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{
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{
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{
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{
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{
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"structure_string": "Na4 Si2 Bi2 C2 O14\n1.0\n6.955854 0.000000 0.000000\n0.000000 5.357678 0.000000\n0.000000 0.191287 9.309595\nNa Si Bi C O\n4 2 2 2 14\ndirect\n0.007306 0.231296 0.779254 Na\n0.492694 0.231296 0.779254 Na\n0.507306 0.768704 0.220746 Na\n0.992694 0.768704 0.220746 Na\n0.250000 0.709621 0.583667 Si\n0.750000 0.290379 0.416333 Si\n0.750000 0.785331 0.634074 Bi\n0.250000 0.214669 0.365926 Bi\n0.750000 0.727998 0.931705 C\n0.250000 0.272002 0.068295 C\n0.250000 0.295511 0.934027 O\n0.750000 0.947958 0.864752 O\n0.750000 0.531144 0.846690 O\n0.064801 0.824512 0.670303 O\n0.435199 0.824512 0.670303 O\n0.750000 0.197910 0.587794 O\n0.250000 0.401015 0.587982 O\n0.750000 0.598985 0.412018 O\n0.250000 0.802090 0.412206 O\n0.564801 0.175488 0.329697 O\n0.935199 0.175488 0.329697 O\n0.250000 0.468856 0.153310 O\n0.250000 0.052042 0.135248 O\n0.750000 0.704489 0.065973 O\n",
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{
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"structure_string": "Mo16\n1.0\n0.000000 -2.630631 0.000000\n0.108516 0.000000 -7.883749\n13.359265 0.000000 2.839927\nMo\n16\ndirect\n0.680222 0.943152 0.581609 Mo\n0.680222 0.056848 0.918391 Mo\n0.319778 0.056848 0.418391 Mo\n0.319778 0.943152 0.081609 Mo\n0.166498 0.825051 0.748431 Mo\n0.166498 0.174949 0.751569 Mo\n0.833502 0.174949 0.251569 Mo\n0.833502 0.825051 0.248431 Mo\n0.938614 0.717554 0.912488 Mo\n0.938614 0.282446 0.587512 Mo\n0.061386 0.282446 0.087512 Mo\n0.061386 0.717554 0.412488 Mo\n0.612436 0.606780 0.084084 Mo\n0.612436 0.393220 0.415916 Mo\n0.387564 0.393220 0.915916 Mo\n0.387564 0.606780 0.584084 Mo\n",
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{
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{
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"structure_string": "Sr8 Mg12 Al4\n1.0\n3.118386 -5.401203 0.000000\n3.118386 5.401203 0.000000\n0.000000 0.000000 20.814588\nSr Mg Al\n8 12 4\ndirect\n0.333333 0.666667 0.655138 Sr\n0.666667 0.333333 0.344862 Sr\n0.666667 0.333333 0.155138 Sr\n0.333333 0.666667 0.844862 Sr\n0.000000 0.000000 0.096584 Sr\n0.000000 0.000000 0.903416 Sr\n0.000000 0.000000 0.596584 Sr\n0.000000 0.000000 0.403416 Sr\n0.167746 0.335493 0.250000 Mg\n0.832254 0.664507 0.750000 Mg\n0.664507 0.832254 0.250000 Mg\n0.335493 0.167746 0.750000 Mg\n0.167746 0.832254 0.250000 Mg\n0.832254 0.167746 0.750000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.130883 Al\n0.666667 0.333333 0.869117 Al\n0.666667 0.333333 0.630883 Al\n0.333333 0.666667 0.369117 Al\n",
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{
"id": "mp-1188128",
"created_at": "2022-09-04T14:39:05.751903Z",
"structure_string": "Cs3 Cu8 Se6\n1.0\n-0.000277 -4.036930 -0.000260\n-9.234724 2.017958 2.736290\n0.092337 -0.000635 -10.527122\nCs Cu Se\n3 8 6\ndirect\n0.500039 0.000059 0.999994 Cs\n0.688019 0.376094 0.304392 Cs\n0.311848 0.623633 0.695579 Cs\n0.296124 0.592502 0.071847 Cu\n0.703729 0.407246 0.928068 Cu\n0.889056 0.777952 0.220553 Cu\n0.111041 0.222218 0.779331 Cu\n0.524923 0.050024 0.645471 Cu\n0.475174 0.950134 0.354579 Cu\n0.080271 0.160654 0.533556 Cu\n0.919819 0.839534 0.466675 Cu\n0.838672 0.677573 0.985533 Se\n0.161290 0.322391 0.014528 Se\n0.029975 0.059885 0.299245 Se\n0.969993 0.940007 0.700701 Se\n0.652292 0.304654 0.648937 Se\n0.347737 0.695442 0.351011 Se\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"Se"
],
"chemical_system": "Cs-Cu-Se",
"density": 5.8577744687685325,
"density_atomic": 0.043429791227601884,
"volume": 391.43637396063787,
"volume_molar": 13.866382015146822,
"formula_full": "Cs3 Cu8 Se6",
"formula_reduced": "Cs3(Cu4Se3)2",
"formula_anonymous": "A3B6C8",
"energy": -66.90836136,
"energy_per_atom": -3.9357859623529414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.07636136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.337000Z",
"spacegroup": 12
},
{
"id": "mp-1093911",
"created_at": "2022-09-04T14:39:10.322912Z",
"structure_string": "Y1 Ge1 Pd2\n1.0\n-4.769249 5.910756 8.338449\n4.769249 -5.910756 8.338449\n4.769249 5.910756 -8.338449\nY Ge Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ge\n0.000000 0.248160 0.248160 Pd\n0.000000 0.751840 0.751840 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Y",
"density": 0.661196013333383,
"density_atomic": 0.004254237133823833,
"volume": 940.2390779295094,
"volume_molar": 141.55630188360288,
"formula_full": "Y1 Ge1 Pd2",
"formula_reduced": "YGePd2",
"formula_anonymous": "ABC2",
"energy": -15.60506834,
"energy_per_atom": -3.901267085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.60506834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.711000Z",
"spacegroup": 71
}
]
}