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{
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{
"id": "mp-1074700",
"created_at": "2022-09-04T14:48:16.549262Z",
"structure_string": "Mg8 Si4\n1.0\n5.663163 0.000000 0.000000\n-1.415576 6.753092 0.000000\n-1.763768 -2.668218 6.298562\nMg Si\n8 4\ndirect\n0.672128 0.747087 0.024478 Mg\n0.663890 0.351770 0.176256 Mg\n0.157993 0.221446 0.232958 Mg\n0.472485 0.270386 0.674193 Mg\n0.547236 0.683557 0.512096 Mg\n0.872532 0.088389 0.516208 Mg\n0.113136 0.487621 0.967987 Mg\n0.213587 0.918989 0.833328 Mg\n0.049175 0.750843 0.373596 Si\n0.099421 0.499855 0.570838 Si\n0.374735 0.918064 0.251765 Si\n0.764034 0.062512 0.866307 Si\n",
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"spacegroup": 1
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{
"id": "mp-1179268",
"created_at": "2022-09-04T14:48:16.566953Z",
"structure_string": "Ti4 O6\n1.0\n3.360822 5.865527 12.359120\n-1.369308 4.008315 6.042304\n-2.614242 -5.398870 -4.755231\nTi O\n4 6\ndirect\n0.311572 0.222237 0.036288 Ti\n0.688428 0.777763 0.963712 Ti\n0.275284 0.722237 0.963712 Ti\n0.724716 0.277763 0.036288 Ti\n0.405143 0.854867 0.083907 O\n0.926145 0.250000 0.852290 O\n0.678763 0.645133 0.083907 O\n0.594857 0.145133 0.916093 O\n0.073855 0.750000 0.147710 O\n0.321237 0.354867 0.916093 O\n",
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"volume": 135.60687323215848,
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"formula_full": "Ti4 O6",
"formula_reduced": "Ti2O3",
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"updated_at": "2021-11-28T01:38:54.239000Z",
"spacegroup": 15
},
{
"id": "mp-684898",
"created_at": "2022-09-04T14:48:16.581125Z",
"structure_string": "Cu18 S11\n1.0\n-3.839476 0.000000 0.000000\n1.901705 3.350729 0.000000\n-0.708252 -1.535395 -35.053640\nCu S\n18 11\ndirect\n0.032294 0.060847 0.080752 Cu\n0.318772 0.724190 0.152520 Cu\n0.583100 0.907637 0.217079 Cu\n0.829240 0.546169 0.256492 Cu\n0.078073 0.141792 0.335949 Cu\n0.192654 0.380050 0.402372 Cu\n0.520205 0.039950 0.439030 Cu\n0.850555 0.696585 0.524411 Cu\n0.881181 0.766999 0.652740 Cu\n0.242400 0.491178 0.745135 Cu\n0.206933 0.407319 0.604327 Cu\n0.567179 0.131187 0.696657 Cu\n0.609319 0.225072 0.837269 Cu\n0.995169 0.986030 0.931331 Cu\n0.937773 0.868520 0.791115 Cu\n0.322721 0.631138 0.885654 Cu\n0.335295 0.672988 0.965981 Cu\n0.677560 0.366886 0.999519 Cu\n0.012448 0.035305 0.003903 S\n0.365389 0.729416 0.089935 S\n0.711094 0.454794 0.183919 S\n0.483302 0.958660 0.368410 S\n0.140224 0.205916 0.273926 S\n0.852036 0.704712 0.458161 S\n0.547443 0.094158 0.630566 S\n0.185896 0.371586 0.541270 S\n0.908856 0.819751 0.722709 S\n0.649227 0.297214 0.902426 S\n0.273845 0.548320 0.812988 S\n",
"nsites": 29,
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"elements": [
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"chemical_system": "Cu-S",
"density": 5.510536883129754,
"density_atomic": 0.06430631360145132,
"volume": 450.9666061676641,
"volume_molar": 9.364773725521234,
"formula_full": "Cu18 S11",
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"formula_anonymous": "A11B18",
"energy": -127.05576927,
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"updated_at": "2021-11-28T01:38:53.168000Z",
"spacegroup": 1
},
{
"id": "mp-556130",
"created_at": "2022-09-04T14:48:16.410768Z",
"structure_string": "Ge4 Xe4 F40\n1.0\n7.252479 0.000000 0.000000\n0.000000 7.547441 0.000000\n0.000000 0.000000 13.427776\nGe Xe F\n4 4 40\ndirect\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.750000 0.854416 0.635545 Xe\n0.250000 0.145584 0.364455 Xe\n0.250000 0.354416 0.864455 Xe\n0.750000 0.645584 0.135545 Xe\n0.436597 0.275323 0.526466 F\n0.250000 0.923084 0.029172 F\n0.018333 0.895895 0.651819 F\n0.750000 0.424961 0.214027 F\n0.936597 0.775323 0.973534 F\n0.481667 0.604105 0.151819 F\n0.750000 0.750309 0.770724 F\n0.436597 0.224677 0.026466 F\n0.250000 0.530026 0.973647 F\n0.563403 0.724677 0.473534 F\n0.750000 0.423084 0.470828 F\n0.936145 0.542423 0.627440 F\n0.250000 0.575039 0.785973 F\n0.981667 0.395895 0.848181 F\n0.250000 0.924961 0.285973 F\n0.436145 0.457577 0.372560 F\n0.250000 0.969974 0.473647 F\n0.250000 0.250309 0.729276 F\n0.750000 0.075039 0.714027 F\n0.563855 0.542423 0.627440 F\n0.063403 0.224677 0.026466 F\n0.981667 0.104105 0.348181 F\n0.750000 0.749691 0.270724 F\n0.063855 0.457577 0.372560 F\n0.018333 0.604105 0.151819 F\n0.563403 0.775323 0.973534 F\n0.518333 0.104105 0.348181 F\n0.063403 0.275323 0.526466 F\n0.436145 0.042423 0.872560 F\n0.936597 0.724677 0.473534 F\n0.481667 0.895895 0.651819 F\n0.750000 0.469974 0.026353 F\n0.250000 0.576916 0.529172 F\n0.936145 0.957577 0.127440 F\n0.518333 0.395895 0.848181 F\n0.563855 0.957577 0.127440 F\n0.750000 0.076916 0.970828 F\n0.750000 0.030026 0.526353 F\n0.063855 0.042423 0.872560 F\n0.250000 0.249691 0.229276 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Xe",
"F"
],
"chemical_system": "F-Ge-Xe",
"density": 3.5597832345780693,
"density_atomic": 0.06530567803768053,
"volume": 735.0050017443294,
"volume_molar": 9.221465791267496,
"formula_full": "Ge4 Xe4 F40",
"formula_reduced": "GeXeF10",
"formula_anonymous": "ABC10",
"energy": -170.91234729,
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"total_magnetization": 7.88e-05,
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"updated_at": "2021-11-28T01:38:54.477000Z",
"spacegroup": 62
},
{
"id": "mp-1220453",
"created_at": "2022-09-04T14:48:16.552568Z",
"structure_string": "Nb6 Sn1 S8\n1.0\n4.824267 -8.355876 0.000000\n4.824267 8.355876 0.000000\n0.000000 0.000000 3.410852\nNb Sn S\n6 1 8\ndirect\n0.487108 0.374683 0.748981 Nb\n0.625317 0.112425 0.748981 Nb\n0.887575 0.512892 0.748981 Nb\n0.512892 0.625317 0.251019 Nb\n0.374683 0.887575 0.251019 Nb\n0.112425 0.487108 0.251019 Nb\n0.000000 0.000000 0.500000 Sn\n0.333333 0.666667 0.750287 S\n0.666667 0.333333 0.249713 S\n0.339664 0.054553 0.751419 S\n0.945447 0.285111 0.751419 S\n0.714889 0.660336 0.751419 S\n0.660336 0.945447 0.248581 S\n0.054553 0.714889 0.248581 S\n0.285111 0.339664 0.248581 S\n",
"nsites": 15,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Nb-S-Sn",
"density": 5.631967120228376,
"density_atomic": 0.05454752696011267,
"volume": 274.9895519730638,
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"formula_full": "Nb6 Sn1 S8",
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"energy": -116.3442335,
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"updated_at": "2021-11-28T01:38:47.137000Z",
"spacegroup": 147
},
{
"id": "mp-768483",
"created_at": "2022-09-04T14:48:16.452533Z",
"structure_string": "Lu6 Sb10 O24\n1.0\n-5.384393 5.384393 5.384393\n5.384393 -5.384393 5.384393\n5.384393 5.384393 -5.384393\nLu Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Lu\n0.750000 0.500000 0.250000 Lu\n0.500000 0.250000 0.750000 Lu\n0.500000 0.750000 0.250000 Lu\n0.250000 0.750000 0.500000 Lu\n0.250000 0.500000 0.750000 Lu\n0.519766 0.000000 0.000000 Sb\n0.285118 0.000000 0.285118 Sb\n0.285118 0.285118 0.000000 Sb\n0.714882 0.000000 0.714882 Sb\n0.714882 0.714882 0.000000 Sb\n0.000000 0.519766 0.000000 Sb\n0.000000 0.000000 0.519766 Sb\n0.480234 0.480234 0.480234 Sb\n0.000000 0.285118 0.285118 Sb\n0.000000 0.714882 0.714882 Sb\n0.483933 0.000000 0.204221 O\n0.483933 0.204221 0.000000 O\n0.701462 0.497359 0.000000 O\n0.701462 0.000000 0.497359 O\n0.795897 0.298538 0.298538 O\n0.502641 0.502641 0.204103 O\n0.502641 0.204103 0.502641 O\n0.497359 0.701462 0.000000 O\n0.497359 0.000000 0.701462 O\n0.720288 0.516067 0.516067 O\n0.795779 0.279712 0.795779 O\n0.795779 0.795779 0.279712 O\n0.204221 0.483933 0.000000 O\n0.204221 0.000000 0.483933 O\n0.516067 0.720288 0.516067 O\n0.516067 0.516067 0.720288 O\n0.000000 0.483933 0.204221 O\n0.000000 0.204221 0.483933 O\n0.298538 0.795897 0.298538 O\n0.298538 0.298538 0.795897 O\n0.204103 0.502641 0.502641 O\n0.000000 0.701462 0.497359 O\n0.000000 0.497359 0.701462 O\n0.279712 0.795779 0.795779 O\n",
"nsites": 40,
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"volume": 624.4105672373798,
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"formula_full": "Lu6 Sb10 O24",
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"updated_at": "2021-11-28T01:40:07.448000Z",
"spacegroup": 217
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{
"id": "mp-1095532",
"created_at": "2022-09-04T14:48:16.493807Z",
"structure_string": "V4 Si4 Ni4\n1.0\n3.541571 0.000000 0.000000\n0.000000 5.974888 0.000000\n0.000000 0.000000 6.922200\nV Si Ni\n4 4 4\ndirect\n0.250000 0.026745 0.333166 V\n0.250000 0.526745 0.166834 V\n0.750000 0.973255 0.666834 V\n0.750000 0.473255 0.833166 V\n0.250000 0.269307 0.629170 Si\n0.250000 0.769307 0.870830 Si\n0.750000 0.730693 0.370830 Si\n0.750000 0.230693 0.129170 Si\n0.250000 0.146704 0.939388 Ni\n0.250000 0.646704 0.560612 Ni\n0.750000 0.853296 0.060612 Ni\n0.750000 0.353296 0.439388 Ni\n",
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],
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"density": 6.2450727169290845,
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"volume": 146.47714435596407,
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"formula_full": "V4 Si4 Ni4",
"formula_reduced": "VSiNi",
"formula_anonymous": "ABC",
"energy": -87.92235493999999,
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{
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"id": "mp-30253",
"created_at": "2022-09-04T14:48:16.450253Z",
"structure_string": "Na10 Sr1 Sn12\n1.0\n-5.678100 5.678100 5.678100\n5.678100 -5.678100 5.678100\n5.678100 5.678100 -5.678100\nNa Sr Sn\n10 1 12\ndirect\n0.250000 0.500000 0.750000 Na\n0.387952 0.387952 0.387952 Na\n0.000000 0.612048 0.000000 Na\n0.612048 0.000000 0.000000 Na\n0.000000 0.000000 0.612048 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.000000 0.000000 Sr\n0.628094 0.628094 0.816613 Sn\n0.000000 0.188519 0.371906 Sn\n0.188519 0.000000 0.371906 Sn\n0.811481 0.183387 0.811481 Sn\n0.183387 0.811481 0.811481 Sn\n0.816613 0.628094 0.628094 Sn\n0.000000 0.371906 0.188519 Sn\n0.371906 0.000000 0.188519 Sn\n0.628094 0.816613 0.628094 Sn\n0.188519 0.371906 0.000000 Sn\n0.371906 0.188519 0.000000 Sn\n0.811481 0.811481 0.183387 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Sn"
],
"chemical_system": "Na-Sn-Sr",
"density": 3.950367897137134,
"density_atomic": 0.03140933446207824,
"volume": 732.2663913101638,
"volume_molar": 19.173092531682816,
"formula_full": "Na10 Sr1 Sn12",
"formula_reduced": "Na10SrSn12",
"formula_anonymous": "AB10C12",
"energy": -69.1284745,
"energy_per_atom": -3.0055858478260866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.1284745,
"band_gap": 0.6698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.987000Z",
"spacegroup": 217
}
]
}