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{
"id": "mp-1408914",
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{
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"structure_string": "Li12 P8 W4 O32\n1.0\n18.534545 0.000000 0.000000\n0.000000 5.062520 0.000000\n0.000000 4.834851 6.358589\nLi P W O\n12 8 4 32\ndirect\n0.701147 0.383720 0.811412 Li\n0.880279 0.720050 0.502704 Li\n0.049756 0.977948 0.289290 Li\n0.380279 0.279950 0.997296 Li\n0.549756 0.022052 0.210710 Li\n0.201147 0.616280 0.688588 Li\n0.798853 0.383720 0.311412 Li\n0.450244 0.977948 0.789290 Li\n0.619721 0.720050 0.002704 Li\n0.950244 0.022052 0.710710 Li\n0.119721 0.279950 0.497296 Li\n0.298853 0.616280 0.188588 Li\n0.714871 0.889113 0.291238 P\n0.534985 0.488097 0.731401 P\n0.034985 0.511903 0.768599 P\n0.214871 0.110887 0.208762 P\n0.785129 0.889113 0.791238 P\n0.965015 0.488097 0.231401 P\n0.465015 0.511903 0.268599 P\n0.285129 0.110887 0.708762 P\n0.873699 0.181759 0.016824 W\n0.373699 0.818241 0.483176 W\n0.626301 0.181759 0.516824 W\n0.126301 0.818241 0.983176 W\n0.201468 0.825603 0.188732 O\n0.690485 0.553243 0.498924 O\n0.443925 0.819559 0.262711 O\n0.674638 0.960623 0.100740 O\n0.062421 0.185954 0.975712 O\n0.066425 0.554313 0.577216 O\n0.798549 0.846343 0.274848 O\n0.450008 0.482840 0.737052 O\n0.950008 0.517160 0.762948 O\n0.298549 0.153657 0.225152 O\n0.566425 0.445687 0.922784 O\n0.562421 0.814046 0.524288 O\n0.174638 0.039377 0.399260 O\n0.943925 0.180441 0.237289 O\n0.190485 0.446757 0.001076 O\n0.701468 0.174397 0.311268 O\n0.298532 0.825603 0.688732 O\n0.809515 0.553243 0.998924 O\n0.056075 0.819559 0.762711 O\n0.825362 0.960623 0.600740 O\n0.437579 0.185954 0.475712 O\n0.433575 0.554313 0.077216 O\n0.701451 0.846343 0.774848 O\n0.049992 0.482840 0.237052 O\n0.549992 0.517160 0.262948 O\n0.201451 0.153657 0.725152 O\n0.933575 0.445687 0.422784 O\n0.937579 0.814046 0.024288 O\n0.325362 0.039377 0.899260 O\n0.556075 0.180441 0.737289 O\n0.309515 0.446757 0.501076 O\n0.798532 0.174397 0.811268 O\n",
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{
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{
"id": "mp-625211",
"created_at": "2022-09-04T14:45:14.380913Z",
"structure_string": "Li2 H6 O4\n1.0\n3.250019 0.000000 0.000000\n-1.435912 5.389484 0.000000\n-1.424756 -1.001452 5.406233\nLi H O\n2 6 4\ndirect\n0.006045 0.656975 0.850070 Li\n0.993955 0.343025 0.149930 Li\n0.359810 0.748279 0.521568 H\n0.644477 0.982485 0.741462 H\n0.355523 0.017515 0.258538 H\n0.640190 0.251721 0.478432 H\n0.829973 0.728984 0.235968 H\n0.170027 0.271016 0.764032 H\n0.501491 0.790355 0.707055 O\n0.498509 0.209645 0.292945 O\n0.113247 0.717202 0.214569 O\n0.886753 0.282798 0.785431 O\n",
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"formula_full": "Li2 H6 O4",
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{
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"structure_string": "K4 H8 I2 O10\n1.0\n6.742708 0.000000 0.000000\n-2.776074 -6.340929 0.000000\n-0.663765 0.083713 -9.036663\nK H I O\n4 8 2 10\ndirect\n0.790818 0.611562 0.575377 K\n0.209182 0.388438 0.424623 K\n0.211273 0.261078 0.925413 K\n0.788727 0.738922 0.074587 K\n0.944733 0.988849 0.481130 H\n0.055267 0.011151 0.518870 H\n0.899598 0.353421 0.132547 H\n0.100402 0.646579 0.867453 H\n0.688341 0.267719 0.023135 H\n0.311659 0.732281 0.976865 H\n0.068501 0.013450 0.256793 H\n0.931499 0.986550 0.743207 H\n0.398909 0.913722 0.305725 I\n0.601091 0.086278 0.694275 I\n0.825579 0.901352 0.811041 O\n0.174421 0.098648 0.188959 O\n0.422215 0.764032 0.145658 O\n0.577785 0.235968 0.854342 O\n0.873046 0.269116 0.646724 O\n0.126954 0.730884 0.353276 O\n0.556075 0.814302 0.443554 O\n0.443925 0.185698 0.556446 O\n0.254564 0.676543 0.873054 O\n0.745436 0.323457 0.126946 O\n",
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{
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"created_at": "2022-09-04T14:45:14.422758Z",
"structure_string": "Ce1 Se2\n1.0\n2.401794 -4.160029 0.000000\n2.401794 4.160029 0.000000\n0.000000 0.000000 3.578216\nCe Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.500000 Se\n0.333333 0.666667 0.500000 Se\n",
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{
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{
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{
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"id": "mp-641775",
"created_at": "2022-09-04T14:45:14.155575Z",
"structure_string": "Sr19 In8 N7\n1.0\n0.000000 7.883058 7.883058\n7.883058 0.000000 7.883058\n7.883058 7.883058 0.000000\nSr In N\n19 8 7\ndirect\n0.166899 0.833101 0.166899 Sr\n0.829548 0.500000 0.170452 Sr\n0.829548 0.500000 0.500000 Sr\n0.833101 0.166899 0.166899 Sr\n0.829548 0.170452 0.500000 Sr\n0.833101 0.166899 0.833101 Sr\n0.170452 0.500000 0.829548 Sr\n0.500000 0.500000 0.829548 Sr\n0.166899 0.166899 0.833101 Sr\n0.500000 0.500000 0.170452 Sr\n0.500000 0.170452 0.500000 Sr\n0.500000 0.829548 0.500000 Sr\n0.170452 0.829548 0.500000 Sr\n0.170452 0.500000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.166899 0.833101 0.833101 Sr\n0.500000 0.170452 0.829548 Sr\n0.500000 0.829548 0.170452 Sr\n0.833101 0.833101 0.166899 Sr\n0.178271 0.178271 0.465186 In\n0.821729 0.821729 0.534814 In\n0.821729 0.534814 0.821729 In\n0.178271 0.465186 0.178271 In\n0.178271 0.178271 0.178271 In\n0.465186 0.178271 0.178271 In\n0.821729 0.821729 0.821729 In\n0.534814 0.821729 0.821729 In\n0.326269 0.326269 0.673731 N\n0.673731 0.673731 0.326269 N\n0.673731 0.326269 0.673731 N\n0.326269 0.673731 0.326269 N\n0.673731 0.326269 0.326269 N\n0.326269 0.673731 0.673731 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sr",
"In",
"N"
],
"chemical_system": "In-N-Sr",
"density": 4.54455985615381,
"density_atomic": 0.03470281904251615,
"volume": 979.7474942408829,
"volume_molar": 17.35346270463496,
"formula_full": "Sr19 In8 N7",
"formula_reduced": "Sr19In8N7",
"formula_anonymous": "A7B8C19",
"energy": -132.51988462,
"energy_per_atom": -3.8976436652941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.99288462,
"band_gap": 0.2002999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.020000Z",
"spacegroup": 225
}
]
}