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{
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{
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{
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{
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"structure_string": "Sc8 Te12\n1.0\n0.000000 5.874697 12.417460\n4.161364 0.000000 12.417460\n4.161364 5.874697 0.000000\nSc Te\n8 12\ndirect\n0.332049 0.332049 0.167951 Sc\n0.167951 0.167951 0.332049 Sc\n0.917951 0.917951 0.082049 Sc\n0.082049 0.082049 0.917951 Sc\n0.000427 0.000427 0.499573 Sc\n0.499573 0.499573 0.000427 Sc\n0.249573 0.249573 0.750427 Sc\n0.750427 0.750427 0.249573 Sc\n0.997582 0.502418 0.502418 Te\n0.502418 0.997582 0.997582 Te\n0.252418 0.747582 0.747582 Te\n0.747582 0.252418 0.252418 Te\n0.666646 0.167366 0.834244 Te\n0.331743 0.834244 0.167366 Te\n0.834244 0.331743 0.666646 Te\n0.167366 0.666646 0.331743 Te\n0.583354 0.082634 0.415756 Te\n0.918257 0.415756 0.082634 Te\n0.415756 0.918257 0.583354 Te\n0.082634 0.583354 0.918257 Te\n",
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{
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"created_at": "2022-09-04T14:46:24.363450Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.400874 2.407921 2.408518\n2.240214 -4.795207 7.288926\n4.482366 2.494716 2.493761\nLi Mn Cd O\n1 9 1 10\ndirect\n0.018578 0.799585 0.879640 Li\n0.532718 0.397741 0.334771 Mn\n0.038328 0.044341 0.024883 Mn\n0.526805 0.026716 0.518472 Mn\n0.038207 0.555096 0.269783 Mn\n0.030668 0.195759 0.446940 Mn\n0.533227 0.202389 0.932568 Mn\n0.526803 0.573186 0.745395 Mn\n0.031020 0.403799 0.843284 Mn\n0.853995 0.799987 0.426612 Mn\n0.483578 0.800075 0.047059 Cd\n0.785537 0.048305 0.262951 O\n0.775375 0.404523 0.082846 O\n0.775445 0.195164 0.687470 O\n0.785698 0.551465 0.511846 O\n0.286404 0.205791 0.188425 O\n0.108550 0.799749 0.223134 O\n0.680654 0.799966 0.709492 O\n0.260163 0.022221 0.761295 O\n0.286573 0.393884 0.594693 O\n0.260724 0.577132 0.984632 O\n",
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{
"id": "mp-1203325",
"created_at": "2022-09-04T14:46:24.369361Z",
"structure_string": "Sm8 Ge4 B8 O32\n1.0\n4.481190 0.000000 0.000000\n0.000000 9.478485 0.000000\n0.000000 0.000000 13.718543\nSm Ge B O\n8 4 8 32\ndirect\n0.459317 0.525530 0.640254 Sm\n0.040683 0.025530 0.859746 Sm\n0.040683 0.474470 0.140254 Sm\n0.459317 0.974470 0.359746 Sm\n0.540683 0.474470 0.359746 Sm\n0.959317 0.974470 0.140254 Sm\n0.959317 0.525530 0.859746 Sm\n0.540683 0.025530 0.640254 Sm\n0.923493 0.750000 0.500000 Ge\n0.576507 0.250000 0.000000 Ge\n0.076507 0.250000 0.500000 Ge\n0.423493 0.750000 0.000000 Ge\n0.531342 0.703861 0.200503 B\n0.968658 0.203861 0.299497 B\n0.968658 0.296139 0.700503 B\n0.531342 0.796139 0.799497 B\n0.468658 0.296139 0.799497 B\n0.031342 0.796139 0.700503 B\n0.031342 0.703861 0.299497 B\n0.468658 0.203861 0.200503 B\n0.536927 0.551787 0.192703 O\n0.963073 0.051787 0.307297 O\n0.963073 0.448213 0.692703 O\n0.536927 0.948213 0.807297 O\n0.463073 0.448213 0.807297 O\n0.036927 0.948213 0.692703 O\n0.036927 0.551787 0.307297 O\n0.463073 0.051787 0.192703 O\n0.654627 0.767223 0.106919 O\n0.845373 0.267223 0.393081 O\n0.845373 0.232777 0.606919 O\n0.654627 0.732777 0.893081 O\n0.345373 0.232777 0.893081 O\n0.154627 0.732777 0.606919 O\n0.154627 0.767223 0.393081 O\n0.345373 0.267223 0.106919 O\n0.221842 0.759943 0.217528 O\n0.278158 0.259943 0.282472 O\n0.278158 0.240057 0.717528 O\n0.221842 0.740057 0.782472 O\n0.778158 0.240057 0.782472 O\n0.721842 0.740057 0.717528 O\n0.721842 0.759943 0.282472 O\n0.778158 0.259943 0.217528 O\n0.703849 0.598731 0.495636 O\n0.796151 0.098731 0.004364 O\n0.796151 0.401269 0.995636 O\n0.703849 0.901269 0.504364 O\n0.296151 0.401269 0.504364 O\n0.203849 0.901269 0.995636 O\n0.203849 0.598731 0.004364 O\n0.296151 0.098731 0.495636 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:24.328908Z",
"structure_string": "Sr2 Ta1 Ga1 O6\n1.0\n-2.809899 2.809899 4.010871\n2.809899 -2.809899 4.010871\n2.809899 2.809899 -4.010871\nSr Ta Ga O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ga\n0.781374 0.717401 0.498774 O\n0.717401 0.218626 0.936027 O\n0.282599 0.781374 0.063973 O\n0.218626 0.282599 0.501226 O\n0.250861 0.250861 0.000000 O\n0.749139 0.749139 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Ta",
"density": 6.841673538225677,
"density_atomic": 0.07894413945595974,
"volume": 126.67184757367151,
"volume_molar": 7.628356964179143,
"formula_full": "Sr2 Ta1 Ga1 O6",
"formula_reduced": "Sr2TaGaO6",
"formula_anonymous": "ABC2D6",
"energy": -79.73073159,
"energy_per_atom": -7.973073159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.60873159,
"band_gap": 4.0418,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.532000Z",
"spacegroup": 87
},
{
"id": "mp-35015",
"created_at": "2022-09-04T14:46:24.330819Z",
"structure_string": "Na2 Bi2 Se4\n1.0\n-2.968066 2.968066 6.158942\n2.968066 -2.968066 6.158942\n2.968066 2.968066 -6.158942\nNa Bi Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.740123 0.740123 0.000000 Se\n0.490123 0.990123 0.500000 Se\n0.259877 0.259877 0.000000 Se\n0.009877 0.509877 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Bi",
"Se"
],
"chemical_system": "Bi-Na-Se",
"density": 5.966342279775017,
"density_atomic": 0.036861819942690444,
"volume": 217.02672338038937,
"volume_molar": 16.3370684609786,
"formula_full": "Na2 Bi2 Se4",
"formula_reduced": "NaBiSe2",
"formula_anonymous": "ABC2",
"energy": -31.78475509,
"energy_per_atom": -3.97309438625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.89675509,
"band_gap": 0.7066000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.832000Z",
"spacegroup": 141
}
]
}