328,
3.1163841975
],
[
2.54451704,
1.4690776,
1.0387947325
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Cu", "attached"... | [
"Pr",
"Zn",
"Cu",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.6186752,
0,
0
],
[
0,
-1.6186752,
0
],
[
0,
0,
-1.6186752
]
] | -15.690576 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000076 | 2.8302 | pbe | true | e8da421776f1d6e8e6f0c03974800b4c_216_Pr1Dy1Zn1Cu1 |
[
"Cu",
"Dy",
"Ru",
"Sn"
] | 4 | ABCD | CuDyRuSn | Dy1 Cu1 Sn1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.69845373,
0,
0
],
[
2.34922686,
4.06898029,
0
],
[
2.34922686,
1.35632676,
3.83627141
]
] | agm001308751 | [
[
4.698453725,
2.712653525,
1.918135705
],
[
7.047680587499999,
4.0689802875000005,
2.8772035575
],
[
0,
0,
0
],
[
2.3492268625,
1.3563267625,
0.9590678525
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Sn",
"Cu",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.2580285,
0,
0
],
[
0,
-2.2580285,
0
],
[
0,
0,
-2.2580285
]
] | -23.043295 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00002 | 2.687619 | pbe | true | e7b6dcdb757b7216f449e8c59fcb76c3_216_Dy1Cu1Sn1Ru1 |
[
"Cu",
"Dy",
"Y",
"Zn"
] | 4 | ABCD | CuDyYZn | Dy1 Y1 Zn1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
3.52021442,
0,
0
],
[
0,
3.52021442,
0
],
[
0,
0,
7.07010875
]
] | agm005182525 | [
[
1.76010721,
1.76010721,
0.8090265346700625
],
[
1.76010721,
1.76010721,
4.2500092241915
],
[
0,
0,
6.076667054118863
],
[
0,
0,
2.4951840526695754
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached"... | [
"Dy",
"Y",
"Zn",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-0.9438919,
0,
0
],
[
0,
-0.9438919,
0
],
[
0,
0,
-1.5129488
]
] | -17.624422 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00358938
],
[
0,
0,
0.01100613
],
[
0,
0,
0.0110132
],
[
0,
0,
-0.02560872
]
] | 0 | 2.785628 | pbe | true | 1a6f1bba7c9f07459bb177e3f91e98ae_99_Dy1Y1Zn1Cu1 |
[
"Cu",
"Eu",
"P",
"Zn"
] | 11 | A4B3C2D2 | Cu2Eu3P4Zn2 | Eu3 Zn2 Cu2 P4 | 4 | [
1,
1,
1
] | 3 | [
[
4.07232401,
0,
0
],
[
-2.03616264,
3.52673568,
0
],
[
0,
0,
15.1522349
]
] | agm003208222 | [
[
0,
0,
0
],
[
0,
0,
11.036240294640374
],
[
0,
0,
4.115994605359626
],
[
2.03616382949555,
1.1755773844214399,
6.652130074694577
],
[
-0.0000024594955501136304,
2.3511582955785597,
8.500104825305423
],
[
2.03616382949555,
1.175... | [{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Eu",
"Eu",
"Eu",
"Zn",
"Zn",
"Cu",
"Cu",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.2727272727272727,
0.36363636363636365,
0.18181818181818182
] | [
[
-1.2906206,
2.3e-7,
0
],
[
2.3e-7,
-1.2906203,
0
],
[
0,
0,
-1.4316548
]
] | -72.114737 | [
6.806,
6.805,
6.805,
0.002,
0.002,
-0.012,
-0.012,
-0.061,
-0.061,
-0.031,
-0.031
] | [
[
0,
0,
0
],
[
0,
0,
-0.01335074
],
[
0,
0,
0.01335074
],
[
0,
0,
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],
[
0,
0,
0.00072023
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[
0,
0,
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[
0,
0,
0.01925831
],
[
0,
0,
-0.00044529
],
[
0,
0,
... | 21.037954 | 27.924967 | pbe | true | 27712bc1e507880f5a1ada67f9535a53_164_Eu3Zn2Cu2P4 |
[
"Cu",
"F",
"Nb",
"Tl"
] | 5 | A2BCD | Cu2FNbTl | Nb1 Tl1 Cu2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
4.77206539,
0,
0
],
[
0,
5.7608994,
0
],
[
0,
0,
4.77206539
]
] | agm001514034 | [
[
0,
2.8804497,
0
],
[
0,
0,
0
],
[
0,
0,
2.386032695
],
[
2.386032695,
0,
0
],
[
2.386032695,
2.8804497,
2.386032695
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "F", "attached":... | [
"Tl",
"Nb",
"Cu",
"Cu",
"F"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-0.23363514,
0,
0
],
[
0,
1.243735,
0
],
[
0,
0,
-0.23363514
]
] | -17.98923 | [
0.02,
0.543,
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0.011,
0.045
] | [
[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.804081 | 4.905946 | pbe | true | dd5089d724a31c2f75c90f525840290d_123_Nb1Tl1Cu2F1 |
[
"Cu",
"F",
"N",
"Zr"
] | 5 | A2BCD | CuFN2Zr | Zr1 Cu1 N2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
4.22974039,
0,
0
],
[
0,
4.22974039,
0
],
[
0,
0,
4.14439211
]
] | agm001718344 | [
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[
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[
0,
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0
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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": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Cu", "attached": ... | [
"N",
"N",
"Cu",
"Zr",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
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0
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[
0,
1.0916556,
0
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[
0,
0,
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]
] | -32.113512 | [
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.812817 | 3.821038 | pbe | true | 2014f038d727c23cde550083103e5ade_123_Zr1Cu1N2F1 |
[
"Cu",
"Fe",
"Ga",
"Rh"
] | 5 | A2BCD | Cu2FeGaRh | Ga1 Fe1 Cu2 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.35387087,
0,
0
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[
0,
4.58765265,
0
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[
0,
0,
4.35387087
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] | agm001532775 | [
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[
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[
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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": "Rh", "attached"... | [
"Rh",
"Cu",
"Cu",
"Ga",
"Fe"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
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0,
0
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[
0,
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[
0,
0,
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] | -22.745652 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.541122 | 4.530455 | pbe | true | c29bdeb0ef6fd6e399f815e84b67453d_123_Ga1Fe1Cu2Rh1 |
[
"Cu",
"Fe",
"Ir",
"O"
] | 10 | A6B2CD | CuFe2IrO6 | Fe2 Cu1 Ir1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.11715774,
0.00051028,
-0.00013723
],
[
2.55900729,
4.43171699,
0.00025366
],
[
2.5582726,
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4.59515443
]
] | agm004949311 | [
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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": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Fe",
"Fe",
"Cu",
"Ir",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.1,
0.6
] | [
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[
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[
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] | -62.315166 | [
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[
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[
0.00258014,
0.002994... | 4.543126 | 5.752297 | pbe | true | 2aa4336cbc9faf5973997b7d384ea67d_146_Fe2Cu1Ir1O6 |
[
"Cu",
"Ga",
"Ir",
"Pm"
] | 8 | A4B2CD | CuGa4Ir2Pm | Pm1 Ga4 Cu1 Ir2 | 4 | [
1,
1,
1
] | 3 | [
[
4.28718821,
0,
0
],
[
2.14359411,
3.7128139,
0
],
[
2.1435941,
1.23760463,
8.62547049
]
] | agm004797693 | [
[
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[
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[
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[
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1.2376046436789598,
5.25399851020115
],
[
4.287188190561045,
2.4752092536224466,
1... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.25,
0.125
] | [
[
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0,
0
],
[
0,
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0
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[
0,
0,
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] | -42.285922 | [
0,
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
0.00132352
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[
0,
0,
-0.00132352
]
] | 0.000002 | 3.640116 | pbe | true | 8104d9d9e4168a7dd268776fd5391af6_166_Pm1Ga4Cu1Ir2 |
[
"Cu",
"Ga",
"Lu",
"Tb"
] | 4 | ABCD | CuGaLuTb | Tb1 Lu1 Ga1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.95698358,
0,
0
],
[
2.47849179,
4.2928737,
0
],
[
2.47849179,
1.4309579,
4.04736014
]
] | agm001341623 | [
[
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[
0,
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0
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[
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],
[
2.47849179,
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Cu", "attached"... | [
"Lu",
"Tb",
"Cu",
"Ga"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
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[
0,
-1.2680352,
0
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[
0,
0,
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] | -17.975908 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000347 | 2.8456 | pbe | true | 6b40a91bb269dbcc41245a0d1fa73c68_216_Tb1Lu1Ga1Cu1 |
[
"Cu",
"Ga",
"Nd",
"Zn"
] | 18 | A6BCD | Cu6GaNdZn | Nd2 Zn2 Ga2 Cu12 | 4 | [
1,
1,
1
] | 3 | [
[
6.94698591,
0,
0
],
[
0,
8.87283076,
0
],
[
-3.47349296,
-4.43641538,
4.82285483
]
] | agm005073177 | [
[
3.4734929527920726,
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[
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2.218207689999999,
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[
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[
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2.411427415
],
[
3.473492955,
4.436... | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached"... | [
"Nd",
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"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] | [
[
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0,
0
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[
0,
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0
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[
0,
0,
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] | -65.109981 | [
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0,
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0,
0,
0,
0,
0,
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[
0,
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[
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-0.00841886,
-0.00059... | -0.000001 | 7.265203 | pbe | true | a6dacebba67226fec73d8800574a7f5d_74_Nd2Zn2Ga2Cu12 |
[
"Cu",
"Ga",
"Pt",
"Y"
] | 10 | A4B3C2D | CuGa3Pt4Y2 | Y2 Ga3 Cu1 Pt4 | 4 | [
1,
1,
1
] | 3 | [
[
4.05589944,
0,
0
],
[
0,
4.05589944,
0
],
[
0,
0,
11.2180544
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] | agm004515748 | [
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[
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0,
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[
2.02794972,
2.02794972,
5.6090272
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[
2.... | [{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached"... | [
"Y",
"Y",
"Ga",
"Ga",
"Ga",
"Cu",
"Pt",
"Pt",
"Pt",
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] | 2023-11-16 06:57:59 | [
0.1,
0.3,
0.4,
0.2
] | [
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0,
0
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[
0,
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[
0,
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] | -59.096695 | [
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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,... | 0.000002 | 4.658762 | pbe | true | d2075e8a017d87e7db98fac92e3ce920_115_Y2Ga3Cu1Pt4 |
[
"Cu",
"Gd",
"Pd",
"Pm"
] | 4 | ABCD | CuGdPdPm | Pm1 Gd1 Cu1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
5.03673111,
0,
0
],
[
2.51836556,
4.3619371,
0
],
[
2.51836556,
1.45397903,
4.11247373
]
] | agm001344666 | [
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[
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[
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[
0,
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Cu", "attached"... | [
"Gd",
"Cu",
"Pd",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
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[
0,
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[
0,
0,
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] | -30.096548 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 7.154615 | 2.384665 | pbe | true | 4861365624b2c2b09a4bf1ec0ccb8488_216_Pm1Gd1Cu1Pd1 |
[
"Cu",
"Ge",
"La",
"Pd"
] | 8 | A4B2CD | Cu2GeLaPd4 | La1 Cu2 Ge1 Pd4 | 4 | [
1,
1,
1
] | 3 | [
[
4.33294572,
0,
0
],
[
2.16647286,
3.75244106,
0
],
[
2.16647285,
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] | agm004789108 | [
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[
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4.26477231
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[
4.332945712090915,
2.5016273680606105,
6.7460890852009... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached"... | [
"La",
"Cu",
"Cu",
"Ge",
"Pd",
"Pd",
"Pd",
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] | 2023-11-16 06:57:59 | [
0.25,
0.125,
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0.5
] | [
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0,
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[
0,
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0
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[
0,
0,
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] | -41.996388 | [
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[
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[
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[
0,
0,
0.00078689
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[
0,
0,
-0.00257042
]
] | 0 | 3.355015 | pbe | true | 1ee5127480e4744687043b593f297c70_166_La1Cu2Ge1Pd4 |
[
"Cu",
"Ge",
"O",
"Pb"
] | 46 | A14B5C3D | CuGe5O14Pb3 | Cu2 Ge10 O28 Pb6 | 4 | [
1,
1,
1
] | 3 | [
[
7.54707594,
0,
3.37740232
],
[
2.49865607,
8.56078532,
4.53752685
],
[
-0.01680609,
-0.00614366,
10.15852849
]
] | mp-21727 | [
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[
1.8391620922459513,
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[
8.18976382775405,
4.10744699990004,
12.56826887691241
],
[
5.3... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "O", "attached":... | [
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"Ge",
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... | 2014-02-17 17:46:15 | [
0.043478260869565216,
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0.6086956521739131,
0.13043478260869565
] | [
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] | -282.365056 | [] | [
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[
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0.0115... | null | 3.456148 | pbe | true | b07b48811f559de75fe733db5f462136_15_Cu2Ge10Pb6O28 |
[
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"O",
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] | 16 | A5BCD | CuGeO5Sb | Cu2 Ge2 Sb2 O10 | 4 | [
1,
1,
1
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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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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... | 0.172993 | 4.517489 | pbe | true | 913a6d4591e0d3cec2856b020c7a101c_15_Cu2Ge2Sb2O10 |
[
"Cu",
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] | 11 | A6B2C2D | Cu2H6K2Mg | K2 Mg1 Cu2 H6 | 4 | [
1,
1,
1
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0
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] | agm004578115 | [
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[
0.00000279... | [{"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": "Mg", "attached": nu... | [
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] | 2023-11-16 06:57:59 | [
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] | -33.320893 | [
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0.000923... | -0 | -0.05033 | pbe | true | 571bd3a60ac784bbae34b5b7efc49fae_12_K2Mg1Cu2H6 |
[
"Cu",
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] | 5 | A2BCD | CuHPt2Zn | Zn1 Cu1 H1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
3.99926666,
0,
0
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[
0,
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": ... | [
"H",
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] | 2023-11-16 06:57:59 | [
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] | -22.07545 | [
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[
0,
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] | 0 | 0.588523 | pbe | true | a082bd3e4a094149eaa169ede5e870f5_123_Zn1Cu1H1Pt2 |
[
"Cu",
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"Pu",
"Rh"
] | 14 | A8B4CD | CuH8PuRh4 | Pu1 Cu1 H8 Rh4 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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] | agm004919358 | [
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[
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cu", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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] | -76.058906 | [
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[
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0.00037... | 5.243058 | 17.40502 | pbe | true | ba9950c44aaa608501ad23a0be297293_160_Pu1Cu1H8Rh4 |
[
"Cu",
"Hf",
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"W"
] | 5 | A2BCD | CuHf2MoW | Hf2 Cu1 Mo1 W1 | 4 | [
1,
1,
1
] | 3 | [
[
4.94928845,
0,
0
],
[
0,
4.56561961,
0
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[
0,
0,
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] | agm001533480 | [
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "W", "attached":... | [
"Mo",
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -39.98271 | [
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[
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] | -0.015514 | 5.046311 | pbe | true | b2de27d3dff1b223a8df812ca36fb381_123_Hf2Cu1Mo1W1 |
[
"Cu",
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] | 5 | A2BCD | CuHgKNa2 | K1 Na2 Cu1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.59324599,
0,
0
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[
0,
5.59324599,
0
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[
0,
0,
5.17926248
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] | agm001636387 | [
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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": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Na", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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[
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] | -7.92374 | [
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[
0,
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[
0,
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0
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[
0,
0,
0
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] | -0 | 2.546769 | pbe | true | 4a0f2cb6d5f46d90ca1a30c791a7fb45_123_K1Na2Cu1Hg1 |
[
"Cu",
"Hg",
"La",
"Zn"
] | 4 | ABCD | CuHgLaZn | La1 Zn1 Cu1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92110473,
0,
0
],
[
2.46055236,
4.26180171,
0
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[
2.46055236,
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4.01806518
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] | agm001342071 | [
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached"... | [
"Zn",
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[
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[
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] | -11.586499 | [
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[
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[
0,
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[
0,
0,
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] | 0.000001 | 2.565263 | pbe | true | 013d1d649dffad97d1327b1d583816bb_216_La1Zn1Cu1Hg1 |
[
"Cu",
"Ho",
"K",
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] | 10 | A2BCD | CuHoKTe2 | K2 Ho2 Cu2 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
4.48525546,
0,
0
],
[
0,
8.35985671,
0.82796185
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[
0,
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] | agm004995583 | [
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[
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[
0,... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": ... | [
"K",
"K",
"Ho",
"Ho",
"Cu",
"Cu",
"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.4
] | [
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[
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[
0,
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] | -39.646416 | [
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[
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0.00060525
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[
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-0.0006... | -0.000025 | 4.47375 | pbe | true | e7c3c36cbdfbadf11394168b40aaeca4_13_K2Ho2Cu2Te4 |
[
"Cu",
"Hg",
"P",
"S"
] | 16 | A4B2CD | CuHg2PS4 | Cu2 Hg4 P2 S8 | 4 | [
1,
1,
1
] | 3 | [
[
6.12314078,
0,
0
],
[
0,
8.49057162,
0
],
[
0,
0,
6.92368448
]
] | agm004852743 | [
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0.0365060428675444,
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3.46184224
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[
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0
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[
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[
2.7879534355843383,
3.089076530963515,
4.824909388314496
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[
5.849523825584338,
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cu", "attached": ... | [
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"P",
"P",
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"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.125,
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0.5
] | [
[
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],
[
0,
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0
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[
0,
0,
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] | -54.567036 | [
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] | [
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[
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[
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[
0.00087254,
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0.0005911... | 0 | -0.207769 | pbe | true | ddf48edf458899645cb7047f9e448881_31_Cu2Hg4P2S8 |
[
"Cu",
"I",
"Te",
"Y"
] | 5 | A2BCD | CuITe2Y | Y1 Cu1 Te2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
5.89585375,
0,
0
],
[
0,
5.89585375,
0
],
[
0,
0,
5.91955085
]
] | agm001798812 | [
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[
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[
0,
2.947926875,
0
],
[
2.947926875,
0,
0
],
[
2.947926875,
2.947926875,
2.959775425
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"Y",
"Te",
"Te",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.7260198,
0,
0
],
[
0,
-0.7260198,
0
],
[
0,
0,
-0.5886955
]
] | -18.220178 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 7.185402 | pbe | true | 0652f605cd6f158970ab35cd2f92307a_123_Y1Cu1Te2I1 |
[
"Cu",
"In",
"Mn",
"Rh"
] | 4 | ABCD | CuInMnRh | Mn1 In1 Cu1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.43256991,
0,
0
],
[
2.21628496,
3.83871815,
0
],
[
2.21628496,
1.27957272,
3.61917818
]
] | agm001345328 | [
[
4.432569914999999,
2.559145435,
1.80958909
],
[
2.2162849574999997,
1.2795727175,
0.904794545
],
[
6.648854872499999,
3.8387181525000003,
2.714383635
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rh", "attached"... | [
"Mn",
"Rh",
"Cu",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-0.9812133,
0,
0
],
[
0,
-0.9812133,
0
],
[
0,
0,
-0.9812133
]
] | -23.773801 | [
3.668,
0.177,
0.045,
-0.05
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.911508 | 2.226167 | pbe | true | f13d1519c80c1e74fd04f7dfa302a190_216_Mn1In1Cu1Rh1 |
[
"Cu",
"In",
"Pd",
"W"
] | 5 | A2BCD | CuInPdW2 | In1 Cu1 Pd1 W2 | 4 | [
1,
1,
1
] | 3 | [
[
4.99623178,
0,
0
],
[
0,
4.46597343,
0
],
[
0,
0,
4.99623178
]
] | agm001604971 | [
[
0,
2.232986715,
0
],
[
2.49811589,
2.232986715,
2.49811589
],
[
0,
0,
2.49811589
],
[
2.49811589,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Cu",
"Pd",
"W",
"W",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-15.598518,
0,
0
],
[
0,
15.527798,
0
],
[
0,
0,
-15.598518
]
] | -25.621956 | [
0.017,
0.124,
1.064,
0.748,
-0.004
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.395552 | 7.220484 | pbe | true | e1c6059a2f9acd7fd38d26636f367f46_123_In1Cu1Pd1W2 |
[
"Cu",
"In",
"Sc",
"Ti"
] | 4 | ABCD | CuInScTi | Sc1 Ti1 In1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.72736598,
0,
0
],
[
2.36368299,
4.09401903,
0
],
[
2.36368299,
1.36467301,
3.85987816
]
] | agm001292077 | [
[
7.09104897,
4.09401903,
2.89490862
],
[
2.36368299,
1.36467301,
0.96496954
],
[
0,
0,
0
],
[
4.72736598,
2.72934602,
1.92993908
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Ti",
"Cu",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.6748748,
0,
0
],
[
0,
-1.6748748,
0
],
[
0,
0,
-1.6748748
]
] | -21.624747 | [
0.173,
0.702,
0.033,
-0.026
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.116991 | 2.080809 | pbe | true | 1ff7a6141277b1876d8c2aafefa342b7_216_Sc1Ti1In1Cu1 |
[
"Cu",
"K",
"Lu",
"Sb"
] | 6 | A2B2CD | Cu2KLuSb2 | K1 Lu1 Cu2 Sb2 | 4 | [
1,
1,
1
] | 3 | [
[
4.44070418,
0,
0
],
[
2.22035209,
3.84576263,
0
],
[
0,
0,
9.01364428
]
] | agm002374832 | [
[
4.440704202203521,
2.563841766152542,
1.9191627862597855
],
[
2.220352067796479,
1.2819208638474577,
7.094481493740214
],
[
0,
0,
4.50682214
],
[
0,
0,
0
],
[
4.440704202203521,
2.563841766152542,
7.5151105051182805
],
[
2.2203520... | [{"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": "Cu", "attached": ... | [
"Sb",
"Sb",
"K",
"Lu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
-2.2794962,
0,
0
],
[
0,
-2.2794962,
0
],
[
0,
0,
-1.6415831
]
] | -25.221937 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00329044
],
[
0,
0,
-0.00329044
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.02195968
],
[
0,
0,
0.02195968
]
] | -0 | 1.287848 | pbe | true | 4f07dcd16ea2ffbf46bd7d0b4baf86b3_164_K1Lu1Cu2Sb2 |
[
"Cu",
"K",
"Mo",
"Zn"
] | 5 | A2BCD | CuKMo2Zn | K1 Zn1 Cu1 Mo2 | 4 | [
1,
1,
1
] | 3 | [
[
4.74065752,
0,
0
],
[
0,
5.60286048,
0
],
[
0,
0,
4.74065752
]
] | agm001497864 | [
[
0,
2.80143024,
0
],
[
0,
0,
2.37032876
],
[
2.37032876,
0,
0
],
[
2.37032876,
2.80143024,
2.37032876
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": ... | [
"K",
"Mo",
"Mo",
"Zn",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-5.6438646,
0,
0
],
[
0,
-0.6873847,
0
],
[
0,
0,
-5.6438646
]
] | -19.289678 | [
0.013,
1.602,
1.737,
0.006,
0.065
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.194398 | 9.057143 | pbe | true | d970c96082711581a15dac706ac806c3_123_K1Zn1Cu1Mo2 |
[
"Cu",
"La",
"Li",
"Pd"
] | 4 | ABCD | CuLaLiPd | Li1 La1 Cu1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.90504495,
0,
0
],
[
2.45252248,
4.24789353,
0
],
[
2.45252248,
1.41596451,
4.00495243
]
] | agm001342872 | [
[
4.905044954999999,
2.83192902,
2.002476215
],
[
2.4525224774999996,
1.41596451,
1.0012381075
],
[
7.3575674325,
4.24789353,
3.0037143225000005
],
[
0,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached"... | [
"Li",
"Cu",
"Pd",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.8110124,
0,
0
],
[
0,
-1.8110124,
0
],
[
0,
0,
-1.8110124
]
] | -17.300904 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 2.763805 | pbe | true | 8296137cc4199600277c5e5eab72d180_216_Li1La1Cu1Pd1 |
[
"Cu",
"K",
"S",
"U"
] | 16 | A4B2CD | CuKS4U2 | K2 U4 Cu2 S8 | 4 | [
1,
1,
1
] | 3 | [
[
3.90622328,
0,
0
],
[
-1.95311164,
6.79316607,
0
],
[
0,
0,
13.73561315
]
] | agm004778619 | [
[
-2.1251020218994654e-17,
1.4324893306929682,
10.301709862500001
],
[
1.95311164,
5.360676739307031,
3.4339032875
],
[
-1.9531116520270372e-8,
4.9884333164607595,
7.676371024659583
],
[
1.9531116595311162,
1.8047327535392408,
0.8085644496595821
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "U", "attached": nul... | [
"K",
"K",
"U",
"U",
"U",
"U",
"Cu",
"Cu",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.5,
0.25
] | [
[
-0.5072163,
0,
0
],
[
0,
-0.63853246,
0
],
[
0,
0,
-0.4076656
]
] | -107.848501 | [
0.002,
0.002,
2.521,
2.521,
2.521,
2.521,
-0.002,
-0.002,
-0.056,
-0.056,
-0.056,
-0.056,
-0.08,
-0.08,
-0.046,
-0.046
] | [
[
0,
0.00388921,
0
],
[
0,
-0.00388921,
0
],
[
0,
0.00261538,
-0.00004408
],
[
0,
-0.00261538,
-0.00004408
],
[
0,
-0.00261538,
0.00004408
],
[
0,
0.00261538,
0.00004408
],
[
0,
0.01522459,
0
],
[
0,
... | 11.065331 | 22.235611 | pbe | true | 8eb2377851d428997e09f17a4080b4ec_63_K2U4Cu2S8 |
[
"Cu",
"La",
"Te",
"Tl"
] | 5 | A2BCD | Cu2LaTeTl | La1 Tl1 Cu2 Te1 | 4 | [
1,
1,
1
] | 3 | [
[
4.84053964,
0,
0
],
[
0,
6.31003712,
0
],
[
0,
0,
4.84053964
]
] | agm001468046 | [
[
0,
0,
0
],
[
0,
3.15501856,
0
],
[
0,
0,
2.42026982
],
[
2.42026982,
0,
0
],
[
2.42026982,
3.15501856,
2.42026982
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached"... | [
"Tl",
"Te",
"Cu",
"Cu",
"La"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-1.2330083,
0,
0
],
[
0,
-2.0061185,
0
],
[
0,
0,
-1.2330083
]
] | -18.101156 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000006 | 2.231101 | pbe | true | b37279e2cc838051b13e9e15bf9bb757_123_La1Tl1Cu2Te1 |
[
"Cu",
"Li",
"Na",
"Sb"
] | 10 | A4B3C2D | Cu3LiNa2Sb4 | Na2 Li1 Cu3 Sb4 | 4 | [
1,
1,
1
] | 3 | [
[
4.47566774,
0,
0
],
[
0,
4.47566774,
0
],
[
0,
0,
11.20218607
]
] | agm004529257 | [
[
2.23783387,
0,
3.0049884296709926
],
[
0,
2.23783387,
8.197197640329007
],
[
2.23783387,
2.23783387,
5.601093035
],
[
0,
0,
5.601093035
],
[
2.23783387,
0,
9.664666764132459
],
[
0,
2.23783387,
1.5375193058675403
],
[
... | [{"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"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
"Na",
"Li",
"Cu",
"Cu",
"Cu",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.3,
0.1,
0.2,
0.4
] | [
[
-1.4736378,
0,
0
],
[
0,
-1.4736378,
0
],
[
0,
0,
-1.8222674
]
] | -35.054595 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00430459
],
[
0,
0,
-0.00430459
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01472292
],
[
0,
0,
-0.01472292
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00070131
],
[
0... | 0 | 4.633592 | pbe | true | 17c54ccf15ef686cbacc5da916baf323_115_Na2Li1Cu3Sb4 |
[
"Cu",
"Li",
"P",
"Rb"
] | 4 | ABCD | CuLiPRb | Rb1 Li1 Cu1 P1 | 4 | [
1,
1,
1
] | 3 | [
[
4.16558732,
0.000039,
-0.00016552
],
[
-2.08275945,
3.60695089,
0.00047215
],
[
-0.00019794,
-2.39666235,
6.02456086
]
] | agm005192348 | [
[
2.0827652325135815,
-0.33710503027791816,
3.0754948522930508
],
[
2.082836054310594,
2.0627825812333955,
0.26933470750778243
],
[
-0.00028052807037457227,
0.8678717623469744,
5.725416673644469
],
[
-0.00015567406972753545,
-1.5361321201075628,
5.79516151... | [{"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": "Rb", "attached"... | [
"Rb",
"Li",
"Cu",
"P"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.5331324,
-0.00183273,
-0.00410983
],
[
-0.00183239,
-1.5445896,
0.01803115
],
[
-0.00411012,
0.01803077,
-1.6051309
]
] | -13.853702 | [
0,
0,
0,
0
] | [
[
-0.00008958,
0.00177236,
-0.00465059
],
[
-0.00012859,
0.00061869,
0.00144628
],
[
0.00042702,
-0.00279999,
0.0012186
],
[
-0.00020885,
0.00040894,
0.00198572
]
] | 0 | 0.406965 | pbe | true | 4fe9a9b0061df26152c26a88f45eaa2b_160_Rb1Li1Cu1P1 |
[
"Cu",
"Li",
"Sc",
"Tl"
] | 4 | ABCD | CuLiScTl | Li1 Sc1 Tl1 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.5985148,
0,
0
],
[
2.2992574,
3.98243064,
0
],
[
2.2992574,
1.32747688,
3.75467162
]
] | agm001342800 | [
[
4.5985148,
2.65495376,
1.87733581
],
[
0,
0,
0
],
[
2.2992574,
1.32747688,
0.938667905
],
[
6.8977722,
3.98243064,
2.816003715
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached"... | [
"Sc",
"Tl",
"Cu",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.1967278,
0,
0
],
[
0,
-2.1967278,
0
],
[
0,
0,
-2.1967278
]
] | -15.626842 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.123587 | pbe | true | 496b7a9789bb794711a4510af0faac4e_216_Li1Sc1Tl1Cu1 |
[
"Cu",
"Lu",
"Rh",
"Tb"
] | 4 | ABCD | CuLuRhTb | Tb1 Lu1 Cu1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.84335387,
0,
0
],
[
2.42167693,
4.19446749,
0
],
[
2.42167693,
1.39815583,
3.95458187
]
] | agm001345611 | [
[
7.2650307975,
4.19446749,
2.9659364025
],
[
4.843353865,
2.79631166,
1.977290935
],
[
0,
0,
0
],
[
2.4216769325,
1.39815583,
0.9886454675
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rh", "attached"... | [
"Rh",
"Lu",
"Tb",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.1832223,
0,
0
],
[
0,
-2.1832223,
0
],
[
0,
0,
-2.1832223
]
] | -22.97004 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001457 | 3.683076 | pbe | true | 83c14c8646b7c253e0021e886484aaab_216_Tb1Lu1Cu1Rh1 |
[
"Cu",
"Mg",
"Re",
"Sb"
] | 5 | A2BCD | CuMg2ReSb | Mg2 Re1 Cu1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.10110861,
0,
0
],
[
0,
5.00383922,
0
],
[
0,
0,
5.10110861
]
] | agm001442542 | [
[
0,
0,
0
],
[
0,
0,
2.550554305
],
[
2.550554305,
0,
0
],
[
2.550554305,
2.50191961,
2.550554305
],
[
0,
2.50191961,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Mg", "attached"... | [
"Re",
"Mg",
"Mg",
"Cu",
"Sb"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-1.6382717,
0,
0
],
[
0,
1.351091,
0
],
[
0,
0,
-1.6382717
]
] | -19.796455 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.515649 | pbe | true | d140814e0d2274c995bc5c2a8ee73cd9_123_Mg2Re1Cu1Sb1 |
[
"Cu",
"Mg",
"Rh",
"Tm"
] | 4 | ABCD | CuMgRhTm | Tm1 Mg1 Cu1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.65123923,
0,
0
],
[
2.32561962,
4.02809133,
0
],
[
2.32561962,
1.34269711,
3.79772093
]
] | agm001345025 | [
[
4.651239234999999,
2.68539422,
1.898860465
],
[
0,
0,
0
],
[
6.9768588524999995,
4.02809133,
2.8482906975
],
[
2.3256196174999997,
1.34269711,
0.9494302325
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Mg", "attached"... | [
"Mg",
"Tm",
"Rh",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.4165903,
0,
0
],
[
0,
-1.4165903,
0
],
[
0,
0,
-1.4165903
]
] | -19.418051 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.354275 | pbe | true | 8e6cf8ab3309b73e67179a12c79ac6a9_216_Tm1Mg1Cu1Rh1 |
[
"Cu",
"Mn",
"Tc",
"Zn"
] | 5 | A2BCD | CuMnTc2Zn | Mn1 Zn1 Tc2 Cu1 | 4 | [
1,
1,
1
] | 3 | [
[
4.50784977,
0,
0
],
[
0,
4.21714095,
0
],
[
0,
0,
4.50784977
]
] | agm001501160 | [
[
2.253924885,
2.108570475,
2.253924885
],
[
0,
2.108570475,
0
],
[
0,
0,
2.253924885
],
[
2.253924885,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Cu", "attached"... | [
"Zn",
"Mn",
"Tc",
"Tc",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.9464004,
0,
0
],
[
0,
-0.8932724,
0
],
[
0,
0,
-0.9464004
]
] | -26.9825 | [
-0.026,
0.231,
1.293,
1.007,
0.083
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.751381 | 5.912394 | pbe | true | 0fb071fbc44b3b77f04327ba90c86149_123_Mn1Zn1Tc2Cu1 |
[
"Cu",
"Mo",
"Ni",
"Rb"
] | 5 | A2BCD | Cu2MoNiRb | Rb1 Cu2 Ni1 Mo1 | 4 | [
1,
1,
1
] | 3 | [
[
5.02338944,
0,
0
],
[
0,
4.54988587,
0
],
[
0,
0,
5.02338944
]
] | agm001513996 | [
[
0,
2.274942935,
0
],
[
2.51169472,
2.274942935,
2.51169472
],
[
0,
0,
2.51169472
],
[
2.51169472,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ni",
"Mo",
"Cu",
"Cu",
"Rb"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-2.5772893,
0,
0
],
[
0,
-5.111802,
0
],
[
0,
0,
-2.5772893
]
] | -13.666936 | [
0.159,
3.318,
-0.002,
0.014,
-0.02
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.081028 | 4.532537 | pbe | true | 432cf61481e1ebdcb1502e2068342c61_123_Rb1Cu2Ni1Mo1 |
[
"Cu",
"N",
"Pa",
"Sb"
] | 10 | A2BCD | CuNPaSb2 | Pa2 Cu2 Sb4 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.88029479,
0,
0
],
[
0,
3.88029479,
0
],
[
0,
0,
14.26255013
]
] | agm004991280 | [
[
1.940147395,
0,
8.32913402160872
],
[
0,
1.940147395,
5.933416108391279
],
[
1.940147395,
0,
1.54623486508009
],
[
0,
1.940147395,
12.71631526491991
],
[
0,
1.940147395,
10.168957348218305
],
[
0,
1.940147395,
1.0661039431... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Cu", "attached"... | [
"Pa",
"Pa",
"Cu",
"Cu",
"Sb",
"Sb",
"Sb",
"Sb",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.04310114,
0,
0
],
[
0,
0.04310114,
0
],
[
0,
0,
0.08960497
]
] | -67.27318 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00059027
],
[
0,
0,
0.00059027
],
[
0,
0,
-0.01254028
],
[
0,
0,
0.01254028
],
[
0,
0,
-0.00259954
],
[
0,
0,
0.00501774
],
[
0,
0,
-0.00501774
],
[
0,
0,
0.00259954
],
[
0,... | 0.000006 | 4.177896 | pbe | true | a292835264d5230d1c5c225c0ebcffc8_129_Pa2Cu2Sb4N2 |
[
"Cu",
"N",
"O",
"Ru"
] | 5 | A2BCD | CuNO2Ru | Cu1 Ru1 N1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
3.72554219,
0,
0
],
[
0,
3.72554219,
0
],
[
0,
0,
3.79573011
]
] | agm001749219 | [
[
1.862771095,
1.862771095,
1.897865055
],
[
0,
1.862771095,
0
],
[
1.862771095,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1.897865055
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Ru",
"O",
"O",
"Cu",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.5298285,
0,
0
],
[
0,
0.5298285,
0
],
[
0,
0,
0.5922146
]
] | -26.80209 | [
2.896,
0.249,
0.249,
0.053,
-0.021
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.616571 | 4.781162 | pbe | true | 47f065a864b3d9a354234cc497c4a42c_123_Cu1Ru1N1O2 |
[
"Cu",
"N",
"Se",
"Si"
] | 5 | A2BCD | CuNSe2Si | Si1 Cu1 Se2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.11882967,
0,
0
],
[
0,
5.11882967,
0
],
[
0,
0,
3.22868265
]
] | agm001797060 | [
[
0,
0,
0
],
[
2.559414835,
2.559414835,
1.614341325
],
[
0,
2.559414835,
0
],
[
2.559414835,
0,
0
],
[
0,
0,
1.614341325
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached"... | [
"Si",
"Cu",
"Se",
"Se",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.4759294,
0,
0
],
[
0,
0.4759294,
0
],
[
0,
0,
0.48657542
]
] | -22.885463 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.021033 | pbe | true | 667225993b5809bb719c72ca4588d7dc_123_Si1Cu1Se2N1 |
[
"Cu",
"N",
"Se",
"Y"
] | 5 | A2BCD | CuN2SeY | Y1 Cu1 Se1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.41703636,
0,
0
],
[
0,
4.41703636,
0
],
[
0,
0,
5.73110289
]
] | agm001733761 | [
[
0,
0,
0
],
[
2.20851818,
2.20851818,
2.865551445
],
[
0,
0,
2.865551445
],
[
0,
2.20851818,
0
],
[
2.20851818,
0,
0
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Y",
"Cu",
"Se",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.29238796,
0,
0
],
[
0,
0.29238796,
0
],
[
0,
0,
0.5299828
]
] | -25.85291 | [
0.084,
0.125,
0.228,
1.167,
1.167
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.908553 | 3.005936 | pbe | true | ca5317db1a1f8a032c75a9f407d0cce0_123_Y1Cu1Se1N2 |
[
"Cu",
"Na",
"Pb",
"Se"
] | 9 | A4B3CD | Cu3NaPbSe4 | Na1 Cu3 Pb1 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
6.1558086,
0,
0
],
[
0,
6.1558086,
0
],
[
0,
0,
6.1558086
]
] | agm005258883 | [
[
3.0779043,
3.0779043,
3.0779043
],
[
0,
3.0779043,
0
],
[
0,
0,
3.0779043
],
[
3.0779043,
0,
0
],
[
0,
0,
0
],
[
1.5152146748994542,
1.5152146748994542,
1.5152146748994542
],
[
4.640593925100546,
4.640593925100... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Se", "attached"... | [
"Na",
"Cu",
"Cu",
"Cu",
"Pb",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.4444444444444444
] | [
[
-1.347585,
0,
0
],
[
0,
-1.347585,
0
],
[
0,
0,
-1.347585
]
] | -31.754789 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00178435,
0.00178435,
0.00178435
],
[
-0.00178435,
-0.00178435,
0.00178435
],
[
0.00178435,
-0.00178435,
-0.00178435
],
... | -0.000002 | 7.185695 | pbe | true | e3b7b1c3666ec492e02b75d6704040d4_215_Na1Cu3Pb1Se4 |