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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Br",
"Ca",
"Li"
] | 4 | A2BC | BrCaLi2 | Li2 Ca1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
5.380911,
0,
0
],
[
2.6904555,
4.66000562,
0
],
[
2.6904555,
1.55333521,
4.39349543
]
] | agm003804674 | [
[
5.380911,
3.106670415,
2.196747715
],
[
8.0713665,
4.6600056225,
3.2951215725
],
[
0,
0,
0
],
[
2.6904555,
1.5533352075,
1.0983738575
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Br",
"Ca",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.4908501,
0,
0
],
[
0,
0.4908501,
0
],
[
0,
0,
0.4908501
]
] | -8.672876 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000076 | 3.747725 | pbe | true | a32b4d51fb78d908c40ca7cfe4b83db6_216_Li2Ca1Br1 |
[
"Cu",
"H",
"Li",
"O",
"P"
] | 54 | A13B8C3D2E | Cu2H8LiO13P3 | Cu4 H16 Li2 O26 P6 | 5 | [
1,
1,
1
] | 3 | [
[
6.80790538,
-0.0050922,
-0.00982899
],
[
-2.81601359,
8.85679679,
0.02921207
],
[
-2.42753421,
-1.65137778,
9.42978896
]
] | mp-781859 | [
[
0.7323454538040135,
5.6218982022641875,
5.788270891321846
],
[
0.8320121261959859,
1.5784286077358132,
3.6609011486781537
],
[
-2.861270907459136,
4.233448403300926,
9.085206888192571
],
[
-0.9107494762066574,
6.987022696700154,
8.026757525447975
],
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Li",
"Li",
"Cu",
"Cu",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O... | 2014-02-27 01:17:10 | [
0.07407407407407407,
0.2962962962962963,
0.037037037037037035,
0.48148148148148145,
0.1111111111111111
] | [] | -311.360774 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 3.147188 | pbe | true | 82de204bf82e80d7d17e1e01b0dd4bbe_2_Li2Cu4P6H16O26 |
[
"Cu",
"H",
"Mn",
"N",
"O"
] | 54 | A12B8C4D2E | CuH12Mn2N4O8 | Cu2 H24 Mn4 N8 O16 | 5 | [
1,
1,
1
] | 3 | [
[
6.47070867,
0,
-0.10827397
],
[
0,
11.74932551,
0
],
[
0.60873327,
0,
10.42687203
]
] | mp-746774 | [
[
2.362552519347951,
2.9373313775,
6.96652721431901
],
[
4.716889420652048,
8.8119941325,
3.3520708456809905
],
[
2.5531626168381343,
2.9373313775,
0.2257390473170732
],
[
4.526279323161865,
8.8119941325,
10.092859012682927
],
[
1.7979563676894499,... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Cu",
"Cu",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O... | 2014-01-28 08:45:36 | [
0.037037037037037035,
0.4444444444444444,
0.07407407407407407,
0.14814814814814814,
0.2962962962962963
] | [] | -277.720897 | [
1.173,
1.173,
4.478,
4.478,
0.006,
0.006,
0,
0,
0,
0,
0.001,
0,
0.001,
0,
0.002,
0.002,
0.002,
0.002,
0,
0,
0,
0,
-0.003,
-0.003,
-0.003,
-0.003,
0.001,
0.001,
0.001,
0.001,
-0.21,
-0.21,
-0.21,
-0.21,
0.312,
0.312,
0.312,
0.312,
0.382,
0... | [] | 12.532 | -0.765719 | pbe | true | e912387255ceabd94b47cc0240208b98_11_Mn4Cu2H24N8O16 |
[
"Cu",
"H",
"N",
"O",
"P"
] | 56 | A6B5CDE | CuH6NO5P | Cu4 H24 N4 O20 P4 | 5 | [
1,
1,
1
] | 3 | [
[
7.42025019,
0,
-0.60562922
],
[
0,
7.61870563,
0
],
[
-0.02112816,
0,
8.69515381
]
] | mp-733866 | [
[
4.2295027308292665,
2.3140313656763074,
-0.02635240601887247
],
[
6.879744394170733,
6.123384180676307,
7.813062386018873
],
[
3.169619299170734,
5.304674264323693,
8.115876996018873
],
[
0.5193776358292662,
1.4953214493236924,
0.2764622039811275
],
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",... | 2014-01-16 03:00:35 | [
0.07142857142857142,
0.42857142857142855,
0.07142857142857142,
0.35714285714285715,
0.07142857142857142
] | [] | -314.032851 | [
0.631,
0.631,
0.631,
0.631,
0.003,
0.003,
0.003,
0.003,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0.001,
0.001,
0.001,
0.077,
0.077,
0.077,
0.077,
0.068,
0.068,
0.068,
0.068,
0.023,
0.023,
... | [] | 3.828 | 1.599996 | pbe | true | a6ce7c20154f5bde554709015d00c707_14_Cu4P4H24N4O20 |
[
"Au",
"Ir",
"Re"
] | 3 | ABC | AuIrRe | Re1 Ir1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.90575655,
0.00195852,
-0.00124244
],
[
2.54767193,
4.19235243,
0.00124244
],
[
-3.35382372,
-2.75979233,
2.28075983
]
] | agm003813453 | [
[
-3.3496205080772734,
-2.757427032225966,
2.28075983
],
[
2.384545634426765,
1.3418691669328093,
-7.587656737340077e-21
],
[
5.064679633650509,
2.850076485293157,
-7.58132663079003e-21
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Ir",
"Re"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
11.903814,
-0.2122989,
-0.02648488
],
[
-0.2122989,
12.161609,
0.04707452
],
[
-0.02648488,
0.04707452,
12.317171
]
] | -23.857006 | [
0,
0,
0
] | [
[
0.00107994,
0.00060772,
0
],
[
0.02252347,
0.01267476,
0
],
[
-0.02360341,
-0.01328248,
0
]
] | -0.000003 | 1.410421 | pbe | true | 305e864f19221573ada9fe2d86852414_44_Re1Ir1Au1 |
[
"Cl",
"K",
"Rh"
] | 6 | A4BC | Cl4KRh | K1 Rh1 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.29337868,
4.29337868
],
[
4.29337868,
0,
4.29337868
],
[
4.29337868,
4.29337868,
0
]
] | agm005442270 | [
[
6.44006802,
6.44006802,
6.44006802
],
[
0,
0,
0
],
[
3.2123516957927287,
5.374405664207271,
5.374405664207271
],
[
5.374405664207271,
5.374405664207271,
3.2123516957927287
],
[
5.374405664207271,
3.2123516957927287,
5.374405664207271
],... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"K",
"Rh",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
1.3559358,
0,
0
],
[
0,
1.3559358,
0
],
[
0,
0,
1.3559358
]
] | -14.049389 | [
-0.001,
1.726,
0.453,
0.453,
0.453,
0.453
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00123348,
-0.00123348,
-0.00123348
],
[
-0.00123348,
-0.00123348,
0.00123348
],
[
-0.00123348,
0.00123348,
-0.00123348
],
[
0.00123348,
0.00123348,
0.00123348
]
] | 4.06253 | 1.155371 | pbe | true | 7ae33d3f35080270bc197bccda9371c4_216_K1Rh1Cl4 |
[
"Cu",
"H",
"Na",
"O",
"Se"
] | 17 | A10B2C2D2E | Cu2H2NaO10Se2 | Cu2 H2 Na1 O10 Se2 | 5 | [
1,
1,
1
] | 3 | [
[
4.16783326,
3.19656099,
-2.41804124
],
[
-4.15631099,
3.18883767,
2.42767237
],
[
-0.37514703,
0.01133186,
7.93339318
]
] | mp-722515 | [
[
-0.1818123799999998,
3.19836526,
3.971512155
],
[
-2.078155495,
1.594418835,
1.213836185
],
[
2.08391663,
1.598280495,
-1.20902062
],
[
-2.1069954543039193,
3.193564089296254,
7.414576558135984
],
[
1.7433706943039196,
3.2031664307037464,
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"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"]}] | [
"Na",
"Cu",
"Cu",
"H",
"H",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2022-04-30 19:35:16 | [
0.11764705882352941,
0.11764705882352941,
0.058823529411764705,
0.5882352941176471,
0.11764705882352941
] | [
[
1.05980481,
-0.42176767,
-0.25732604
],
[
-0.42176731,
0.90027867,
0.59631072
],
[
-0.25732656,
0.59631002,
0.56603323
]
] | -86.099266 | [
0,
-0.211,
-0.34,
0,
0,
-0.003,
-0.003,
-0.001,
-0.001,
-0.015,
-0.015,
-0.041,
-0.026,
-0.041,
-0.026,
-0.111,
-0.111
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01461325,
0.00424338,
0.03425167
],
[
-0.01461325,
-0.00424338,
-0.03425167
],
[
0.00956257,
-0.00352094,
-0.02730153
],
[
-0.00956257,
0.00352094,
0.02730153
],
... | -0.945 | 1.406448 | pbe | true | 4ddec2c5b4b70a077325d74bc1d6d8db_2_Na1Cu2H2Se2O10 |
[
"Cu",
"H",
"O",
"Pb",
"S"
] | 176 | A11B5C4DE | CuH5O11Pb4S | Cu8 H40 O88 Pb32 S8 | 5 | [
1,
1,
1
] | 3 | [
[
13.98850939,
0,
-2.54786088
],
[
0,
11.7352454,
0
],
[
0.06099511,
0,
14.7546094
]
] | mp-709886 | [
[
10.705769544443859,
5.792223983009908,
9.748321709058866
],
[
3.374232510556142,
11.659846683009908,
9.835731510941134
],
[
3.3437349555561418,
5.943021416990092,
2.4584268109411345
],
[
10.675271989443859,
0.075398716990092,
2.3710170090588654
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
... | 2013-12-28 04:48:26 | [
0.045454545454545456,
0.22727272727272727,
0.5,
0.18181818181818182,
0.045454545454545456
] | [] | -949.762666 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [] | 0 | 2.67432 | pbe | true | d3362399145523bdfc5904e810f7c270_14_Cu8H40Pb32S8O88 |
[
"Be",
"In"
] | 4 | A3B | BeIn3 | Be1 In3 | 2 | [
1,
1,
1
] | 3 | [
[
4.35360376,
-0.00749219,
0.01626176
],
[
2.97842227,
3.17536181,
0.01626176
],
[
1.4858413,
0.64197147,
6.72022163
]
] | agm004062797 | [
[
0,
0,
0
],
[
4.408933665,
1.9049205450000002,
3.376372575
],
[
6.563069167119642,
2.8356347010926743,
5.4896637113155125
],
[
2.2547981628803573,
0.9742063889073259,
1.2630814386844875
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.58938015,
-0.19305733,
-0.22393382
],
[
-0.19305733,
0.9527986,
-0.09675268
],
[
-0.22393414,
-0.09675282,
1.0833484
]
] | -10.660522 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00213807,
0.00092377,
0.00251179
],
[
-0.00213807,
-0.00092377,
-0.00251179
]
] | 0 | 1.527295 | pbe | true | bab72473e5fde31b2437a3bf33b0ed13_12_Be1In3 |
[
"Cl",
"La",
"Pt"
] | 4 | A2BC | ClLaPt2 | La1 Pt2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.69745581,
0,
0
],
[
0,
3.69831018,
0
],
[
0,
0,
7.50224426
]
] | agm003980648 | [
[
0,
0,
4.269455862023087
],
[
0,
0,
0.3551542926848924
],
[
1.848727905,
1.84915509,
0.8613868296941573
],
[
1.848727905,
1.84915509,
5.767369405597863
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Cl",
"Pt",
"Pt",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.424813,
0,
0
],
[
0,
2.389854,
0
],
[
0,
0,
2.2787845
]
] | -22.517168 | [
0,
0,
0,
0
] | [
[
0,
0,
0.0050263
],
[
0,
0,
0.00021284
],
[
0,
0,
-0.00219984
],
[
0,
0,
-0.0030393
]
] | -0 | 2.973359 | pbe | true | 488c46a2e66f2290e19da23546ee09d1_99_La1Pt2Cl1 |
[
"Bi",
"Se"
] | 4 | AB | BiSe | Bi2 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
4.91956709,
-0.00127492,
0
],
[
-2.46088787,
4.26171624,
0
],
[
0,
0,
18.82383227
]
] | agm2000111176 | [
[
-0.0020889415162292104,
2.8472355926655437,
10.952652265210858
],
[
0.0006280777905035901,
2.8475520406144486,
7.871180004789142
],
[
2.460449928888664,
1.426818421604828,
7.500000009313275
],
[
-0.0010531392112675005,
0.007052613496030801,
11.3238322606... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.03995093,
-0.00169014,
0.01154749
],
[
-0.00169022,
0.04271746,
0.00008647
],
[
0.01154735,
0.00008655,
-0.05071235
]
] | -15.174349 | [
0,
0,
0,
0
] | [
[
-0.00004875,
0.0020846,
-0.00193719
],
[
-0.00009058,
0.00182459,
0.00193673
],
[
-0.00069392,
-0.001856,
0.00075743
],
[
0.00083325,
-0.00205319,
-0.00075697
]
] | -0 | -0.026411 | pbe | true | e5a735fca2be5e7b2ad4b8185bcd83d8_164_Bi2Se2 |
[
"Cl",
"La",
"Re"
] | 4 | A2BC | ClLaRe2 | La1 Re2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.33987894,
0,
0
],
[
0,
4.13755352,
0
],
[
0,
0,
6.03565186
]
] | agm003983787 | [
[
0,
0,
0
],
[
1.66993947,
2.06877676,
0
],
[
1.66993947,
0,
3.01782593
],
[
0,
2.06877676,
3.01782593
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Re",
"Re",
"Cl",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.4234889,
0,
0
],
[
0,
2.525904,
0
],
[
0,
0,
2.6125612
]
] | -30.79423 | [
0,
0.002,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003223 | 3.717307 | pbe | true | 585cfa8b7b70875a4ebd008e4e8ffbce_47_La1Re2Cl1 |
[
"Cl",
"La",
"Rh"
] | 3 | ABC | ClLaRh | La1 Rh1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.61660192,
0,
0
],
[
2.30830096,
3.99809454,
0
],
[
2.30830096,
1.33269818,
3.76943968
]
] | agm003988626 | [
[
2.30830096,
1.33269818,
0.94235992
],
[
0,
0,
0
],
[
4.61660192,
2.66539636,
1.88471984
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Cl",
"La",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.4961536,
0,
0
],
[
0,
3.4961536,
0
],
[
0,
0,
3.4961536
]
] | -15.77699 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000241 | 4.525297 | pbe | true | 5d905d4787370367fbff91968077428d_216_La1Rh1Cl1 |
[
"Bi",
"Se"
] | 10 | A3B2 | Bi2Se3 | Bi4 Se6 | 2 | [
1,
1,
1
] | 3 | [
[
5.4759603,
0,
0
],
[
0,
12.15858532,
0
],
[
0,
0,
19.52035274
]
] | agm2000027295 | [
[
2.73798015,
5.988462677882059,
9.76017637
],
[
2.73798015,
12.06775533788206,
9.76017637
],
[
0,
4.297774305450834,
9.76017637
],
[
0,
10.377066965450833,
9.76017637
],
[
3.615738473406312,
10.374207874112836,
12.020352709823126
],
[
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"Bi",
"Bi",
"Bi",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
0.08099444,
0,
0
],
[
0,
0.1080379,
0
],
[
0,
0,
-0.02761327
]
] | -33.92639 | [
-0.009,
-0.009,
0,
0,
0.057,
0.057,
0.057,
0.057,
0.013,
0.013
] | [
[
0,
-0.00101981,
0
],
[
0,
-0.00101981,
0
],
[
0,
0.00079775,
0
],
[
0,
0.00079775,
0
],
[
-0.0028609,
0.00194873,
-0.00176437
],
[
0.0028609,
0.00194873,
0.00176437
],
[
-0.0028609,
0.00194873,
0.00176437
... | 0.392669 | 9.014314 | pbe | true | 93843acfcaffa1904cd8d744d87a1df2_27_Bi4Se6 |
[
"Bi",
"Sm"
] | 4 | A3B | BiSm3 | Sm3 Bi1 | 2 | [
1,
1,
1
] | 3 | [
[
4.08299914,
0,
0
],
[
0,
5.55839718,
0
],
[
-2.04149957,
-2.77919859,
5.62030312
]
] | agm001283648 | [
[
0,
5.460483290059682,
0
],
[
-0.0000020414995698826035,
2.021032436472395,
3.1077558275011166
],
[
0,
-0.23855101020541136,
5.62030312
],
[
2.04150161149957,
-0.7581717119247852,
2.512547292498883
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Bi",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.0757426,
0,
0
],
[
0,
0.9998156,
0
],
[
0,
0,
0.99728185
]
] | -19.482054 | [
0,
0,
0,
0
] | [
[
0,
-0.00101057,
0
],
[
0,
0.00025603,
0.00230706
],
[
0,
0.0004985,
0
],
[
0,
0.00025603,
-0.00230706
]
] | 0 | 3.010105 | pbe | true | 6d0ee19b4e52b5978229d28e122b5792_44_Sm3Bi1 |
[
"Bi",
"Tb"
] | 4 | A3B | BiTb3 | Bi1 Tb3 | 2 | [
1,
1,
1
] | 3 | [
[
-2.3694387,
2.3694387,
5.30753368
],
[
2.3694387,
-2.3694387,
5.30753368
],
[
2.3694387,
2.3694387,
-5.30753368
]
] | mp-1187275 | [
[
0,
2.3694434388774,
2.65376684
],
[
2.3694434388774,
0,
2.65376684
],
[
0,
0,
5.30753368
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}] | [
"Tb",
"Tb",
"Tb",
"Bi"
] | 2019-01-11 14:57:46 | [
0.25,
0.75
] | [
[
0.51982927,
0,
0
],
[
0,
0.51982927,
0
],
[
0,
0,
0.00813602
]
] | -19.167035 | [
0.007,
0.007,
0.013,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.026 | 4.684144 | pbe | true | 42b61776b1c356b7890a24a72a44d1b0_139_Tb3Bi1 |
[
"Cl",
"La",
"Rh"
] | 6 | A3B2C | Cl2La3Rh | La3 Rh1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.97457811,
0,
-0.76160651
],
[
-0.41200021,
5.72720733,
-2.1500993
],
[
-0.60438756,
-0.47317155,
7.59772406
]
] | agm005672137 | [
[
2.1208123628853723,
3.553224971475699,
0.316021613178008
],
[
0,
0,
0
],
[
0.8373779771146277,
1.7008108085243008,
4.369996636821992
],
[
-0.206000105,
2.863603665,
-1.07504965
],
[
0.5658975930914275,
4.431423255977825,
2.953237148996017... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"La",
"La",
"La",
"Rh",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
[
1.5749825,
0.00100014,
-0.01111165
],
[
0.00100014,
1.5051233,
0.0052189
],
[
-0.01111165,
0.0052189,
1.5191247
]
] | -33.840605 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00107551,
-0.00218449,
-0.00561272
],
[
0,
0,
0
],
[
0.00107551,
0.00218449,
0.00561272
],
[
0,
0,
0
],
[
-0.0000152,
-0.00003086,
-0.0000793
],
[
0.0000152,
0.00003086,
0.0000793
]
] | 0.000067 | 6.337847 | pbe | true | 3aab16b7e489351f6ea76a3201eaf29b_71_La3Rh1Cl2 |
[
"Br",
"Sb"
] | 5 | A4B | BrSb4 | Sb4 Br1 | 2 | [
1,
1,
1
] | 3 | [
[
-3.43179628,
3.43179628,
3.43179628
],
[
3.43179628,
-3.43179628,
3.43179628
],
[
3.43179628,
3.43179628,
-3.43179628
]
] | agm005410675 | [
[
-1.71589814,
1.71589814,
1.71589814
],
[
1.71589814,
1.71589814,
1.71589814
],
[
1.71589814,
-1.71589814,
1.71589814
],
[
1.71589814,
1.71589814,
-1.71589814
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
0.323772,
0,
0
],
[
0,
0.323772,
0
],
[
0,
0,
0.323772
]
] | -15.418782 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 5.714042 | pbe | true | 506844aabafcc21c17fcb4606deaba74_229_Sb4Br1 |
[
"Br",
"Ca",
"Mg"
] | 4 | A2BC | BrCa2Mg | Ca2 Mg1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
6.51125824,
0.01447806,
0.01866985
],
[
1.88680379,
6.23190696,
-0.01866988
],
[
-3.07355262,
-4.63635781,
3.38445003
]
] | agm003823151 | [
[
3.8183683174999996,
-0.7493436199999999,
1.7015599325
],
[
5.0324827592246075,
1.3928210390610385,
3.384450001043193
],
[
4.491057665775394,
3.340398680938962,
-1.60431929992756e-8
],
[
1.5061410925,
2.3593708299999996,
1.6828900675
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Br",
"Ca",
"Ca",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.52725554,
-0.08820292,
0.04093278
],
[
-0.08820292,
0.5802371,
-0.05503214
],
[
0.04093278,
-0.05503214,
0.57027364
]
] | -9.331274 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00149844,
-0.00111452,
0
],
[
0.00149844,
0.00111452,
0
],
[
0,
0,
0
]
] | -0.000013 | 3.142831 | pbe | true | b1b9027f01f6096ea134e6a142a44038_71_Ca2Mg1Br1 |
[
"Ca",
"Mn"
] | 5 | A4B | CaMn4 | Ca1 Mn4 | 2 | [
1,
1,
1
] | 3 | [
[
-3.08648936,
3.08648936,
3.08648936
],
[
3.08648936,
-3.08648936,
3.08648936
],
[
3.08648936,
3.08648936,
-3.08648936
]
] | agm005414110 | [
[
0,
0,
0
],
[
-1.54324468,
1.54324468,
1.54324468
],
[
1.54324468,
1.54324468,
1.54324468
],
[
1.54324468,
-1.54324468,
1.54324468
],
[
1.54324468,
1.54324468,
-1.54324468
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Mn",
"Mn",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
1.6730753,
0,
0
],
[
0,
1.6730753,
0
],
[
0,
0,
1.6730753
]
] | -30.054489 | [
-0.16,
3.72,
3.72,
3.72,
3.72
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 15.39626 | 7.674546 | pbe | true | c0ca564bffaee7637b1325acd28d6099_229_Ca1Mn4 |
[
"Ca",
"Mo"
] | 4 | A3B | CaMo3 | Ca1 Mo3 | 2 | [
1,
1,
1
] | 3 | [
[
4.78266062,
0,
0
],
[
0,
4.78266062,
0
],
[
0,
0,
3.08472069
]
] | agm004137876 | [
[
2.39133031,
0,
1.542360345
],
[
2.39133031,
2.39133031,
0
],
[
0,
2.39133031,
1.542360345
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Mo",
"Mo",
"Mo",
"Ca"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
4.239865,
0,
0
],
[
0,
4.239865,
0
],
[
0,
0,
4.124869
]
] | -31.196254 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000107 | 4.018466 | pbe | true | 21a4d59a89ee1e3622d7c977c208bf28_123_Ca1Mo3 |
[
"Cu",
"Li",
"Mn",
"O",
"Ti"
] | 28 | A16B4C3D3E2 | Cu3Li4Mn2O16Ti3 | Cu3 Li4 Mn2 O16 Ti3 | 5 | [
1,
1,
1
] | 3 | [
[
5.89400624,
0.00556835,
-0.1023416
],
[
-2.9421101,
5.10633347,
0.00468564
],
[
-0.1643301,
-0.08640972,
9.54447181
]
] | mp-752500 | [
[
-0.13724811951058094,
3.3375395325286368,
8.531172107311589
],
[
2.6978927946647695,
4.974747743288397,
9.326354427954803
],
[
2.81037608625482,
5.038930415410417,
4.625895098247241
],
[
2.9067390508877677,
1.682822635046602,
3.7592210638986794
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Mn",
"Mn",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2015-01-07 10:05:48 | [
0.10714285714285714,
0.14285714285714285,
0.07142857142857142,
0.5714285714285714,
0.10714285714285714
] | [] | -188.104289 | [
0,
0.004,
0,
0.001,
0.042,
0.042,
0.024,
3.334,
3.283,
-0.629,
0.614,
0.126,
0.062,
-0.045,
-0.101,
-0.094,
0.082,
-0.026,
-0.131,
-0.15,
-0.033,
0.006,
0.059,
-0.044,
0.118,
-0.106,
0.02,
-0.109
] | [] | 6.349 | 2.847589 | pbe | true | d1c8c5d3f5fb6c8e0b660b53bfa80821_1_Li4Ti3Mn2Cu3O16 |
[
"Cu",
"Li",
"Mn",
"O",
"V"
] | 20 | A12B4C2DE | CuLi2MnO12V4 | Li2 Mn1 V4 Cu1 O12 | 5 | [
1,
1,
1
] | 3 | [
[
4.85263664,
5.16377269,
0.05841869
],
[
-4.85263664,
5.16377269,
0.05841869
],
[
0,
2.14302205,
5.28606325
]
] | agm005284299 | [
[
-2.796138340650797,
6.235283715,
2.7014503149999998
],
[
2.812830925428733,
5.16377269,
0.05841869
],
[
3.876471130540717,
6.235283715000001,
2.7014503149999998
],
[
-0.8878219977425569,
7.15599167296253,
0.1707252302092504
],
[
0.915179998486083... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"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"]}] | [
"Li",
"Li",
"Mn",
"V",
"V",
"V",
"V",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.05,
0.1,
0.05,
0.6,
0.2
] | [
[
1.4173558,
0,
0
],
[
0,
1.0227195,
0.0934421
],
[
0,
0.09344241,
0.7914705
]
] | -140.496316 | [
-0.001,
-0.001,
4.578,
0.182,
0.702,
0.182,
0.702,
-0.17,
-0.021,
-0.019,
-0.049,
-0.029,
-0.019,
-0.032,
-0.029,
-0.045,
-0.032,
-0.021,
-0.045,
-0.049
] | [
[
0.00266856,
0,
0
],
[
-0.00227134,
0,
0
],
[
0.00107494,
0,
0
],
[
-0.0007146,
-0.00214235,
0.00197557
],
[
-0.00075324,
-0.00433257,
0.00125712
],
[
-0.0007146,
0.00214235,
-0.00197557
],
[
-0.00075324,
0.0043... | 5.999904 | 5.790767 | pbe | true | 1aa5564cc647a585b45b0c9fd1732b14_5_Li2Mn1V4Cu1O12 |
[
"Cu",
"Li",
"Nb",
"O",
"Te"
] | 28 | A16B4C3D3E2 | Cu3Li4Nb3O16Te2 | Cu3 Li4 Nb3 O16 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
6.23955507,
0.08271145,
0.03692017
],
[
-3.04814563,
5.27940907,
0.00000487
],
[
0.05954507,
0.03439219,
10.58454068
]
] | mp-774886 | [
[
0.09437988939909082,
3.5742292745078847,
9.59025638623152
],
[
0.005814967230873899,
0.0034323743537026997,
0.005601684809075199
],
[
0.1006498407402124,
0.0581630699995824,
5.059904924500535
],
[
3.2496086034637828,
1.87628418386526,
4.268357470589041
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Li",
"Li",
"Li",
"Li",
"Nb",
"Nb",
"Nb",
"Cu",
"Cu",
"Cu",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-20 12:56:34 | [
0.10714285714285714,
0.14285714285714285,
0.10714285714285714,
0.5714285714285714,
0.07142857142857142
] | [] | -183.033586 | [
0,
-0.001,
0,
0,
-0.012,
-0.008,
-0.008,
0.516,
0.523,
0.261,
-0.001,
0.011,
0.012,
0.072,
0.147,
0.132,
0.021,
0.012,
0.025,
0.025,
0.074,
0.001,
0.013,
0.013,
0.023,
0.027,
0.001,
0.028
] | [] | 1.907 | 3.514555 | pbe | true | f1fca48c5ccfcd1a246adba9b6575713_8_Li4Nb3Cu3Te2O16 |
[
"Cu",
"Li",
"Ni",
"O",
"Sb"
] | 28 | A16B4C3D3E2 | Cu2Li4Ni3O16Sb3 | Cu2 Li4 Ni3 O16 Sb3 | 5 | [
1,
1,
1
] | 3 | [
[
6.06270084,
0.01942535,
-0.11111601
],
[
-3.0144966,
5.22145561,
-0.00079225
],
[
-0.1809671,
-0.1059764,
9.6669842
]
] | mp-754442 | [
[
-0.11211096018699651,
3.414044602985982,
8.523389345313516
],
[
2.6370247212138263,
5.001569494427434,
9.424836987069346
],
[
2.840274945637787,
5.1199987342183135,
4.760973838527998
],
[
2.9239795224754475,
1.688238469294639,
3.8167365850699992
],
[... | [{"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": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Li",
"Li",
"Li",
"Li",
"Cu",
"Cu",
"Ni",
"Ni",
"Ni",
"Sb",
"Sb",
"Sb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-26 18:55:12 | [
0.07142857142857142,
0.14285714285714285,
0.10714285714285714,
0.5714285714285714,
0.10714285714285714
] | [] | -150.680765 | [
-0.011,
0.003,
-0.001,
0.002,
0.81,
-0.8,
1.736,
-1.52,
-1.506,
-0.004,
-0.004,
0.001,
0.094,
0.046,
0.035,
0.013,
0.087,
0.092,
0.155,
0.155,
-0.01,
0.339,
-0.211,
-0.212,
0.045,
-0.045,
-0.264,
-0.045
] | [] | -1.02 | 3.790954 | pbe | true | 4193f24fd9b71a5e97159c70dc0ad586_1_Li4Cu2Ni3Sb3O16 |
[
"Cu",
"Li",
"Ni",
"O",
"W"
] | 28 | A16B4C3D3E2 | Cu3Li4Ni3O16W2 | Cu3 Li4 Ni3 O16 W2 | 5 | [
1,
1,
1
] | 3 | [
[
5.93399433,
0.08951654,
0.17323455
],
[
-2.889684,
5.00440902,
0.00007768
],
[
0.28133937,
0.16305862,
9.8566947
]
] | mp-773508 | [
[
0.2781432540411062,
3.4963551088124913,
9.008393567598443
],
[
3.3108465014236774,
5.249987271941436,
9.897376676353712
],
[
0.20172484336189736,
0.11714141691527538,
4.810644543642124
],
[
3.2005938788424615,
1.8473100428387437,
4.195768619483909
],
... | [{"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": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Li",
"Li",
"Li",
"Li",
"Cu",
"Cu",
"Cu",
"Ni",
"Ni",
"Ni",
"W",
"W",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-19 15:59:31 | [
0.10714285714285714,
0.14285714285714285,
0.10714285714285714,
0.5714285714285714,
0.07142857142857142
] | [] | -159.59357 | [
0.006,
0.003,
0.001,
0.003,
0.019,
0.02,
0.371,
1.741,
1.652,
1.646,
0.069,
0.027,
0.034,
0.014,
0.044,
0.026,
-0.006,
0.034,
0.037,
0.037,
-0.002,
0.024,
0.19,
0.193,
-0.003,
0.036,
0.053,
0.037
] | [] | 6.306 | 2.633715 | pbe | true | 82c5eb58d49a7d5154dc65eb56c84b5d_8_Li4Cu3Ni3W2O16 |
[
"Br",
"Ca",
"Mo"
] | 4 | A2BC | Br2CaMo | Ca1 Mo1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
3.56627019,
0,
0
],
[
0,
4.22226594,
0.00883049
],
[
0,
2.09584194,
7.48703148
]
] | agm003897252 | [
[
1.783135095,
5.5296989578241,
5.305426465471047
],
[
0,
3.4208931664590945,
3.7047451383369023
],
[
0,
5.532650476873445,
7.137803960781803
],
[
1.783135095,
1.3120270778849412,
2.5916792855399313
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Mo",
"Ca",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2012907,
0,
0
],
[
0,
1.3175857,
-0.02392821
],
[
0,
-0.02392812,
1.4667592
]
] | -17.244956 | [
1.633,
0.012,
0.024,
-0.005
] | [
[
0,
0.00137579,
-0.00449246
],
[
0,
0.00073456,
0.00154314
],
[
0,
-0.00262569,
-0.00302426
],
[
0,
0.00051535,
0.00597358
]
] | 1.942604 | 1.284127 | pbe | true | ba2f98dbacee8ca41817d4e3e014646d_6_Ca1Mo1Br2 |
[
"Co",
"Re",
"Rh"
] | 4 | A2BC | Co2ReRh | Co2 Re1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
4.22893302,
0,
0
],
[
0,
2.60104499,
-0.01077776
],
[
0,
0.57577474,
4.76944689
]
] | agm004168988 | [
[
0,
0.19180071484680644,
0.0351040807205219
],
[
0,
1.3966091501531936,
2.344230484279478
],
[
2.11446651,
0.7942049325,
1.1896672825
],
[
2.11446651,
2.3826147975,
3.5690018475
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Co",
"Co",
"Re",
"Rh"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
9.120664,
0,
0
],
[
0,
9.357501,
-0.228199
],
[
0,
-0.22819941,
9.495837
]
] | -32.990511 | [
1.404,
1.404,
0.072,
0.274
] | [
[
0,
-0.00232987,
-0.00341276
],
[
0,
0.00232987,
0.00341276
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.115803 | 5.231285 | pbe | true | 973e298be3a6a42bda00835dc6f3a172_10_Co2Re1Rh1 |
[
"Cu",
"Mg",
"Nb",
"O",
"Ti"
] | 20 | A12B3C2D2E | Cu3MgNb2O12Ti2 | Cu3 Mg1 Nb2 O12 Ti2 | 5 | [
1,
1,
1
] | 3 | [
[
-3.7799827,
3.78083041,
3.79059993
],
[
3.780015,
-3.7808897,
3.79069218
],
[
3.78452663,
3.78537207,
-3.79065879
]
] | mp-2230186 | [
[
0,
0,
0
],
[
-1.88999135,
1.890415205,
1.895299965
],
[
1.8900075,
-1.89044485,
1.89534609
],
[
1.892263315,
1.892686035,
-1.895329395
],
[
1.8922794649999999,
1.8926563900000002,
1.8953166599999998
],
[
0.00001614999999999256,
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Mg",
"Ti",
"Ti",
"Nb",
"Nb",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2022-04-30 17:53:34 | [
0.15,
0.05,
0.1,
0.6,
0.1
] | [
[
-1.21952687,
1.3703202,
-0.04745119
],
[
1.37031973,
-0.03108222,
-0.03817815
],
[
-0.04745071,
-0.03817824,
-0.76822157
]
] | -150.56993 | [
-0.001,
-0.011,
-0.011,
-0.023,
-0.024,
0.25,
0.244,
0.258,
0.03,
0.025,
0.025,
0.024,
0.024,
0.022,
0.022,
0.024,
0.024,
0.025,
0.025,
0.03
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02905588,
0.01997592,
-0.00018665
],
[
0.00844443,
-0.0... | 0.982 | 5.019966 | pbe | true | 35f962330c38fc13d397859112663b88_12_Mg1Ti2Nb2Cu3O12 |
[
"Cu",
"Mg",
"O",
"P",
"Ti"
] | 36 | A12B3CDE | CuMgO12P3Ti | Cu2 Mg2 O24 P6 Ti2 | 5 | [
1,
1,
1
] | 3 | [
[
8.47995127,
-0.20806392,
-0.14509907
],
[
4.30139947,
7.31100749,
-0.14509912
],
[
4.30139937,
2.39040498,
6.91070493
]
] | mp-1043770 | [
[
17.01456977941597,
9.455458887134212,
6.594083105909447
],
[
8.47319472441597,
4.7087846121342105,
3.2838297359094466
],
[
2.449912357375584,
1.36148288628912,
0.9494760018130559
],
[
10.991287412375584,
6.10815716128912,
4.259729371813056
],
[
6... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Mg",
"Mg",
"Ti",
"Ti",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2017-12-04 10:08:03 | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.16666666666666666,
0.05555555555555555
] | [] | -256.152657 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 1.839757 | pbe | true | d41ca0e09e5d1d74ae7db3fb377a89d5_161_Mg2Ti2Cu2P6O24 |
[
"Cu",
"Mg",
"O",
"Se",
"Tl"
] | 16 | A10B2C2DE | Cu2MgO10Se2Tl | Cu2 Mg1 O10 Se2 Tl1 | 5 | [
1,
1,
1
] | 3 | [
[
4.4583874,
3.20512085,
-2.59673497
],
[
-4.45834669,
3.2049683,
2.59676218
],
[
-0.7962074,
0.00002153,
8.68258254
]
] | mp-2232902 | [
[
0.42968721095639734,
3.204965299906157,
1.0776417937039298
],
[
-0.37214464040665607,
3.2056221065078807,
4.623926936940137
],
[
2.222139680719948,
4.8065068843931655,
-1.2367167304989597
],
[
2.222111162062051,
1.6038029528131892,
-1.2368408723074484
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Mg",
"Tl",
"Cu",
"Cu",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2022-05-01 01:48:57 | [
0.125,
0.0625,
0.625,
0.125,
0.0625
] | [
[
2.97147378,
0.1477557,
-0.7205014
],
[
0.14775572,
3.66938111,
0.21790849
],
[
-0.72050163,
0.21790848,
2.92204171
]
] | -81.987072 | [
0.004,
0.004,
0.268,
0.266,
0.007,
0.005,
0.002,
0.007,
0.017,
0.009,
0.033,
0.034,
0.022,
0.023,
0.124,
0.097
] | [
[
0.00560044,
-0.00167814,
-0.02793231
],
[
-0.01139723,
-0.00006778,
-0.00663151
],
[
0.01281313,
0.00527615,
-0.0025064
],
[
0.01489564,
-0.00809151,
-0.00386867
],
[
-0.01100509,
-0.00884654,
0.0105935
],
[
0.01701749,
0.0098... | 0.922 | 2.027379 | pbe | true | 34da069e81c9745235f81d146ba03d4e_8_Mg1Tl1Cu2Se2O10 |
[
"Br",
"Ca",
"Na"
] | 5 | A2B2C | Br2Ca2Na | Na1 Ca2 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
5.07541301,
0,
0
],
[
0,
5.07541301,
0
],
[
2.5377065,
2.5377065,
7.02727979
]
] | agm002935493 | [
[
0,
0,
0
],
[
2.5377065036725406,
2.5377065036725406,
1.8656853010963177
],
[
5.075413006327459,
5.075413006327459,
5.161594488903682
],
[
5.0754130075,
2.5377065025,
3.513639895
],
[
2.5377065025,
5.0754130075,
3.513639895
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Na",
"Ca",
"Ca",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.74624777,
0,
0
],
[
0,
0.74624777,
0
],
[
0,
0,
0.48084727
]
] | -13.976246 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00009231
],
[
0,
0,
-0.00009231
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 2.069076 | pbe | true | c2ddce4b68a64f92f321485939c418c6_139_Na1Ca2Br2 |
[
"Br",
"Ca",
"Re"
] | 4 | A2BC | BrCa2Re | Ca2 Re1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
6.39811823,
-0.00001957,
0
],
[
3.5591936,
5.31677137,
0
],
[
-4.97865237,
-2.65837401,
3.0136332
]
] | agm003824432 | [
[
4.978655915,
2.6583759,
0
],
[
0,
0,
0
],
[
1.7795985724999999,
2.65838663,
1.5068166
],
[
3.1990608874999995,
-0.000008840000000231996,
1.5068166
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Re",
"Ca",
"Ca",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.1255643,
0.02770672,
0.00000244
],
[
0.02770672,
2.0884688,
0.0000013
],
[
0.00000244,
0.0000013,
2.0736852
]
] | -16.244336 | [
1.924,
-0.033,
-0.044,
0.039
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.104441 | 3.928718 | pbe | true | 3c6da66e46e4ba019e5872418ad79102_119_Ca2Re1Br1 |
[
"Cu",
"Mn",
"O",
"P",
"Zr"
] | 71 | A48B12C8D2E | Cu2MnO48P12Zr8 | Zr8 Mn1 Cu2 P12 O48 | 5 | [
1,
1,
1
] | 3 | [
[
9.02263853,
-0.02782417,
-0.01156207
],
[
-4.50900332,
7.87405278,
0.01299256
],
[
-4.51496521,
-2.60360296,
14.76234272
]
] | agm005284837 | [
[
-2.294937236283223,
-0.9581031134735839,
10.073076427702556
],
[
-2.2303981279111578,
3.7172047374481374,
8.476796738805552
],
[
-2.2232559907665213,
4.176308767737411,
2.657134479791661
],
[
2.2624676085726665,
0.8168542279985056,
1.038236047135066
],... | [{"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": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"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"]}] | [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Mn",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",... | 2023-11-16 06:57:59 | [
0.028169014084507043,
0.014084507042253521,
0.676056338028169,
0.16901408450704225,
0.11267605633802817
] | [
[
0.43671548,
-0.02337701,
-0.01814245
],
[
-0.02337697,
0.4144917,
0.00242059
],
[
-0.01814226,
0.00242045,
0.43940535
]
] | -569.966562 | [
0,
0,
0,
0.001,
0,
0,
0.001,
0,
4.693,
0.062,
0.062,
0,
0,
0,
0,
0,
0.002,
0,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.001,
0.001,
0.001,
0,
0,
0.001,
0,
0,
0,
0.001,
0,
0.001,
0,
0.001,
0,
0,
0,
0,
0,
0.001,
0.001,
0,
0,... | [
[
-0.00166229,
-0.0006613,
-0.00111363
],
[
0.00016326,
-0.00205366,
0.00256551
],
[
-0.00103846,
0.00325915,
0.00086811
],
[
0.00187072,
-0.00048289,
-0.00302201
],
[
-0.00016326,
0.00205366,
-0.00256551
],
[
0.00166229,
0.0006... | 5.14926 | 0 | pbe | true | f72e9f47122bcfd014da44a0cb96e9a5_2_Zr8Mn1Cu2P12O48 |
[
"Br",
"Ca",
"Te"
] | 3 | ABC | BrCaTe | Ca1 Te1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.99786457,
0,
0
],
[
-1.99893228,
3.46225228,
0
],
[
0,
0,
8.07792999
]
] | agm004261522 | [
[
1.9989323066559896,
1.1540840817924922,
2.506561319513425
],
[
-1.6655989710850325e-8,
2.3081681982075075,
4.747753995470261
],
[
0,
0,
0.8236147557956136
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Ca",
"Te",
"Br"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.4952106,
0,
0
],
[
0,
0.4952106,
0
],
[
0,
0,
0.38164362
]
] | -10.657408 | [
0,
0,
0
] | [
[
0,
0,
-0.00233219
],
[
0,
0,
-0.00282466
],
[
0,
0,
0.00515686
]
] | 0.000012 | 1.528689 | pbe | true | cc48f0271baade8621e901c678c11ac8_156_Ca1Te1Br1 |
[
"Cl",
"Ir"
] | 4 | AB | ClIr | Ir2 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
9.64275272,
0.05204367,
0.03060362
],
[
9.13865565,
3.07739523,
0.03060362
],
[
9.13865565,
1.52272204,
2.67443743
]
] | agm003852299 | [
[
14.18400620516716,
2.363400012017461,
1.3897676218298465
],
[
6.7560418098328405,
1.1257206929825387,
0.6619658806701533
],
[
27.195098617672684,
4.531364092072195,
2.6646116044099473
],
[
21.66501341732732,
3.609917552927805,
2.1227665680900523
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.71975505,
0.08065154,
0.04742613
],
[
0.08065154,
0.24916121,
0.00790234
],
[
0.04742613,
0.00790234,
0.24036957
]
] | -20.105459 | [
0,
0,
0,
0
] | [
[
-0.00142665,
-0.00023771,
-0.00013978
],
[
0.00142665,
0.00023771,
0.00013978
],
[
-0.00831619,
-0.00138568,
-0.00081483
],
[
0.00831619,
0.00138568,
0.00081483
]
] | -0.000031 | 3.687272 | pbe | true | 6164e8c2c145f5a618897f04081d6ae7_166_Ir2Cl2 |
[
"Cu",
"Mo",
"O",
"Sr",
"Y"
] | 26 | A7B2C2DE | Cu2MoO7Sr2Y | Sr4 Y2 Cu4 Mo2 O14 | 5 | [
1,
1,
1
] | 3 | [
[
11.89327507,
3.87995695,
-0.00474467
],
[
-11.89327507,
3.87995695,
-0.00474467
],
[
0,
3.87377595,
3.96345319
]
] | agm005279425 | [
[
-2.582141933415408,
5.967286214485752,
3.85595570243771
],
[
2.5089025508705953,
5.822289128718266,
0.0746786059228781
],
[
-2.5089025508705953,
5.822289128718266,
0.0746786059228781
],
[
2.582141933415408,
5.967286214485752,
3.85595570243771
],
[
... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Y",
"Y",
"Cu",
"Cu",
"Cu",
"Cu",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.15384615384615385,
0.07692307692307693,
0.5384615384615384,
0.15384615384615385,
0.07692307692307693
] | [
[
0.47221178,
0,
0
],
[
0,
0.49167538,
0.02127884
],
[
0,
0.02127871,
0.44610888
]
] | -171.147399 | [
0.002,
0.004,
0.004,
0.002,
0,
0,
-0.001,
-0.004,
-0.004,
-0.001,
1.768,
0.646,
0.023,
-0.006,
-0.001,
0,
0,
-0.001,
0,
-0.001,
-0.001,
0,
0.023,
-0.006,
-0.006,
0.023
] | [
[
-0.00166668,
0.00029071,
0.00049034
],
[
0.00108374,
-0.00039345,
0.00089055
],
[
-0.00108374,
-0.00039345,
0.00089055
],
[
0.00166668,
0.00029071,
0.00049034
],
[
-0.00006006,
-0.0000265,
0.00151608
],
[
0.00006006,
-0.000026... | 2.68595 | 6.672947 | pbe | true | 9c722185437619841f0a38e8f18e4d5f_8_Sr4Y2Cu4Mo2O14 |
[
"Co",
"Re",
"Sc"
] | 4 | A2BC | CoReSc2 | Sc2 Co1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
4.52819828,
0,
0
],
[
2.26409914,
3.92153474,
0
],
[
2.26409914,
1.30717825,
3.69725841
]
] | agm002183906 | [
[
0,
0,
0
],
[
4.52819828,
2.614356495,
1.848629205
],
[
6.79229742,
3.9215347424999996,
2.7729438075
],
[
2.26409914,
1.3071782475,
0.9243146025
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Re",
"Co"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.3654811,
0,
0
],
[
0,
2.3654811,
0
],
[
0,
0,
2.3654811
]
] | -32.359999 | [
-0.034,
-0.034,
0.171,
0.409
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.498563 | 5.915397 | pbe | true | cc01c6ca20ed4f297bed728ebbdefb77_225_Sc2Co1Re1 |
[
"Co",
"Re",
"Tl"
] | 4 | A2BC | CoReTl2 | Tl2 Co1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
4.63823856,
0.01969838,
0
],
[
-0.02476988,
4.63821425,
0
],
[
0,
0,
3.30360696
]
] | agm004089598 | [
[
2.31911928,
0.00984919,
1.65180348
],
[
-0.01238494,
2.319107125,
1.65180348
],
[
0,
0,
0
],
[
2.3067343399999998,
2.328956315,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"Re",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
7.7543893,
0.16973156,
0
],
[
0.16973156,
7.7576437,
0
],
[
0,
0,
7.7665663
]
] | -20.190826 | [
1.085,
0.043,
-0.024,
-0.024
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.013428 | 6.754871 | pbe | true | cf2e571c1ef22e738cf8a938348129f8_123_Tl2Co1Re1 |
[
"Cu",
"Nb",
"O",
"P",
"Ti"
] | 36 | A24B6C3D2E | Cu2NbO24P6Ti3 | Cu2 Nb1 O24 P6 Ti3 | 5 | [
1,
1,
1
] | 3 | [
[
8.70450165,
-0.02839677,
-0.02004353
],
[
4.35912566,
7.53440029,
-0.02004354
],
[
4.35912566,
2.50463378,
7.10594067
]
] | mp-776025 | [
[
2.48123801773357,
1.4256514968255178,
1.006274072200176
],
[
6.242966491823181,
3.587037785205726,
2.531855174488432
],
[
11.19341682050784,
6.431431136673183,
4.539526254758456
],
[
14.962483235465825,
8.597033605165032,
6.068083282607424
],
[
0... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Ti",
"Nb",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-21 08:59:00 | [
0.05555555555555555,
0.027777777777777776,
0.6666666666666666,
0.16666666666666666,
0.08333333333333333
] | [] | -275.552788 | [
0.197,
0.15,
0.259,
0.355,
-0.018,
-0.014,
0.005,
0.005,
0.004,
0.005,
0.004,
0.005,
-0.003,
-0.003,
-0.002,
-0.004,
-0.001,
-0.002,
-0.002,
-0.002,
-0.004,
-0.002,
0.001,
-0.004,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
0.001,
-0.002,
-0.003,
-0.006,
... | [] | 0.899 | 3.773474 | pbe | true | f289bd00e51f80a57b38edc8eef76111_146_Ti3Nb1Cu2P6O24 |
[
"Co",
"Re",
"V"
] | 4 | A2BC | CoReV2 | V2 Co1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
4.20753734,
0,
0
],
[
2.10376867,
3.64383423,
0
],
[
2.10376867,
1.21461141,
3.43543986
]
] | agm001100014 | [
[
4.20753734,
2.42922282,
1.71771993
],
[
0,
0,
0
],
[
2.10376867,
1.21461141,
0.858859965
],
[
6.31130601,
3.64383423,
2.576579895
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Re",
"Co",
"V",
"V"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.9716306,
0,
0
],
[
0,
5.9716306,
0
],
[
0,
0,
5.9716306
]
] | -38.56676 | [
-0.06,
1.181,
0.269,
0.269
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.654471 | 2.990778 | pbe | true | df5bcc1b4eafd921d0c8ed830a2704d4_225_V2Co1Re1 |
[
"Cu",
"Nd",
"O",
"Sr",
"Ta"
] | 28 | A8B2C2DE | Cu2NdO8Sr2Ta | Cu4 Nd2 O16 Sr4 Ta2 | 5 | [
1,
1,
1
] | 3 | [
[
5.37909784,
-0.01780916,
-1.28263181
],
[
-0.29838742,
5.37084499,
-1.28263171
],
[
0.14625265,
0.15409171,
12.54575356
]
] | mp-1173255 | [
[
3.218539559004049,
0.5484398750936836,
1.615103491442785
],
[
4.861843031311084,
2.279824159555053,
8.369254990495971
],
[
0.36512003868891657,
3.2273033804449476,
1.6112350495040297
],
[
2.008423510995951,
4.958687664906316,
8.365386548557217
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Nd",
"Nd",
"Ta",
"Ta",
"Cu",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-11 01:29:07 | [
0.14285714285714285,
0.07142857142857142,
0.5714285714285714,
0.14285714285714285,
0.07142857142857142
] | [
[
-3.9278839,
-4.20928443,
1.51245146
],
[
-4.20928443,
-4.36764023,
1.59351866
],
[
1.51245175,
1.59351896,
0.37888868
]
] | -202.158681 | [
0,
0,
0,
0,
0,
0,
0,
0,
0.004,
0.004,
0.004,
0.004,
0,
0.001,
0,
0.001,
0,
0.001,
0,
0,
0.001,
0,
0.001,
0,
0.001,
0,
0.001,
0.001
] | [
[
0.02360112,
0.02486613,
-0.00160088
],
[
-0.0124671,
-0.01313533,
-0.01070272
],
[
0.0124671,
0.01313533,
0.01070272
],
[
-0.02360112,
-0.02486613,
0.00160088
],
[
0.00437598,
0.00461053,
0.01661382
],
[
-0.00437598,
-0.004610... | 0.024 | 3.928042 | pbe | true | 3f081aa25861500ce9d6a78d434c5cba_12_Sr4Nd2Ta2Cu4O16 |
[
"Cu",
"Lu",
"Rb",
"S",
"Te"
] | 16 | A3B2CDE | CuLu2RbS3Te | Cu1 Lu2 Rb1 S3 Te1 | 5 | [
1,
1,
1
] | 3 | [
[
2.016113138,
-6.959919093,
0
],
[
2.016113138,
6.959919093,
0
],
[
0,
0,
14.065342671
]
] | oqmd-7677690 | [
[
2.01611,
4.5856,
3.5163400000000005
],
[
2.01611,
-4.5856,
10.549010000000004
],
[
2.01611,
-1.8593299999999997,
0.72228
],
[
2.01611,
-1.8593299999999997,
6.31039
],
[
2.01611,
1.8593299999999997,
7.754950000000001
],
[
2.01611,
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cu",
"Cu",
"Lu",
"Lu",
"Lu",
"Lu",
"Rb",
"Rb",
"S",
"S",
"S",
"S",
"S",
"S",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.125,
0.25,
0.125,
0.375,
0.125
] | [
[
2.37857632,
0,
0
],
[
0,
2.86877048,
0
],
[
0,
0,
5.86801335
]
] | -81.7063 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.009537,
0
],
[
0,
-0.009537,
0
],
[
0,
0.029082,
0.004553
],
[
0,
0.029082,
-0.004553
],
[
0,
-0.029082,
0.004553
],
[
0,
-0.029082,
-0.004553
],
[
0,
0.044987,
0
],
[
0,
-0.044987,
0
... | 0.005456 | null | pbe | true | 700f8538daf186885a3cec329c8ef14b_63_Rb2Lu4Cu2Te2S6 |
[
"Cu",
"Mn",
"O",
"Pr",
"Sr"
] | 14 | A8B2C2DE | CuMnO8Pr2Sr2 | Sr2 Pr2 Mn1 Cu1 O8 | 5 | [
1,
1,
1
] | 3 | [
[
3.86099872,
0,
0
],
[
0,
3.86099872,
0
],
[
0,
0,
12.70702187
]
] | agm005285827 | [
[
0,
0,
8.164385953219107
],
[
0,
0,
4.542635916780893
],
[
1.93049936,
1.93049936,
1.766460672957771
],
[
1.93049936,
1.93049936,
10.94056119704223
],
[
1.93049936,
1.93049936,
6.353510935
],
[
0,
0,
0
],
[
1.930499... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sr",
"Sr",
"Pr",
"Pr",
"Mn",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.07142857142857142,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] | [
[
0.5328619,
0,
0
],
[
0,
0.5328619,
0
],
[
0,
0,
0.6277868
]
] | -97.450877 | [
0.003,
0.003,
0.006,
0.006,
3.811,
0,
0.006,
-0.002,
-0.002,
0.006,
-0.023,
-0.001,
-0.001,
-0.023
] | [
[
0,
0,
0.00050892
],
[
0,
0,
-0.00050892
],
[
0,
0,
0.00071673
],
[
0,
0,
-0.00071673
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00063082
],
[
0,
0,
0.00219545
],
[
0,
0,
-0.0021... | 3.905605 | 1.752057 | pbe | true | 8d00b550572bfd04e21c04e6d553f180_123_Sr2Pr2Mn1Cu1O8 |
[
"Cu",
"Na",
"Se",
"Tc",
"Te"
] | 12 | A2BCDE | CuNaSeTcTe2 | Cu1 Na1 Se1 Tc1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
1.868195193,
-7.217270109,
0
],
[
1.868195193,
7.217270109,
0
],
[
0,
0,
9.985453957
]
] | oqmd-4944189 | [
[
1.8681999999999992,
-6.753619999999996,
2.496360000000002
],
[
1.8681999999999996,
6.753619999999996,
7.489090000000003
],
[
1.8682,
3.704779999999996,
2.496360000000002
],
[
1.8682,
-3.704779999999995,
7.489090000000003
],
[
1.8682,
-1.04563... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cu",
"Cu",
"Na",
"Na",
"Se",
"Se",
"Tc",
"Tc",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
24.61342953,
0,
0
],
[
0,
19.51185192,
0
],
[
0,
0,
16.67145742
]
] | -52.9204 | [
0.078,
0.078,
0.01,
0.01,
0.003,
0.004,
1.589,
1.575,
0.071,
0.071,
0.071,
0.071
] | [
[
0,
-0.07361,
0
],
[
0,
0.07361,
0
],
[
0,
0.03153,
0
],
[
0,
-0.03153,
0
],
[
0,
0.048504,
0
],
[
0,
-0.048504,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.139671,
-0.082343
],
... | 4.31501 | null | pbe | true | 785f8c88b3c96004dfe4d728586549c3_63_Na2Cu2Tc2Te4Se2 |
[
"Co",
"Rh",
"Ru"
] | 4 | A2BC | Co2RhRu | Co2 Ru1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
2.72293089,
0,
0
],
[
0,
4.45493723,
0
],
[
0,
0,
4.33878444
]
] | agm004289384 | [
[
0,
0,
0
],
[
1.361465445,
2.227468615,
0
],
[
1.361465445,
0,
2.16939222
],
[
0,
2.227468615,
2.16939222
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Co",
"Co",
"Rh",
"Ru"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
7.9364347,
0,
0
],
[
0,
8.251153,
0
],
[
0,
0,
8.601768
]
] | -29.581996 | [
1.964,
1.852,
0.65,
0.861
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.286716 | 6.250504 | pbe | true | 329ede9c9bba217a8d00952a0181cef9_47_Co2Ru1Rh1 |
[
"Ho",
"S"
] | 5 | A3B2 | Ho2S3 | Ho2 S3 | 2 | [
1,
1,
1
] | 3 | [
[
5.24454429,
0,
0
],
[
-2.62227214,
4.54190859,
0
],
[
0,
0,
17.87900328
]
] | agm2000047821 | [
[
-2.288938815665035e-8,
3.0279390751396957,
7.399595960375962
],
[
2.6222721728893883,
1.5139695148603047,
7.399594530055699
],
[
0,
0,
10.278597863964455
],
[
-2.288938815665035e-8,
3.0279390751396957,
9.809861174332172
],
[
2.6222721728893883,
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"S",
"S",
"S",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
-0.03128117,
0,
0
],
[
0,
-0.03128117,
0
],
[
0,
0,
-0.41405848
]
] | -21.553286 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00060253
],
[
0,
0,
0.00060253
],
[
0,
0,
-0.00583485
],
[
0,
0,
0.0023149
],
[
0,
0,
0.0023149
]
] | 0.000001 | 2.660007 | pbe | true | 69bc593bcac0796e729154773e600ceb_183_Ho2S3 |
[
"Cu",
"O",
"P",
"Pb",
"S"
] | 28 | A9B2CDE | CuO9PPb2S | Cu2 P2 Pb4 S2 O18 | 5 | [
1,
1,
1
] | 3 | [
[
5.711535,
0,
0
],
[
0,
8.50302576,
-0.08731385
],
[
0,
3.11179537,
7.8983813
]
] | agm003234966 | [
[
2.8557675,
0,
0
],
[
0,
0,
0
],
[
1.42788375,
2.2021378647193317,
5.288797570789017
],
[
4.28365125,
9.412683265280668,
2.5222698792109823
],
[
4.28365125,
8.35215963039143,
5.973466046004876
],
[
1.42788375,
3.262661499608568... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"P",
"P",
"Pb",
"Pb",
"Pb",
"Pb",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.6428571428571429,
0.07142857142857142,
0.14285714285714285,
0.07142857142857142
] | [
[
0.32313713,
0,
0
],
[
0,
0.83453906,
0.03548645
],
[
0,
0.0354868,
0.9252106
]
] | -172.02608 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.01122817,
-0.00322159
],
[
0,
0.01122817,
0.00322159
],
[
0,
-0.00038119,
-0.0004479
],
[
0,
0.00038119,
0.0004479
],
[
0,
-0.00019531,
-0.00638551
],
[
0,
0.0001... | 0 | -0.25924 | pbe | true | 3cb99bf38e6a95a875e85997c9dd03d0_11_Cu2P2Pb4S2O18 |
[
"Cu",
"O",
"P",
"Sb",
"Ti"
] | 36 | A24B6C3D2E | Cu2O24P6SbTi3 | Cu2 O24 P6 Sb1 Ti3 | 5 | [
1,
1,
1
] | 3 | [
[
8.72776907,
-0.01446394,
-0.01020844
],
[
4.38288136,
7.54748409,
-0.01020958
],
[
4.38288027,
2.51828312,
7.11497498
]
] | mp-776173 | [
[
2.4849642578944295,
1.4277923536160368,
1.0077851506097713
],
[
6.240889675377405,
3.5858441544810704,
2.531012637891384
],
[
11.225062298538738,
6.449613135400742,
4.552359682115607
],
[
0.103977348033432,
0.0597425343240952,
0.042168343876569606
],
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Ti",
"Cu",
"Cu",
"Sb",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-21 13:26:21 | [
0.05555555555555555,
0.6666666666666666,
0.16666666666666666,
0.027777777777777776,
0.08333333333333333
] | [] | -265.236956 | [
0.002,
0.028,
0.004,
0.117,
0.037,
0.245,
0.006,
0.006,
0.005,
0.005,
0.004,
0.007,
0.006,
0.008,
0.009,
0.006,
0.063,
0.006,
0.011,
0.005,
0,
0.006,
0.063,
0,
0.065,
0.01,
0.003,
0.065,
0.002,
0.061,
0.002,
0,
0,
0.064,
0,
0
] | [] | 0.921 | 3.381434 | pbe | true | b3ad2efe2beb082aa2a2e68b61042e4a_146_Ti3Cu2Sb1P6O24 |
[
"Cu",
"O",
"P",
"Ti",
"Zn"
] | 36 | A12B3CDE | CuO12P3TiZn | Cu2 O24 P6 Ti2 Zn2 | 5 | [
1,
1,
1
] | 3 | [
[
8.50877472,
-0.19222088,
-0.13405113
],
[
4.33007409,
7.32711777,
-0.13405119
],
[
4.33007405,
2.40634032,
6.92200489
]
] | mp-1043819 | [
[
2.460112980388139,
1.3671516670372712,
0.9534291822600105
],
[
11.04457441038814,
6.1377702720372715,
4.280380467260011
],
[
17.099447268443953,
9.502627734918386,
6.6269769543992645
],
[
8.514985838443952,
4.732009129918386,
3.300025669399264
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ti",
"Ti",
"Zn",
"Zn",
"Cu",
"Cu",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2017-12-04 11:55:31 | [
0.05555555555555555,
0.6666666666666666,
0.16666666666666666,
0.05555555555555555,
0.05555555555555555
] | [] | -248.974024 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 1.651151 | pbe | true | 0a2083134b6c2e645147d6a6bb4dfe5b_161_Ti2Zn2Cu2P6O24 |
[
"Nd",
"Pd",
"Y"
] | 12 | A3B2C | NdPd3Y2 | Nd2 Y4 Pd6 | 3 | [
1,
1,
1
] | 3 | [
[
3.47217244,
0,
0
],
[
0,
5.06945708,
0
],
[
-9.7e-7,
0,
15.29115392
]
] | agm005855608 | [
[
0.0018451829822064003,
2.53472854,
7.64557696
],
[
3.4703267720177937,
0,
0
],
[
0.0008079868762083,
0,
10.205085076872269
],
[
0.0008083116028949,
0,
5.086068843127731
],
[
3.471363643397105,
2.53472854,
2.559508116872269
],
[
3.... | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Nd",
"Nd",
"Y",
"Y",
"Y",
"Y",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
[
2.6730928,
0,
-1.6e-7
],
[
0,
2.394869,
0
],
[
-1.6e-7,
0,
2.5233455
]
] | -76.497318 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00020664,
0,
0
],
[
-0.00020664,
0,
0
],
[
-0.00066998,
0,
0.00632483
],
[
-0.00066998,
0,
-0.00632483
],
[
0.00066998,
0,
0.00632483
],
[
0.00066998,
0,
-0.00632483
],
[
-0.00063217,
0,
0.00617199
],
... | -0 | 6.289224 | pbe | true | c4ed2459e5ecca18089498ff94ac13e7_65_Nd2Y4Pd6 |
[
"Cu",
"Nb",
"Rb",
"S",
"Te"
] | 12 | A2BCDE | CuNbRbSTe2 | Cu1 Nb1 Rb1 S1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
1.931186508,
-8.310397388,
0
],
[
1.931186508,
8.310397388,
0
],
[
0,
0,
9.998782488
]
] | oqmd-7437310 | [
[
1.93119,
7.898440000000002,
2.4997
],
[
1.9311899999999995,
-7.898439999999999,
7.499090000000001
],
[
1.93119,
1.1244948787712193e-15,
0
],
[
1.93119,
1.1244948787712193e-15,
4.999390000000001
],
[
1.9311899999999995,
-4.47644,
2.4997
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cu",
"Cu",
"Nb",
"Nb",
"Rb",
"Rb",
"S",
"S",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
5.98782241,
0,
0
],
[
0,
5.19282341,
0
],
[
0,
0,
3.84278361
]
] | -57.1679 | [
-0.004,
-0.004,
0.482,
0.483,
0.001,
0.001,
-0.006,
-0.006,
-0.011,
-0.013,
-0.013,
-0.011
] | [
[
0,
-0.004377,
0
],
[
0,
0.004377,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.033198,
0
],
[
0,
0.033198,
0
],
[
0,
0.105112,
0
],
[
0,
-0.105112,
0
],
[
0,
-0.038305,
0.020389
... | 1.08112 | null | pbe | true | cf032818df2a6b5a0f9ef892ce60cefa_63_Rb2Nb2Cu2Te4S2 |
[
"Cu",
"O",
"Pb",
"Sr",
"Y"
] | 32 | A8B3C2D2E | Cu3O8Pb2Sr2Y | Cu6 O16 Pb4 Sr4 Y2 | 5 | [
1,
1,
1
] | 3 | [
[
5.36016379,
0,
-0.01272696
],
[
0,
5.33629263,
0
],
[
0.02556238,
0,
15.48539808
]
] | mp-578628 | [
[
1.3497686695397502,
0.022851179026038598,
3.4228449830493313
],
[
4.024034132554305,
2.690402710849499,
3.416358731608022
],
[
1.3616920374456944,
0.0222563958494988,
12.056312388391978
],
[
4.03595750046025,
2.6909974940260386,
12.049826136950669
],
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Y",
"Y",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Pb",
"Pb",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-15 03:50:42 | [
0.1875,
0.5,
0.125,
0.125,
0.0625
] | [] | -192.572765 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 5.344871 | pbe | true | da4b93f072b2240949d1f5659b6e6e1e_26_Sr4Y2Cu6Pb4O16 |
[
"Nd",
"Pd",
"Zn"
] | 3 | ABC | NdPdZn | Nd1 Zn1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
3.06342099,
0,
0
],
[
0,
3.06342099,
0
],
[
-1.53171049,
-1.53171049,
7.47203167
]
] | agm001848688 | [
[
1.651390721040679e-8,
1.651390721040679e-8,
1.7885088629454515
],
[
1.5317104824390435,
1.5317104824390435,
4.118805402243016
],
[
1.5317104995470392,
1.5317104995470392,
6.7951246297481935
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Nd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.551862,
0,
0
],
[
0,
3.551862,
0
],
[
0,
0,
3.2771313
]
] | -10.565509 | [
0,
0,
0
] | [
[
0,
0,
0.0000222
],
[
0,
0,
0.00055262
],
[
0,
0,
-0.00057482
]
] | 0.000005 | 1.776355 | pbe | true | 80c7a2f6f82e2fe347bda54c47b2f5f1_107_Nd1Zn1Pd1 |
[
"Ir",
"Rh"
] | 4 | A3B | IrRh3 | Ir1 Rh3 | 2 | [
1,
1,
1
] | 3 | [
[
4.71442939,
-0.00316396,
-0.00288354
],
[
3.92969226,
2.60449097,
-0.00288354
],
[
-9.4272971,
-2.83701266,
4.65334357
]
] | agm003185937 | [
[
0,
0,
0
],
[
6.269857712142025,
1.886825623382847,
1.1433414560510762
],
[
-4.71364855,
-1.41850633,
2.326671785
],
[
-7.053033162142026,
-2.1225112733828473,
3.504235033948923
]
] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
13.186459,
0.04049223,
0.00141892
],
[
0.04049223,
13.064091,
0.00042701
],
[
0.00141959,
0.00042721,
13.158621
]
] | -30.868865 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.0041297,
0.00124278,
0.00853627
],
[
0,
0,
0
],
[
-0.0041297,
-0.00124278,
-0.00853627
]
] | 0.000749 | 7.011097 | pbe | true | 3a9a88a1f33f8333ac433eedcd86aa5c_12_Ir1Rh3 |
[
"Cu",
"O",
"Sr",
"Ta",
"Y"
] | 26 | A7B2C2DE | Cu2O7Sr2TaY | Sr4 Y2 Ta2 Cu4 O14 | 5 | [
1,
1,
1
] | 3 | [
[
11.93449805,
3.89998136,
-0.01357805
],
[
-11.93449805,
3.89998136,
-0.01357805
],
[
0,
3.82358425,
4.04994116
]
] | agm005269822 | [
[
-2.6210051722640535,
5.874629308098703,
3.814307406545208
],
[
2.650498181225136,
5.796849479860178,
0.04644344431063251
],
[
-2.650498181225136,
5.796849479860177,
0.04644344431063251
],
[
2.621005172264054,
5.874629308098703,
3.814307406545208
],
[... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Y",
"Y",
"Ta",
"Ta",
"Cu",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.15384615384615385,
0.5384615384615384,
0.15384615384615385,
0.07692307692307693,
0.07692307692307693
] | [
[
0.60113615,
0,
0
],
[
0,
0.4467735,
-0.0546865
],
[
0,
-0.05468642,
0.60804284
]
] | -187.641489 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00018203,
-0.00185828,
-0.0010903
],
[
0.00120961,
-0.00057765,
0.00000562
],
[
-0.00120961,
-0.00057765,
0.00000562
],
[
0.00018203,
-0.00185828,
-0.0010903
],
[
0.00198908,
-0.0001066,
-0.00186366
],
[
-0.00198908,
-0.000... | 0.000059 | 2.049688 | pbe | true | 8e7c75a7d662fe42ad7180b4150b3fb3_8_Sr4Y2Ta2Cu4O14 |
[
"Nd",
"Pr",
"Sb"
] | 10 | A5B4C | Nd5PrSb4 | Pr1 Nd5 Sb4 | 3 | [
1,
1,
1
] | 3 | [
[
4.45051002,
0,
0
],
[
0,
8.77006671,
-0.62569162
],
[
-2.22525501,
-1.91371745,
9.48002837
]
] | agm003654726 | [
[
2.22525501,
0,
0
],
[
2.22525501,
4.487614846542476,
5.769998703669798
],
[
2.22525501,
0.18017051187056204,
6.2886811224501145
],
[
9.191364426231988e-18,
6.676178748129439,
2.565655627549885
],
[
2.22525501,
4.385033355,
-0.31284581
]... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Pr",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5,
0.1,
0.4
] | [
[
0.7437189,
0,
0
],
[
0,
0.76813203,
0.00858055
],
[
0,
0.00858062,
0.8698244
]
] | -53.054905 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
-0.00067298,
-0.00161998
],
[
0,
-0.00205458,
0.00049917
],
[
0,
0.00205458,
-0.00049917
],
[
0,
0,
0
],
[
0,
0.00067298,
0.00161998
],
[
0,
-0.00243194,
0.00059038
],
[
0,
0.002... | -0.000025 | 7.663661 | pbe | true | 1de67663ed30207b87a2b0b77d9c6778_12_Pr1Nd5Sb4 |
[
"Cu",
"Rb",
"S",
"Tc",
"Te"
] | 12 | A2BCDE | CuRbSTcTe2 | Cu1 Rb1 S1 Tc1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
1.933092999,
-8.282299813,
0
],
[
1.933092999,
8.282299813,
0
],
[
0,
0,
9.876628689
]
] | oqmd-7437384 | [
[
1.93309,
-0.3756799999999991,
2.46916
],
[
1.93309,
0.3756799999999995,
7.407469999999999
],
[
1.93309,
3.96189,
2.46916
],
[
1.93309,
-3.96189,
7.407469999999999
],
[
1.93309,
-7.42772,
2.46916
],
[
1.93309,
7.42772,
7.40... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cu",
"Cu",
"Rb",
"Rb",
"S",
"S",
"Tc",
"Tc",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
4.65014554,
0,
0
],
[
0,
4.18885104,
0
],
[
0,
0,
5.98738973
]
] | -54.2024 | [
0.101,
0.101,
0.011,
0.011,
0.032,
0.032,
1.795,
1.789,
0.075,
0.073,
0.073,
0.075
] | [
[
0,
0.02844,
0
],
[
0,
-0.02844,
0
],
[
0,
-0.011213,
0
],
[
0,
0.011213,
0
],
[
0,
-0.010067,
0
],
[
0,
0.010067,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.02358,
0.016056
],
... | 4.9057 | null | pbe | true | db21abefc5dcdf97e5febd0129bfc03b_63_Rb2Cu2Tc2Te4S2 |
[
"K",
"Re"
] | 4 | A3B | KRe3 | K1 Re3 | 2 | [
1,
1,
1
] | 3 | [
[
6.05689329,
0.0017846,
-0.00367254
],
[
3.16126636,
5.16646441,
0.00367255
],
[
-3.75770808,
-4.10264341,
2.39456052
]
] | agm004137151 | [
[
1.1495926049999998,
-2.050429405,
1.19544399
],
[
1.955436591673341,
1.0963341504975475,
2.121287400021408e-9
],
[
3.5050149783266584,
-0.030728550497547857,
2.394560527878713
],
[
-0.29822086000000003,
0.5319105,
1.1991165350000001
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"Re",
"Re",
"Re"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
8.996712,
0.70277566,
-0.43127778
],
[
0.70277566,
8.137249,
0.76923066
],
[
-0.43127778,
0.76923066,
9.028871
]
] | -33.204561 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.01136109,
0.0063697,
0
],
[
-0.01136109,
-0.0063697,
0
],
[
0,
0,
0
]
] | 0.000004 | 4.317369 | pbe | true | fde80d60332603933e12b324b7901865_71_K1Re3 |
[
"La",
"Li"
] | 4 | AB | LaLi | Li2 La2 | 2 | [
1,
1,
1
] | 3 | [
[
3.73695782,
0.00000105,
-0.00000182
],
[
9.1e-7,
3.72425947,
0.30766336
],
[
-0.00000211,
-0.68189492,
8.25496214
]
] | agm001417142 | [
[
0.934241637457858,
0.4879978706190386,
5.440408150084714
],
[
2.8027149825421422,
2.5543677293809615,
3.122215529915285
],
[
0.9342379456098883,
0.8769878669170487,
0.731722218465977
],
[
2.802718674390112,
2.165377733082951,
7.8309014615340224
]
] | [{"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"]}] | [
"La",
"La",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.5143546,
-0.00002272,
0.00013135
],
[
-0.00002268,
0.5127709,
0.02116127
],
[
0.00013177,
0.0211608,
0.2501859
]
] | -13.467131 | [
0,
0,
0,
0
] | [
[
-0.00001036,
0.00022656,
-0.00239495
],
[
0.00001036,
-0.00022656,
0.00239495
],
[
0.00000168,
-0.00039911,
0.00470484
],
[
-0.00000168,
0.00039911,
-0.00470484
]
] | -0.0013 | 4.674756 | pbe | true | c6382ff698104c6aece4d4ca1ecb1ac9_129_Li2La2 |
[
"Li",
"Pd"
] | 4 | A3B | LiPd3 | Li1 Pd3 | 2 | [
1,
1,
1
] | 3 | [
[
3.85854208,
-0.00118473,
0.00019306
],
[
-0.00118473,
3.85854208,
0.00019306
],
[
-1.92847764,
-1.92847764,
3.95395077
]
] | agm002158687 | [
[
-0.0005678256041850561,
1.9294455297823834,
1.9771684844410473
],
[
1.9294455297823834,
-0.0005678256041850561,
1.9771684844410473
],
[
0.00019999350949462846,
0.00019999350949462846,
3.954143750812871
],
[
1.9288789192397329,
1.9288789192397329,
3.95433... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
"Pd",
"Pd",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
8.3680935,
0.90996414,
-0.13420896
],
[
0.90996414,
8.3680935,
-0.13420896
],
[
-0.13420874,
-0.13420874,
9.231964
]
] | -18.442431 | [
0,
0,
0,
0
] | [
[
-0.00212415,
0.00212447,
-7.4e-7
],
[
0.00212447,
-0.00212415,
-7.4e-7
],
[
4.9e-7,
4.9e-7,
0.00000139
],
[
-8.2e-7,
-8.2e-7,
8e-8
]
] | 0.000007 | 6.06319 | pbe | true | 5a66e05eed5dd6aed0e9b028fbc7da08_139_Li1Pd3 |
[
"Mg",
"Pt"
] | 4 | A3B | MgPt3 | Mg1 Pt3 | 2 | [
1,
1,
1
] | 3 | [
[
9.20063636,
-0.00126802,
-0.00074386
],
[
8.76700925,
2.79128283,
-0.00074386
],
[
8.76700925,
1.36134061,
2.43680367
]
] | agm003872817 | [
[
0,
0,
0
],
[
6.78493458760968,
1.0535641893309602,
0.6180539643186
],
[
13.36732743,
2.07567771,
1.217657975
],
[
19.94972027239032,
3.09779123066904,
1.8172619856814
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Mg",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
5.8743296,
-0.2569808,
-0.15075304
],
[
-0.2569808,
7.4893775,
-0.02340892
],
[
-0.15075304,
-0.02340892,
7.5155487
]
] | -21.196793 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00207813,
-0.00032269,
-0.0001893
],
[
0,
0,
0
],
[
0.00207813,
0.00032269,
0.0001893
]
] | 0.000435 | 6.371874 | pbe | true | 93772444488745c709231659c78e34ef_166_Mg1Pt3 |
[
"Cl",
"La",
"Sb"
] | 6 | A3B2C | ClLa3Sb2 | La3 Sb2 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
4.48507968,
-0.00067625,
-1.02190732
],
[
-0.23283103,
4.47885422,
-1.02241765
],
[
-0.08566415,
-0.08874804,
9.97721184
]
] | agm005805529 | [
[
3.8964228074405485,
4.113766936271478,
6.808293380594279
],
[
1.0961293373644658,
1.1610943119483492,
4.865852006558278
],
[
2.5328333799065743,
2.673561463302123,
0.8179409851512893
],
[
0.4073666222315383,
0.4351606197914124,
1.8428690589912404
],
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"La",
"La",
"La",
"Sb",
"Sb",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
[
0.1399005,
-0.00967805,
-0.04023266
],
[
-0.00967805,
0.13888301,
-0.04239419
],
[
-0.04023266,
-0.04239419,
-0.02750497
]
] | -33.215245 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00236266,
0.00248989,
0.01036911
],
[
-0.00236266,
-0.00248989,
-0.01036911
],
[
-0.00096133,
-0.0010131,
-0.00421904
],
[
0.00096133,
0.0010131,
0.00421904
],
[
0,
0,
0
]
] | 0.000173 | 4.181808 | pbe | true | 724e1baa2ffbdee471eaf109fe5aadb1_139_La3Sb2Cl1 |
[
"Nb",
"Sm"
] | 5 | A4B | NbSm4 | Sm4 Nb1 | 2 | [
1,
1,
1
] | 3 | [
[
5.57919827,
0,
0
],
[
0,
5.57919827,
0
],
[
0,
0,
5.57919827
]
] | agm006186165 | [
[
2.789599135,
2.789599135,
2.789599135
],
[
0,
0,
0
],
[
2.789599135,
0,
2.789599135
],
[
0,
2.789599135,
2.789599135
],
[
2.789599135,
2.789599135,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Nb",
"Sm",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
1.6068305,
0,
0
],
[
0,
1.6068305,
0
],
[
0,
0,
1.6068305
]
] | -26.544317 | [
0,
0.001,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003501 | 8.87758 | pbe | true | d01183ca7e20a080f9d3512f77c7b4b9_221_Sm4Nb1 |
[
"Nb",
"Ta"
] | 4 | A3B | NbTa3 | Ta3 Nb1 | 2 | [
1,
1,
1
] | 3 | [
[
4.69105182,
0,
0
],
[
2.34552591,
4.06257005,
0
],
[
2.34552591,
1.35419002,
3.83022778
]
] | agm001416090 | [
[
4.69105182,
2.708380035,
1.91511389
],
[
0,
0,
0
],
[
7.03657773,
4.0625700525,
2.872670835
],
[
2.34552591,
1.3541900175,
0.957556945
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
"Nb",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
7.939292,
0,
0
],
[
0,
7.939292,
0
],
[
0,
0,
7.939292
]
] | -45.629535 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000018 | 6.582711 | pbe | true | 1cd0600f63441328e098fec48f3f6b8d_225_Ta3Nb1 |
[
"Co",
"Ru",
"Se"
] | 4 | A2BC | CoRuSe2 | Co1 Ru1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
4.46657464,
0,
0
],
[
2.23328732,
3.86816711,
0
],
[
2.23328732,
1.28938904,
3.64694293
]
] | agm004034489 | [
[
4.46657464,
2.578778075,
1.823471465
],
[
2.23328732,
1.2893890375,
0.9117357325
],
[
0,
0,
0
],
[
6.69986196,
3.8681671125,
2.7352071975
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Co",
"Ru",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.5905335,
0,
0
],
[
0,
2.5905335,
0
],
[
0,
0,
2.5905335
]
] | -20.272981 | [
1.561,
0.83,
-0.034,
-0.009
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.313724 | 5.285043 | pbe | true | 763f26d1af9d318556e58bb0484c953f_216_Co1Ru1Se2 |
[
"Nb",
"Te"
] | 4 | AB | NbTe | Nb2 Te2 | 2 | [
1,
1,
1
] | 3 | [
[
17.03901014,
0,
0
],
[
-8.51950507,
14.75621564,
0
],
[
0,
0,
3.3723002
]
] | agm1000012811 | [
[
5.410548281359294,
7.174756691567696,
0.557239660677046
],
[
3.1089187916480943,
7.581502921954912,
0.557250485760688
],
[
4.61495983807564,
9.385902857078591,
2.243444560555296
],
[
3.904583143721922,
5.37026895696096,
2.24323335339377
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Nb",
"Nb",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.003725,
-0.00931448,
-0.00055432
],
[
-0.00931449,
-0.0491451,
-0.00397259
],
[
-0.00055425,
-0.0039726,
0.44282866
]
] | -24.379021 | [
0,
0,
0,
0
] | [
[
0.00663494,
-0.00170719,
0.00002873
],
[
-0.00663494,
0.00170719,
-0.00002873
],
[
-0.00059797,
-0.002247,
-0.00051948
],
[
0.00059797,
0.002247,
0.00051948
]
] | -0.000004 | 2.520465 | pbe | true | f8af0e5e11f868bb8c855d8c3103c1e1_10_Nb2Te2 |
[
"Dy",
"F",
"Na",
"O",
"Si"
] | 30 | A16B5C4D4E | Dy4FNa5O16Si4 | Dy4 F1 Na5 O16 Si4 | 5 | [
1,
1,
1
] | 3 | [
[
-5.76439605,
5.76439605,
2.69337051
],
[
5.76439605,
-5.76439605,
2.69337051
],
[
5.76439605,
5.76439605,
-2.69337051
]
] | oqmd-9716393 | [
[
-3.66616,
4.43238,
2.8187899999999995
],
[
1.33202,
2.09824,
-0.12542000000000006
],
[
4.432380000000002,
3.66616,
2.56795
],
[
9.43056,
1.3320199999999998,
0.12542000000000045
],
[
0,
0,
0
],
[
2.3061299106589176e-17,
-2.3061... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Dy",
"Dy",
"Dy",
"Dy",
"F",
"Na",
"Na",
"Na",
"Na",
"Na",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Si",
"Si",
"Si",
"Si"
] | 2024-11-01 00:00:00 | [
0.13333333333333333,
0.03333333333333333,
0.16666666666666666,
0.5333333333333333,
0.13333333333333333
] | [
[
43.17772557,
1.2e-7,
0
],
[
1.2e-7,
43.17772557,
0
],
[
0,
0,
44.37190913
]
] | -215.9 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.053001,
-0.072344,
0.025963
],
[
0.072344,
0.053001,
-0.025963
],
[
-0.072344,
-0.053001,
-0.025963
],
[
-0.053001,
0.072344,
0.025963
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.019622,
0.000548,
0.002834
],
[... | 0.006398 | null | pbe | true | 667d31ca34be4269ed991a8ceb581ba2_82_Na5Dy4Si4O16F1 |
[
"Dy",
"Fe",
"O",
"P",
"Rb"
] | 56 | A34B8C7D6E | DyFe6O34P8Rb7 | Rb7 Dy1 Fe6 P8 O34 | 5 | [
1,
1,
1
] | 3 | [
[
9.2409691,
-0.03949762,
-0.06046374
],
[
-4.38306645,
9.04222551,
0.00475365
],
[
-0.77757802,
-0.77701342,
10.02096944
]
] | agm005266206 | [
[
-0.46903594407398896,
1.621138029936531,
3.489502359917799
],
[
4.549360574073987,
6.604576440063468,
6.475756990082201
],
[
1.267519785072209,
8.490993471952477,
3.711912128472029
],
[
2.812804844927789,
-0.265279001952477,
6.253347221527971
],
[
... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Dy",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"... | 2023-11-16 06:57:59 | [
0.017857142857142856,
0.10714285714285714,
0.6071428571428571,
0.14285714285714285,
0.125
] | [
[
0.59351605,
-0.02248409,
-0.01741538
],
[
-0.02248381,
0.6876452,
-0.01302594
],
[
-0.01741552,
-0.01302607,
0.7193656
]
] | -370.837042 | [
0,
0,
0,
0,
0,
0,
0,
0.003,
1.186,
1.186,
4.31,
4.31,
1.076,
1.076,
0.007,
0.007,
0.007,
0.007,
0.008,
0.008,
0.004,
0.004,
-0.011,
-0.011,
-0.021,
-0.021,
0.081,
0.081,
-0.012,
-0.012,
-0.008,
-0.008,
0.067,
0.067,
-0.017,
-0.017,
-0.017,
-0... | [
[
0.0001921,
-0.00030204,
-0.0008717
],
[
-0.0001921,
0.00030204,
0.0008717
],
[
-0.00043666,
0.00089649,
0.00153662
],
[
0.00043666,
-0.00089649,
-0.00153662
],
[
0.00042928,
-0.00037006,
0.00037569
],
[
-0.00042928,
0.00037006... | 14.024411 | -0.000103 | pbe | true | 4801bb2a186f52e439af81c0971d8897_2_Rb7Dy1Fe6P8O34 |
[
"Co",
"Ru",
"Ta"
] | 4 | A2BC | CoRu2Ta | Ta1 Co1 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
4.6571059,
-0.01540215,
0
],
[
1.45105706,
4.42530292,
0
],
[
-3.05408288,
-2.2049514,
2.73854696
]
] | agm004016777 | [
[
2.32855225,
-0.0077015824999999705,
1.36927348
],
[
0,
0,
0
],
[
3.0540814800000002,
2.204950385,
0
],
[
0.7255278299999999,
2.2126509524999998,
1.36927348
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Co",
"Ru",
"Ru",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.936572,
-0.17417131,
-0.00000317
],
[
-0.17417131,
6.052071,
-0.00000229
],
[
-0.00000317,
-0.00000229,
6.1778064
]
] | -37.836449 | [
0.229,
0.001,
0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.219935 | 5.232564 | pbe | true | a6427a06d43b0da20d1dddda6cfdfc11_139_Ta1Co1Ru2 |
[
"Bi",
"Si",
"Th"
] | 16 | A5B2C | BiSi2Th5 | Th10 Si4 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
7.1826969,
0,
-3.39061104
],
[
-1.6005469,
7.00209832,
-3.39061103
],
[
-0.08853377,
-0.11105472,
9.11569484
]
] | agm005914186 | [
[
2.5532987401605642,
4.844996820736056,
2.453002305133212
],
[
4.130475297532649,
6.823364688938235,
-3.5091405683105177
],
[
0,
0,
0
],
[
2.7910749999999998,
3.50104916,
-3.390611035
],
[
1.3631409324673502,
0.0676789110617648,
5.84361333... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Si",
"Si",
"Si",
"Si",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.625
] | [
[
0.4866047,
-0.01581377,
-0.02670657
],
[
-0.01581377,
0.47937518,
-0.03350002
],
[
-0.02670657,
-0.03350002,
0.44263616
]
] | -112.349746 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00018842,
0.00443662,
0.00442603
],
[
-0.00436706,
-0.00080495,
-0.00442603
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00436706,
0.00080495,
0.00442603
],
[
0.00353693,
0.00443662,
0.00266747
],
[
0.00064171,
0.000804... | 0.003649 | 16.780792 | pbe | true | f551a549f6f388b6b14bf35bfd4f2074_140_Th10Si4Bi2 |
[
"Bi",
"Si",
"Ti"
] | 11 | A8B2C | Bi2SiTi8 | Ti8 Si1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.78128504,
0,
0
],
[
0,
5.19646206,
0.48993002
],
[
-2.39064252,
-1.40472844,
7.79033954
]
] | agm003526374 | [
[
9.690020791663296e-18,
1.2296415957079712,
6.703510814286401
],
[
2.390640105451055,
0.09095329891679123,
2.6075123404433502
],
[
2.390642543906426,
2.6986132525139115,
4.46012452180451
],
[
0.000002366736094802706,
1.1993514891191317,
0.7840213785131377... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Si",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.7272727272727273
] | [
[
4.446209,
0,
0
],
[
0,
4.263849,
-0.04567527
],
[
0,
-0.0456734,
4.4490485
]
] | -78.33546 | [
0,
0,
0,
-0.002,
0,
0,
0,
-0.002,
0,
0,
0
] | [
[
0,
0.0016977,
-0.00206979
],
[
0,
-0.00525897,
0.00196399
],
[
0,
-0.00041846,
-0.0007451
],
[
0,
0.00163248,
0.00240591
],
[
0,
0.00041846,
0.0007451
],
[
0,
0.00525897,
-0.00196399
],
[
0,
-0.0016977,
0.0... | -0.004999 | 12.462591 | pbe | true | cb762dd435212bc864181e1dfc68a016_12_Ti8Si1Bi2 |
[
"Er",
"K",
"O",
"P",
"Ti"
] | 76 | A12B3C2DE | ErK2O12P3Ti | Er4 K8 O48 P12 Ti4 | 5 | [
1,
1,
1
] | 3 | [
[
10.2780796,
0,
0
],
[
0,
10.2780796,
0
],
[
0,
0,
10.2780796
]
] | mp-677014 | [
[
0.464305873520648,
5.603345673520647,
9.813773726479353
],
[
1.8558797379556882,
8.422199862044312,
3.283160062044312
],
[
3.283160062044312,
1.8558797379556882,
8.422199862044312
],
[
4.674733926479352,
4.674733926479352,
4.674733926479352
],
[
... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"Er",
"Er",
"Er",
"Er",
"Ti",
"Ti",
"Ti",
"Ti",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2013-11-17 17:23:42 | [
0.05263157894736842,
0.10526315789473684,
0.631578947368421,
0.15789473684210525,
0.05263157894736842
] | [] | -563.656464 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [] | 0 | 1.655578 | pbe | true | 64f034e902e0b117c1488d22b16d9eaf_198_K8Er4Ti4P12O48 |
[
"Er",
"Mo",
"Na",
"O",
"P"
] | 52 | A8B2CDE | ErMoNa2O8P | Er4 Mo4 Na8 O32 P4 | 5 | [
1,
1,
1
] | 3 | [
[
6.58313716,
0,
2.07703699
],
[
2.03083045,
10.10927344,
5.03441118
],
[
-0.00111202,
0.00256974,
11.47462242
]
] | mp-556289 | [
[
2.6495452142343656,
8.00187105429731,
8.908312531525992
],
[
4.868127324919038,
2.9485192042973085,
13.148947844562999
],
[
5.963310375765634,
2.109972125702692,
9.677758058474009
],
[
6.814804285597596,
6.061639403671971,
7.177658591922909
],
[
... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Er",
"Er",
"Er",
"Er",
"Mo",
"Mo",
"Mo",
"Mo",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2014-02-18 18:48:36 | [
0.07692307692307693,
0.07692307692307693,
0.15384615384615385,
0.6153846153846154,
0.07692307692307693
] | [] | -361.877778 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 0.140462 | pbe | true | b691c1153fc2b83811c684e70779d696_73_Na8Er4Mo4P4O32 |
[
"Eu",
"F",
"K",
"O",
"Si"
] | 58 | A32B12C9D3E2 | Eu3F2K9O32Si12 | Eu3 F2 K9 O32 Si12 | 5 | [
1,
1,
1
] | 3 | [
[
6.99393597,
0.02331423,
0.05147402
],
[
2.00385842,
11.40057527,
0.46113394
],
[
-0.0220893,
-0.01768812,
11.66481487
]
] | mp-555060 | [
[
4.607814701606821,
5.837964061668783,
8.036490147064825
],
[
4.367890388393179,
5.568237318331216,
4.140932682935175
],
[
-0.01104465,
-0.00884406,
5.832407435
],
[
8.230101457414547,
7.652596454377258,
6.088314548706555
],
[
5.8551686469311095,
... | [{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Eu",
"Eu",
"Eu",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2014-03-07 17:22:15 | [
0.05172413793103448,
0.034482758620689655,
0.15517241379310345,
0.5517241379310345,
0.20689655172413793
] | [] | -423.738884 | [
6.136,
6.136,
6.39,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0.001,
0.002,
0,
0.001,
0.002,
0.002,
0,
0,
0,
0.001,
0.002,
-0.029,
-0.062,
-0.003,
-0.002,
-0.015,
-0.005,
-0.005,
-0.062,
-0.005,
-0.002,
-0.062,
-0.03,
-0.003,
-0.03,
-0.072,
-0.00... | [] | 17.92 | 0.790819 | pbe | true | 7d4099a3b2ded1e07916a15b06ea9e29_2_K9Eu3Si12O32F2 |
[
"Bi",
"Si",
"Tl"
] | 4 | A2BC | Bi2SiTl | Tl1 Si1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
5.35996024,
0,
0
],
[
2.67998012,
4.64186173,
0
],
[
2.67998012,
1.54728724,
4.3763892
]
] | agm002382201 | [
[
8.039940360000001,
4.6418617275,
3.2822919
],
[
2.67998012,
1.5472872425,
1.0940973
],
[
5.35996024,
3.094574485,
2.1881946
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Tl",
"Si",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.816735,
0,
0
],
[
0,
1.816735,
0
],
[
0,
0,
1.816735
]
] | -14.065775 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.739579 | pbe | true | db53755993799d65bf950dce1c27f973_225_Tl1Si1Bi2 |
[
"Eu",
"Fe",
"O",
"P",
"Rb"
] | 56 | A34B8C7D6E | EuFe6O34P8Rb7 | Eu1 Fe6 O34 P8 Rb7 | 5 | [
1,
1,
1
] | 3 | [
[
9.40909636,
-0.00565763,
-0.64968921
],
[
-4.48194221,
8.98095051,
-0.34895848
],
[
-0.02439237,
-0.00523714,
10.1431975
]
] | mp-1198666 | [
[
-0.2615831448903818,
1.8754351708640857,
3.352116088561849
],
[
5.164344924890383,
7.094620569135914,
5.79243372143815
],
[
1.5047740399166551,
8.75427549847247,
3.052990208599639
],
[
3.3979877400833445,
0.21578024152753036,
6.091559601400359
],
[
... | [{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Eu",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"... | 2019-01-12 03:24:24 | [
0.017857142857142856,
0.10714285714285714,
0.6071428571428571,
0.14285714285714285,
0.125
] | [
[
-3.53311545,
-1.34147219,
-0.37874089
],
[
-1.34147217,
-4.61598086,
1.13938502
],
[
-0.3787408,
1.13938501,
-3.15550438
]
] | -382.502199 | [
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0,
6.226,
4.369,
4.369,
4.329,
4.329,
4.362,
4.362,
0.014,
0.014,
0.013,
0.013,
0.012,
0.012,
0.013,
0.013,
0.063,
0.063,
0.086,
0.086,
0.079,
0.079,
0.064,
0.064,
0.072,
0.072,
0.325,
0.325,
0.1,
0.1,
... | [
[
0.04191377,
-0.01416549,
-0.02924194
],
[
-0.04191377,
0.01416549,
0.02924194
],
[
0.0210166,
-0.04363126,
0.00493133
],
[
-0.0210166,
0.04363126,
-0.00493133
],
[
0.02966201,
0.0326255,
-0.0051594
],
[
-0.02966201,
-0.0326255... | 35.188 | 1.077848 | pbe | true | 943d9f48963884ef8ffd67483ad2331d_2_Rb7Eu1Fe6P8O34 |
[
"Nd",
"Pr",
"Se"
] | 4 | A2BC | NdPrSe2 | Pr1 Nd1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
5.19112293,
0,
0
],
[
2.59556146,
4.49564433,
0
],
[
2.59556146,
1.49854811,
4.23853412
]
] | agm001111608 | [
[
0,
0,
0
],
[
5.191122925,
2.99709622,
2.11926706
],
[
2.5955614625,
1.49854811,
1.05963353
],
[
7.7866843875,
4.49564433,
3.1789005899999996
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Pr",
"Nd",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.9274854,
0,
0
],
[
0,
0.9274854,
0
],
[
0,
0,
0.9274854
]
] | -23.076232 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000236 | 2.717806 | pbe | true | 570aa34102b4c94eb54ba58890692e9f_225_Pr1Nd1Se2 |
[
"Au",
"Ir",
"Te"
] | 4 | A2BC | Au2IrTe | Te1 Ir1 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
5.08804722,
-0.00949298,
0
],
[
-2.02257684,
4.66877902,
0
],
[
0,
0,
3.18695853
]
] | agm004271824 | [
[
0,
0,
0
],
[
1.53273519,
2.32964302,
0
],
[
2.54402361,
-0.00474649,
1.593479265
],
[
-1.01128842,
2.33438951,
1.593479265
]
] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Ir",
"Te"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.792895,
-0.09861838,
0
],
[
-0.09861838,
3.7078862,
0
],
[
0,
0,
4.18153
]
] | -16.583267 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000281 | 3.599632 | pbe | true | 9e658a03a57339b1c89ff1f6586953ce_65_Te1Ir1Au2 |
[
"C",
"Cr",
"K",
"O",
"P"
] | 24 | A7B2CDE | CCrK2O7P | C2 Cr2 K4 O14 P2 | 5 | [
1,
1,
1
] | 3 | [
[
9.72472026,
0.00021609,
-0.08035429
],
[
0.00014876,
6.69843583,
-0.00005484
],
[
0.08977544,
-0.0000445,
5.58520075
]
] | mp-756910 | [
[
2.371554693301333,
3.186477766659856,
1.3430066705434678
],
[
2.3716086880184086,
0.1628412120685276,
1.343137729969187
],
[
7.442628141929569,
3.5120889185524558,
4.1615533166583205
],
[
7.442761368328596,
6.53573900707635,
4.161549019237371
],
[
... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"K",
"K",
"K",
"Cr",
"Cr",
"P",
"P",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2020-06-03 11:18:40 | [
0.08333333333333333,
0.08333333333333333,
0.16666666666666666,
0.5833333333333334,
0.08333333333333333
] | [
[
0.96963525,
-0.0111326,
-0.08142697
],
[
-0.0111316,
0.33799897,
0.00700498
],
[
-0.06345824,
0.00700409,
0.30165014
]
] | -166.047064 | [
0.001,
0.001,
0.001,
0.001,
2.969,
2.969,
0.005,
0.005,
0.009,
0.009,
-0.007,
-0.037,
-0.035,
-0.009,
-0.009,
0.003,
0.007,
0.007,
0.003,
-0.009,
-0.009,
-0.035,
-0.037,
-0.007
] | [
[
-0.01800368,
-0.00971152,
0.00588391
],
[
-0.01580064,
0.01003036,
0.00639993
],
[
0.01736769,
0.01001054,
-0.00727713
],
[
0.01751028,
-0.01068494,
-0.00565779
],
[
-0.00468872,
0.00178822,
0.01970639
],
[
-0.00519062,
0.0043... | 5.796 | -0.045949 | pbe | true | 53dce8cf152ba0dd28ef87267b82b28b_11_K4Cr2P2C2O14 |
[
"C",
"Cr",
"Na",
"O",
"P"
] | 56 | A16B5C4D2E | C4Cr2Na5O16P | C8 Cr4 Na10 O32 P2 | 5 | [
1,
1,
1
] | 3 | [
[
-6.94808525,
7.02953269,
0.03920484
],
[
6.90835066,
0,
6.89251716
],
[
6.94808525,
7.02953269,
-0.03920484
]
] | mp-776311 | [
[
-2.3926630109426683,
8.822837547794496,
1.653781977035569
],
[
-1.6582352691640554,
5.238917261117371,
2.387481185684028
],
[
1.0615123190573308,
5.236227832205504,
5.100040557035569
],
[
1.7270876650000002,
12.988063072002017,
1.72312929
],
[
1.... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Cr",
"Cr",
"Cr",
"Cr",
"P",
"P",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"... | 2014-02-22 10:26:33 | [
0.14285714285714285,
0.07142857142857142,
0.17857142857142858,
0.5714285714285714,
0.03571428571428571
] | [] | -383.694186 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
3.007,
2.99,
2.989,
3.004,
0,
0,
0.013,
0.012,
0.013,
0.012,
0.013,
0.012,
0.012,
0.013,
-0.018,
-0.02,
-0.016,
-0.02,
-0.017,
-0.003,
-0.002,
-0.016,
-0.02,
-0.017,
-0.019,
-0.002,
-0.003,
-0.02,
-0.016,
-0.... | [] | 11.634 | 2.282732 | pbe | true | e2d28fd70ea4a0bd98e07a4451053adc_15_Na10Cr4P2C8O32 |
[
"Eu",
"La",
"Nb",
"O",
"Sr"
] | 40 | A6BCDE | EuLaNbO6Sr | Eu4 La4 Nb4 O24 Sr4 | 5 | [
1,
1,
1
] | 3 | [
[
8.59667537,
0,
0
],
[
0,
8.60078222,
0
],
[
0,
0,
8.58256977
]
] | mp-1519835 | [
[
0,
4.30039111,
4.291284885
],
[
4.298337685,
0,
4.291284885
],
[
4.298337685,
4.30039111,
0
],
[
0,
4.30039111,
0
],
[
6.445043322106233,
6.448152557623917,
6.435750313881742
],
[
2.151632047893766,
2.1526296623760817,
6.4... | [{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"La",
"La",
"La",
"La",
"Eu",
"Eu",
"Eu",
"Eu",
"Nb",
"Nb",
"Nb",
"Nb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2020-05-08 08:48:29 | [
0.1,
0.1,
0.1,
0.6,
0.1
] | [
[
-11.85090245,
0,
0
],
[
0,
-13.36134953,
0
],
[
0,
0,
-12.35755138
]
] | -343.943351 | [
0.001,
0.001,
0.001,
0.001,
0.016,
0.016,
0.016,
0.016,
6.767,
6.761,
6.864,
6.865,
0.072,
0.072,
0.072,
0.072,
-0.017,
-0.017,
-0.017,
-0.017,
-0.016,
-0.016,
-0.016,
-0.016,
-0.003,
-0.003,
-0.003,
-0.003,
-0.006,
-0.006,
-0.006,
-0.006,
-0.004,
-0... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0337342,
0.0929461,
0.00471406
],
[
-0.0337342,
-0.0929461,
0.00471406
],
[
-0.0337342,
0.0929461,
-0.00471406
],
[
0.0337342,
-0.0929461,
... | 27.405 | 5.488767 | pbe | true | 2924bf1d24e9789622a7e14578d2e387_16_Sr4La4Eu4Nb4O24 |
[
"Nd",
"Pr",
"Tc"
] | 4 | A2BC | NdPr2Tc | Pr2 Nd1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
5.66851646,
0,
0
],
[
2.83425823,
4.90907925,
0
],
[
2.83425823,
1.63635975,
3.94911087
]
] | agm001972077 | [
[
2.83425539574177,
1.6363581136402499,
1.177898534817291
],
[
8.50277752425823,
4.9090808863597495,
2.7712123351827094
],
[
5.66851646,
3.2727195,
1.974555435
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Pr",
"Pr",
"Nd",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.56329,
0,
0
],
[
0,
1.56329,
0
],
[
0,
0,
1.6198975
]
] | -23.358267 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.0015498
],
[
0,
0,
0.0015498
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000346 | 5.633452 | pbe | true | a08cd917dd8fe7079c3ee81bb9fb959e_166_Pr2Nd1Tc1 |
[
"Eu",
"La",
"O",
"Sb",
"Sr"
] | 20 | A6BCDE | EuLaO6SbSr | Sr2 La2 Eu2 Sb2 O12 | 5 | [
1,
1,
1
] | 3 | [
[
5.93097837,
-0.00193485,
-0.01169942
],
[
0.00075768,
6.10096428,
0.00028049
],
[
0.07660473,
0.01843829,
8.50131944
]
] | agm005271501 | [
[
0.0943121769342348,
5.824203445816995,
2.112091624208144
],
[
5.9140286030657645,
0.2932642741830054,
6.377808885791856
],
[
0.00037884,
3.05048214,
0.000140245
],
[
3.00379155,
0.00825172,
4.24481001
],
[
2.8949861233025596,
2.77271539823047... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Sr",
"Sr",
"La",
"La",
"Eu",
"Eu",
"Sb",
"Sb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
[
0.5022236,
0.07500354,
-0.11090368
],
[
0.07500337,
0.39862433,
-0.00457658
],
[
-0.11090373,
-0.00457651,
0.5545978
]
] | -153.750265 | [
0.002,
0.002,
0.032,
0.032,
6.813,
6.813,
0.015,
0.019,
-0.001,
-0.009,
-0.001,
-0.009,
-0.012,
-0.002,
-0.012,
-0.002,
-0.005,
-0.009,
-0.005,
-0.009
] | [
[
0.0007875,
0.0023384,
0.00087049
],
[
-0.0007875,
-0.0023384,
-0.00087049
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00040276,
0.00037884,
0.00074814
],
[
0.00040276,
-0.00037884,
-0.00074814
],
[
0,
0,
0
],
[
... | 13.994155 | 37.577225 | pbe | true | 3fc47366b79e2e86d5d633976532e666_2_Sr2La2Eu2Sb2O12 |
[
"Eu",
"Li",
"O",
"Sr",
"Te"
] | 20 | A6BCDE | EuLiO6SrTe | Sr2 Li2 Eu2 Te2 O12 | 5 | [
1,
1,
1
] | 3 | [
[
5.77646879,
0,
0
],
[
0,
5.64443624,
0.00856356
],
[
0,
5.5942956,
7.94753116
]
] | agm005232260 | [
[
4.112036610731897,
5.647715062877156,
5.96812194007348
],
[
1.6644321792681034,
2.850567262877156,
1.9943563600734804
],
[
4.300251582139906,
2.8175249411032275,
0.0043371399312279995
],
[
1.476217207860094,
5.614672741103227,
3.9781027199312278
],
[... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Sr",
"Sr",
"Li",
"Li",
"Eu",
"Eu",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
[
0.5883489,
0,
0
],
[
0,
0.512679,
0.02561272
],
[
0,
0.02561279,
1.140184
]
] | -135.737576 | [
0,
0,
0,
0,
6.333,
6.333,
0.009,
0.009,
-0.059,
-0.068,
-0.067,
-0.058,
-0.056,
-0.061,
-0.059,
-0.068,
-0.067,
-0.058,
-0.056,
-0.061
] | [
[
0.00262413,
-0.00240871,
0.00206199
],
[
-0.00262413,
-0.00240871,
0.00206199
],
[
-0.00029307,
0.00109877,
0.00371528
],
[
0.00029307,
0.00109877,
0.00371528
],
[
-0.00137179,
0.00072663,
-0.00145645
],
[
0.00137179,
0.000726... | 11.975149 | 20.189857 | pbe | true | 5bce984d4511dac8e6e43201161f1289_7_Sr2Li2Eu2Te2O12 |
[
"Nd",
"Pr",
"Te"
] | 4 | A2BC | Nd2PrTe | Pr1 Nd2 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
3.9749211,
0,
0
],
[
1.98746055,
3.44238265,
0
],
[
1.98746055,
1.14746088,
10.94497218
]
] | agm001949184 | [
[
0,
0,
0
],
[
3.9749211,
2.294921765,
5.47248609
],
[
1.98746253746055,
1.1474620284912829,
7.5616631458664525
],
[
5.96237966253945,
3.442381501508717,
3.3833090341335477
]
] | [{"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": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Pr",
"Te",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.878572,
0,
0
],
[
0,
0.878572,
0
],
[
0,
0,
0.73369944
]
] | -18.747832 | [
0.379,
-0.004,
0.118,
0.118
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00146128
],
[
0,
0,
-0.00146128
]
] | 1.168024 | 5.684792 | pbe | true | 44936ced0eb8f0649d65196e59b7d7cc_166_Pr1Nd2Te1 |
[
"Co",
"Sb",
"Zn"
] | 4 | A2BC | CoSb2Zn | Zn1 Co1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
5.74795063,
-0.02173529,
0
],
[
3.0314944,
4.88358993,
0
],
[
-4.38972158,
-2.4309268,
2.80363129
]
] | agm004417319 | [
[
2.8739757825000005,
-0.01086738499999984,
1.401815645
],
[
0,
0,
0
],
[
1.5157476675000003,
2.4417952250000003,
1.401815645
],
[
4.389722515,
2.4309273200000003,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Co",
"Sb",
"Sb",
"Zn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.7616305,
-0.09878921,
6.5e-7
],
[
-0.09878921,
1.8853151,
3.6e-7
],
[
6.5e-7,
3.6e-7,
1.940025
]
] | -14.947314 | [
1.203,
-0.005,
-0.023,
0.015
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.143993 | 4.419683 | pbe | true | 3c8298852657de6387b9210747e8bced_119_Zn1Co1Sb2 |
[
"F",
"Fe",
"H",
"K",
"O"
] | 44 | A5B2C2DE | F5FeH2K2O | F20 Fe4 H8 K8 O4 | 5 | [
1,
1,
1
] | 3 | [
[
0.00000244,
7.98974476,
0.00000583
],
[
-9.83557893,
-0.00000218,
1.10788583
],
[
-0.00145005,
0.0000059,
8.00107968
]
] | mp-696335 | [
[
-1.9974054466715352,
4.009593788444987,
7.954378683330165
],
[
-6.915303320141297,
0.014662712282741202,
8.50822394482995
],
[
-7.840343843749417,
4.009589624108956,
5.155113460794933
],
[
-2.92242932450441,
0.0147152181958446,
4.601233896400183
],
[... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"Fe",
"Fe",
"Fe",
"Fe",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2020-04-25 12:47:22 | [
0.45454545454545453,
0.09090909090909091,
0.18181818181818182,
0.18181818181818182,
0.09090909090909091
] | [
[
1.07348716,
0.00154868,
-0.1084938
],
[
0.0015485,
0.24745114,
0.00173851
],
[
-0.10841884,
0.00173865,
1.00627201
]
] | -215.757738 | [
0,
0,
0,
0,
0,
0,
0,
0,
-4.447,
-4.448,
4.448,
4.448,
0.003,
-0.003,
0.003,
-0.003,
0.003,
-0.003,
0.003,
-0.003,
0.048,
-0.048,
0.048,
-0.048,
0.093,
-0.093,
0.093,
-0.093,
0.075,
-0.075,
0.075,
-0.075,
0.075,
-0.075,
0.075,
-0.075,
0.09,
-0... | [
[
0.00037089,
-0.00574424,
-0.00920797
],
[
0.00059241,
-0.00631933,
-0.00999014
],
[
0.00029,
-0.0062957,
0.00983733
],
[
-0.00107105,
-0.00685511,
0.00998381
],
[
-0.00057065,
0.00634507,
0.01011266
],
[
-0.00109994,
0.0068301... | 0.001 | -2.476128 | pbe | true | d7f6253a16c6aa40a4ecaf37bcf4aec1_15_K8Fe4H8O4F20 |
[
"Bi",
"Sn",
"Sr"
] | 10 | A2B2C | BiSn2Sr2 | Sr4 Sn4 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
8.35589995,
0,
0
],
[
0,
8.35589995,
0
],
[
0,
0,
4.86766111
]
] | agm003021045 | [
[
1.4691392591899703,
5.647089234189971,
2.433830555
],
[
5.647089234189971,
6.8867606908100285,
2.433830555
],
[
6.8867606908100285,
2.708810715810029,
2.433830555
],
[
2.708810715810029,
1.4691392591899703,
2.433830555
],
[
0,
0,
0
],
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Bi",
"Bi",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
2.0382943,
0,
0
],
[
0,
2.0382943,
0
],
[
0,
0,
2.161956
]
] | -36.669558 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00301785,
0.00301785,
0
],
[
0.00301785,
-0.00301785,
0
],
[
-0.00301785,
-0.00301785,
0
],
[
-0.00301785,
0.00301785,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01296414,
0.01296414,
0
],
[
0.01296414,
... | 0 | 2.865418 | pbe | true | e2052b051ebcc0f316d2a94d5e6fd69d_127_Sr4Sn4Bi2 |
[
"F",
"Fe",
"K",
"O",
"P"
] | 60 | A7B2C2D2E2 | F2Fe2K2O7P2 | F8 Fe8 K8 O28 P8 | 5 | [
1,
1,
1
] | 3 | [
[
7.31031887,
0,
0
],
[
0,
11.11278956,
0
],
[
0,
0,
11.89247913
]
] | mp-651601 | [
[
4.18752383019003,
10.570637007921597,
9.694888128781821
],
[
6.777954474809969,
5.014242227921598,
8.14383056621818
],
[
6.777954474809969,
10.570637007921597,
3.748648563781821
],
[
4.18752383019003,
5.014242227921598,
2.197591001218179
],
[
0.5... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2014-03-05 20:23:08 | [
0.13333333333333333,
0.13333333333333333,
0.13333333333333333,
0.4666666666666667,
0.13333333333333333
] | [] | -369.327567 | [
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
3.727,
3.727,
3.727,
3.74,
3.74,
3.727,
3.74,
3.74,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.023,
0.023,
0.023,
0.069,
0.023,
0.019,
0.01,
0.01,
0.069,
0.019,
0.019,
0.019,
... | [] | 30.852 | 2.071152 | pbe | true | d18b19cdb8633374522595f4b95b7106_60_K8Fe8P8O28F8 |
[
"F",
"Fe",
"K",
"O",
"Pb"
] | 20 | A6BCDE | F6FeKOPb | K2 Fe2 Pb2 O2 F12 | 5 | [
1,
1,
1
] | 3 | [
[
6.16979927,
-0.01005333,
0.01988898
],
[
0.14765313,
6.16990851,
-0.02970504
],
[
0.09354894,
0.23153168,
8.99151031
]
] | agm003276130 | [
[
1.6974941686041172,
4.925967487028406,
8.972702553953905
],
[
4.713507319049014,
1.465425542880103,
0.008991666341054803
],
[
1.6967086245323868,
1.7860349744496453,
7.005555083774772
],
[
4.7142927154676135,
4.6053518855503555,
1.9761391662252281
],
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"K",
"K",
"Fe",
"Fe",
"Pb",
"Pb",
"O",
"O",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.1,
0.1
] | [
[
1.795924,
0.0310883,
0.01955808
],
[
0.03108845,
1.7851704,
0.02238436
],
[
0.01955831,
0.02238463,
2.0494866
]
] | -98.810602 | [
0,
0,
4.447,
4.447,
0.02,
0.02,
0.801,
0.801,
0.115,
0.115,
0.087,
0.087,
0.058,
0.058,
0.071,
0.071,
0.061,
0.061,
0.071,
0.071
] | [
[
0.00019634,
-0.00035362,
-0.00021333
],
[
-0.00019634,
0.00035362,
0.00021333
],
[
-0.00052292,
-0.00264652,
-0.00432249
],
[
0.00052292,
0.00264652,
0.00432249
],
[
0.00034447,
0.00171054,
-0.00075252
],
[
-0.00034447,
-0.001... | 11.999996 | 0 | pbe | true | 6b207d726a638b39f85a7e31a2de210b_2_K2Fe2Pb2O2F12 |
[
"F",
"Fe",
"Li",
"O",
"P"
] | 94 | A24B7C7D6E3 | F3Fe7Li7O24P6 | F6 Fe14 Li14 O48 P12 | 5 | [
1,
1,
1
] | 3 | [
[
6.80753555,
11.76896438,
-0.01926816
],
[
-6.81113095,
11.77121659,
-0.01745572
],
[
-0.001386,
-0.01012345,
6.41019606
]
] | mp-760108 | [
[
-4.526510349005499,
13.910682488850322,
1.6118474785643253
],
[
-3.81300968896163,
10.853542989675978,
4.831818536163864
],
[
-2.5071646302889334,
16.201006586039558,
4.822602764258158
],
[
-1.702483064024662,
5.930048793330237,
1.6351556248927213
],
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"... | 2014-05-02 14:57:37 | [
0.06382978723404255,
0.14893617021276595,
0.14893617021276595,
0.5106382978723404,
0.1276595744680851
] | [] | -625.072145 | [
0,
0,
0,
0,
0,
0,
0.002,
0.002,
0,
0,
0,
0,
0,
0,
3.782,
3.782,
3.784,
3.781,
3.783,
3.782,
3.797,
3.796,
3.783,
3.781,
3.781,
3.783,
3.783,
3.782,
0.012,
0.012,
0.012,
0.013,
0.012,
0.013,
0.013,
0.012,
0.012,
0.013,
0.012,
0.012,
0.03... | [] | 54.774 | 2.665742 | pbe | true | df332e7902c77ed3e8f1f89c393b1e15_1_Li14Fe14P12O48F6 |
[
"F",
"Fe",
"Na",
"O",
"S"
] | 64 | A8B3C2D2E | F2FeNa3O8S2 | F8 Fe4 Na12 O32 S8 | 5 | [
1,
1,
1
] | 3 | [
[
0,
0,
6.73968792
],
[
8.94933375,
0,
0
],
[
0,
14.24180388,
0
]
] | mp-1194982 | [
[
5.960250460433062,
12.875377852020447,
3.5114853761204783
],
[
7.463750164566937,
8.487327967979553,
0.1416414161204784
],
[
1.4855835854330623,
8.487327967979553,
3.2282025438795214
],
[
2.9890832895669375,
12.875377852020447,
6.598046503879521
],
[... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Fe",
"Fe",
"Fe",
"Fe",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2019-01-12 00:26:58 | [
0.125,
0.0625,
0.1875,
0.5,
0.125
] | [
[
-1.28067342,
0,
0
],
[
0,
-0.78599627,
0
],
[
0,
0,
-1.41989341
]
] | -365.157932 | [
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0.001,
0.001,
0.001,
4.409,
4.409,
4.409,
4.409,
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.066,
0.066,
0.066,
0.066,
0.066,
0.066,
0.066,
0.066,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,... | [
[
-0.00630781,
0.04117703,
-0.00800265
],
[
0.00630781,
-0.04117703,
-0.00800265
],
[
-0.00630781,
-0.04117703,
0.00800265
],
[
0.00630781,
0.04117703,
0.00800265
],
[
0.00630781,
-0.04117703,
0.00800265
],
[
-0.00630781,
0.0411... | 19.632 | 0.195159 | pbe | true | b09813e16bf7962507bd9c530ca7ba96_60_Na12Fe4S8O32F8 |
[
"Bi",
"Sn",
"Ti"
] | 5 | A3BC | BiSnTi3 | Ti3 Sn1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.15860702,
0,
0
],
[
0,
5.15860702,
0
],
[
0,
0,
5.15860702
]
] | agm002613104 | [
[
0,
2.57930351,
0
],
[
0,
0,
2.57930351
],
[
2.57930351,
0,
0
],
[
0,
0,
0
],
[
2.57930351,
2.57930351,
2.57930351
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Ti",
"Bi",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.0574822,
0,
0
],
[
0,
3.0574822,
0
],
[
0,
0,
3.0574822
]
] | -27.024386 | [
1.113,
1.296,
1.057,
-0.003,
-0.105
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.231437 | 6.687363 | pbe | true | 44e59346f686f823b48ab99cac6a257d_221_Ti3Sn1Bi1 |
[
"F",
"Ge",
"H",
"N",
"O"
] | 72 | A8B6C2DE | F6GeH8N2O | F24 Ge4 H32 N8 O4 | 5 | [
1,
1,
1
] | 3 | [
[
8.95367706,
0,
0
],
[
0,
9.41194451,
0
],
[
0,
0,
7.48229594
]
] | mp-703461 | [
[
1.4027940738151439,
2.3529861275,
7.405208912671515
],
[
5.8796326038151445,
2.3529861275,
3.8182349973284846
],
[
7.550882986184856,
7.0589583825,
0.0770870273284846
],
[
3.0740444561848563,
7.0589583825,
3.6640609426715156
],
[
3.93719656351266... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",... | 2014-05-08 21:20:03 | [
0.3333333333333333,
0.05555555555555555,
0.4444444444444444,
0.1111111111111111,
0.05555555555555555
] | [] | -355.314152 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [] | 0 | -1.358824 | pbe | true | 05f643192ce83fe987671c52a7b9f093_62_Ge4H32N8O4F24 |
[
"F",
"H",
"In",
"N",
"O"
] | 60 | A7B4C2DE | F4H7InN2O | F16 H28 In4 N8 O4 | 5 | [
1,
1,
1
] | 3 | [
[
6.88678071,
0,
0
],
[
0,
8.75493591,
0
],
[
0,
0,
9.29824651
]
] | mp-706283 | [
[
5.955588512894547,
6.261247378402107,
4.156657249651987
],
[
4.374582552105453,
2.493688531597893,
8.805780504651986
],
[
2.512198157894548,
6.871156486597894,
5.141589260348014
],
[
0.9311921971054523,
1.883779423402107,
0.4924660053480132
],
[
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"In",
"In",
"In",
"In",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"F",... | 2013-12-19 17:57:00 | [
0.26666666666666666,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333,
0.06666666666666667
] | [] | -294.530328 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 0.127654 | pbe | true | 66b3d1e624a20bae340cc3b16efaa6fc_19_In4H28N8O4F16 |
[
"F",
"H",
"In",
"O",
"Zn"
] | 56 | A14B7C5DE | F5H14InO7Zn | F10 H28 In2 O14 Zn2 | 5 | [
1,
1,
1
] | 3 | [
[
6.20550359,
0.00582584,
-2.46232327
],
[
-3.23573145,
7.13891426,
-4.70022675
],
[
0.02046231,
-0.01908034,
11.98066075
]
] | mp-729903 | [
[
-1.6076345699999999,
3.55991696,
3.6402170000000003
],
[
1.4848860700000002,
3.57237005,
-3.5812750099999997
],
[
3.11298295,
-0.006627250000000001,
4.75916874
],
[
0,
0,
0
],
[
-2.3762022681541697,
5.475661723652234,
1.8057993036860893
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"In",
"In",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",... | 2014-02-25 04:19:43 | [
0.17857142857142858,
0.5,
0.03571428571428571,
0.25,
0.03571428571428571
] | [] | -269.355491 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -0.949799 | pbe | true | 6491fb3ccd647ab448c4042b0d52ee4f_2_Zn2In2H28O14F10 |
[
"F",
"H",
"K",
"Mo",
"O"
] | 20 | A5B2CDE | F5HK2MoO | K4 Mo2 H2 O2 F10 | 5 | [
1,
1,
1
] | 3 | [
[
4.50906848,
4.47896096,
-0.20009714
],
[
-4.50906848,
4.47896096,
-0.20009714
],
[
0,
0.58344879,
9.20458094
]
] | agm005283171 | [
[
-2.1903344386165533,
2.775640887425107,
6.463363331174937
],
[
-2.1903344386165537,
6.765729822574893,
2.3410233288250617
],
[
4.456081063570975,
4.478960959999999,
-0.20009714
],
[
0.1813504957412291,
4.47896096,
-0.20009714
],
[
-2.190238756183... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"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"]}] | [
"K",
"K",
"K",
"K",
"Mo",
"Mo",
"H",
"H",
"O",
"O",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.5,
0.1,
0.2,
0.1,
0.1
] | [
[
1.2399764,
0,
0
],
[
0,
1.4174764,
-0.15710782
],
[
0,
-0.15710782,
1.4839237
]
] | -96.879902 | [
0.001,
0.001,
0,
0,
1.033,
1.033,
0.38,
0.38,
-0.083,
-0.083,
-0.006,
-0.006,
0.025,
0.025,
0.022,
0.022,
0.021,
0.021,
0.022,
0.022
] | [
[
0.00013646,
-0.00194687,
-0.0015068
],
[
0.00013646,
0.00194687,
0.0015068
],
[
-0.00175902,
0,
0
],
[
0.00206625,
0,
0
],
[
0.00021947,
-0.00036432,
0.00106311
],
[
0.00021947,
0.00036432,
-0.00106311
],
[
0.00174... | 3.999999 | 0 | pbe | true | d45ae18c7657136a3b86f045f2815e28_5_K4Mo2H2O2F10 |
[
"F",
"H",
"K",
"O",
"P"
] | 40 | A4B3CDE | FH3KO4P | F4 H12 K4 O16 P4 | 5 | [
1,
1,
1
] | 3 | [
[
6.22233457,
0,
0.0904406
],
[
0,
12.27229495,
0
],
[
-2.98659851,
0,
6.38820063
]
] | mp-761185 | [
[
-1.7192865203071437,
1.6232656572577122,
5.653760739739437
],
[
-0.2259872653071438,
4.512881817742287,
2.4596604247394374
],
[
3.461723325307144,
7.759413132257712,
4.018980805260563
],
[
4.955022580307144,
10.649029292742286,
0.8248804902605629
],
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"K",
"K",
"K",
"P",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"F",
"F",
"F",
"F"
] | 2014-05-06 04:10:40 | [
0.1,
0.3,
0.1,
0.4,
0.1
] | [] | -226.312325 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -1.512625 | pbe | true | caeb5e19fc75bc58416eb3db7d98789a_14_K4P4H12O16F4 |
[
"Bi",
"Sr",
"Tl"
] | 3 | ABC | BiSrTl | Sr1 Tl1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
5.65223703,
0,
0
],
[
2.82611852,
4.89498086,
0
],
[
2.82611852,
1.63166029,
4.61503221
]
] | agm001240146 | [
[
0,
0,
0
],
[
5.652237035,
3.2633205750000003,
2.307516105
],
[
2.8261185175,
1.6316602875000001,
1.1537580525
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Tl",
"Bi"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.309744,
0,
0
],
[
0,
1.309744,
0
],
[
0,
0,
1.309744
]
] | -9.20047 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.929966 | pbe | true | ce79fc019bb145b868db2b3cdf23895e_216_Sr1Tl1Bi1 |