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{
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{
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{
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{
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"structure_string": "Li16 Ti4 Cr4 O24\n1.0\n-5.044491 0.000000 0.000000\n-2.485563 -4.402636 0.000000\n-1.032947 -1.335456 19.324914\nLi Ti Cr O\n16 4 4 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.501508 0.376783 0.875032 Li\n0.180402 0.410314 0.749604 Li\n0.500000 0.000000 0.000000 Li\n0.498895 0.873207 0.374974 Li\n0.492192 0.751090 0.750045 Li\n0.175142 0.909970 0.249426 Li\n0.507808 0.248910 0.249955 Li\n0.819398 0.331524 0.999913 Li\n0.175260 0.156126 0.499665 Li\n0.824740 0.843874 0.500335 Li\n0.180602 0.668476 0.000087 Li\n0.824858 0.090030 0.750574 Li\n0.501105 0.126793 0.625026 Li\n0.819598 0.589686 0.250396 Li\n0.498492 0.623217 0.124968 Li\n0.832040 0.455836 0.624720 Ti\n0.167721 0.295547 0.125215 Ti\n0.832279 0.704453 0.874785 Ti\n0.167960 0.544164 0.375280 Ti\n0.832497 0.955545 0.124871 Cr\n0.167116 0.794221 0.625246 Cr\n0.832884 0.205779 0.374754 Cr\n0.167503 0.044455 0.875129 Cr\n0.501484 0.459798 0.683178 O\n0.493709 0.788870 0.567821 O\n0.506922 0.960915 0.182232 O\n0.145481 0.347551 0.931108 O\n0.145868 0.503587 0.568762 O\n0.497885 0.290315 0.066758 O\n0.854616 0.396628 0.817680 O\n0.146565 0.853538 0.431790 O\n0.140744 0.998552 0.069071 O\n0.146468 0.753163 0.819063 O\n0.859716 0.751050 0.681234 O\n0.853474 0.902123 0.319117 O\n0.146526 0.097877 0.680883 O\n0.140284 0.248950 0.318766 O\n0.853532 0.246837 0.180937 O\n0.859256 0.001448 0.930929 O\n0.853435 0.146462 0.568210 O\n0.145384 0.603372 0.182320 O\n0.502115 0.709685 0.933242 O\n0.854132 0.496413 0.431238 O\n0.854519 0.652449 0.068892 O\n0.493078 0.039085 0.817768 O\n0.506291 0.211130 0.432179 O\n0.498516 0.540202 0.316822 O\n",
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{
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{
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"id": "mp-558432",
"created_at": "2022-09-04T14:46:15.213843Z",
"structure_string": "Na24 P8 S16 O16\n1.0\n5.899039 0.000000 0.000000\n0.000000 11.426414 0.000000\n0.000000 0.000000 17.741905\nNa P S O\n24 8 16 16\ndirect\n0.347673 0.171490 0.946524 Na\n0.192253 0.619278 0.736441 Na\n0.192253 0.119278 0.763559 Na\n0.307747 0.619278 0.236441 Na\n0.237296 0.379013 0.591128 Na\n0.847673 0.328510 0.946524 Na\n0.237296 0.879013 0.908872 Na\n0.807747 0.380722 0.263559 Na\n0.262704 0.879013 0.408872 Na\n0.692253 0.380722 0.763559 Na\n0.652327 0.828510 0.053476 Na\n0.762704 0.620987 0.408872 Na\n0.152327 0.671490 0.053476 Na\n0.737296 0.120987 0.591128 Na\n0.807747 0.880722 0.236441 Na\n0.262704 0.379013 0.091128 Na\n0.692253 0.880722 0.736441 Na\n0.737296 0.620987 0.908872 Na\n0.152327 0.171490 0.446524 Na\n0.307747 0.119278 0.263559 Na\n0.762704 0.120987 0.091128 Na\n0.347673 0.671490 0.553476 Na\n0.847673 0.828510 0.553476 Na\n0.652327 0.328510 0.446524 Na\n0.823854 0.058562 0.889718 P\n0.323854 0.941438 0.610282 P\n0.323854 0.441438 0.889718 P\n0.676146 0.058562 0.389718 P\n0.176146 0.941438 0.110282 P\n0.676146 0.558562 0.110282 P\n0.823854 0.558562 0.610282 P\n0.176146 0.441438 0.389718 P\n0.226084 0.117124 0.602075 S\n0.311854 0.375919 0.290869 S\n0.811854 0.124081 0.290869 S\n0.726084 0.882876 0.897925 S\n0.726084 0.382876 0.602075 S\n0.773916 0.882876 0.397925 S\n0.811854 0.624081 0.209131 S\n0.226084 0.617124 0.897925 S\n0.311854 0.875919 0.209131 S\n0.688146 0.124081 0.790869 S\n0.188146 0.875919 0.709131 S\n0.273916 0.117124 0.102075 S\n0.273916 0.617124 0.397925 S\n0.688146 0.624081 0.709131 S\n0.773916 0.382876 0.102075 S\n0.188146 0.375919 0.790869 S\n0.585207 0.938164 0.614792 O\n0.232529 0.869913 0.542808 O\n0.267471 0.369913 0.457192 O\n0.267471 0.869913 0.042808 O\n0.085207 0.061836 0.885208 O\n0.232529 0.369913 0.957192 O\n0.585207 0.438164 0.885208 O\n0.414793 0.061836 0.385208 O\n0.914793 0.938164 0.114792 O\n0.414793 0.561836 0.114792 O\n0.732529 0.130087 0.957192 O\n0.085207 0.561836 0.614792 O\n0.914793 0.438164 0.385208 O\n0.767471 0.130087 0.457192 O\n0.732529 0.630087 0.542808 O\n0.767471 0.630087 0.042808 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"P",
"S",
"O"
],
"chemical_system": "Na-O-P-S",
"density": 2.1780252126027286,
"density_atomic": 0.05351659847731801,
"volume": 1195.8906548801897,
"volume_molar": 11.252846651964193,
"formula_full": "Na24 P8 S16 O16",
"formula_reduced": "Na3P(SO)2",
"formula_anonymous": "AB2C2D3",
"energy": -338.99455214,
"energy_per_atom": -5.2967898771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.95455214,
"band_gap": 3.5178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.460000Z",
"spacegroup": 61
}
]
}