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{
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"nelements": 4,
"elements": [
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"density": 3.649482289351125,
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"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
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{
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{
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{
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},
{
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"elements": [
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"density": 4.197041947808569,
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},
{
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"elements": [
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},
{
"id": "mp-6120",
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"elements": [
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"density": 3.309242467764618,
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"formula_full": "Sr32 Al48 Mo8 O128",
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"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1200341",
"created_at": "2022-09-04T14:41:14.955384Z",
"structure_string": "P24 S24 N24 Cl96 O48\n1.0\n-15.552683 0.000000 0.488441\n-0.009144 0.000000 -17.469346\n0.000000 -19.448494 0.000000\nP S N Cl O\n24 24 24 96 48\ndirect\n0.953636 0.622694 0.640751 P\n0.046364 0.877306 0.140751 P\n0.046364 0.377306 0.359249 P\n0.953636 0.122694 0.859249 P\n0.380550 0.558581 0.112426 P\n0.619450 0.941419 0.612426 P\n0.619450 0.441419 0.887574 P\n0.380550 0.058581 0.387574 P\n0.277792 0.754352 0.888037 P\n0.722208 0.745648 0.388037 P\n0.722208 0.245648 0.111963 P\n0.277792 0.254352 0.611963 P\n0.548615 0.397484 0.385273 P\n0.451385 0.102516 0.885273 P\n0.451385 0.602516 0.614727 P\n0.548615 0.897484 0.114727 P\n0.122641 0.467548 0.868173 P\n0.877359 0.032452 0.368173 P\n0.877359 0.532452 0.131827 P\n0.122641 0.967548 0.631827 P\n0.777215 0.266762 0.633327 P\n0.222785 0.233238 0.133327 P\n0.222785 0.733238 0.366673 P\n0.777215 0.766762 0.866673 P\n0.132542 0.583920 0.633435 S\n0.867458 0.916080 0.133435 S\n0.867458 0.416080 0.366565 S\n0.132542 0.083920 0.866565 S\n0.195097 0.545004 0.112335 S\n0.804903 0.954996 0.612335 S\n0.804903 0.454996 0.887665 S\n0.195097 0.045004 0.387665 S\n0.462263 0.759585 0.877157 S\n0.537737 0.740415 0.377157 S\n0.537737 0.240415 0.122843 S\n0.462263 0.259585 0.622843 S\n0.365134 0.411045 0.378380 S\n0.634866 0.088955 0.878380 S\n0.634866 0.588955 0.621620 S\n0.365134 0.911045 0.121620 S\n0.306934 0.473530 0.886482 S\n0.693066 0.026470 0.386482 S\n0.693066 0.526470 0.113518 S\n0.306934 0.973530 0.613518 S\n0.962666 0.265549 0.630121 S\n0.037334 0.234451 0.130121 S\n0.037334 0.734451 0.369879 S\n0.962666 0.765549 0.869879 S\n0.042334 0.596373 0.669823 N\n0.957666 0.903627 0.169823 N\n0.957666 0.403627 0.330177 N\n0.042334 0.096373 0.830177 N\n0.286815 0.579199 0.090206 N\n0.713185 0.920801 0.590206 N\n0.713185 0.420801 0.909794 N\n0.286815 0.079199 0.409794 N\n0.372335 0.744061 0.914369 N\n0.627665 0.755939 0.414369 N\n0.627665 0.255939 0.085631 N\n0.372335 0.244061 0.585631 N\n0.457840 0.421289 0.412459 N\n0.542160 0.078711 0.912459 N\n0.542160 0.578711 0.587541 N\n0.457840 0.921289 0.087541 N\n0.215759 0.505065 0.866251 N\n0.784241 0.994935 0.366251 N\n0.784241 0.494935 0.133749 N\n0.215759 0.005065 0.633749 N\n0.869876 0.259258 0.664484 N\n0.130124 0.240742 0.164484 N\n0.130124 0.740742 0.335516 N\n0.869876 0.759258 0.835516 N\n0.177841 0.696240 0.613125 Cl\n0.822159 0.803760 0.113125 Cl\n0.822159 0.303760 0.386875 Cl\n0.177841 0.196240 0.886875 Cl\n0.945875 0.734789 0.622904 Cl\n0.054125 0.765211 0.122904 Cl\n0.054125 0.265211 0.377096 Cl\n0.945875 0.234789 0.877096 Cl\n0.866446 0.598307 0.712011 Cl\n0.133554 0.901693 0.212011 Cl\n0.133554 0.401693 0.287989 Cl\n0.866446 0.098307 0.787989 Cl\n0.912472 0.572595 0.554466 Cl\n0.087528 0.927405 0.054466 Cl\n0.087528 0.427405 0.445534 Cl\n0.912472 0.072595 0.945534 Cl\n0.169920 0.601823 0.204994 Cl\n0.830080 0.898177 0.704994 Cl\n0.830080 0.398177 0.795006 Cl\n0.169920 0.101823 0.295006 Cl\n0.419011 0.604630 0.201804 Cl\n0.580989 0.895370 0.701804 Cl\n0.580989 0.395370 0.798196 Cl\n0.419011 0.104630 0.298196 Cl\n0.459329 0.603042 0.042141 Cl\n0.540671 0.896958 0.542141 Cl\n0.540671 0.396958 0.957859 Cl\n0.459329 0.103042 0.457859 Cl\n0.406252 0.448328 0.119767 Cl\n0.593748 0.051672 0.619767 Cl\n0.593748 0.551672 0.880233 Cl\n0.406252 0.948328 0.380233 Cl\n0.487350 0.877016 0.893465 Cl\n0.512650 0.622984 0.393465 Cl\n0.512650 0.122984 0.106535 Cl\n0.487350 0.377016 0.606535 Cl\n0.242028 0.863187 0.882241 Cl\n0.757972 0.636813 0.382241 Cl\n0.757972 0.136813 0.117759 Cl\n0.242028 0.363187 0.617759 Cl\n0.199450 0.703661 0.955150 Cl\n0.800550 0.796339 0.455150 Cl\n0.800550 0.296339 0.044850 Cl\n0.199450 0.203661 0.544850 Cl\n0.248573 0.708625 0.796997 Cl\n0.751427 0.791375 0.296997 Cl\n0.751427 0.291375 0.203003 Cl\n0.248573 0.208625 0.703003 Cl\n0.330596 0.296025 0.397926 Cl\n0.669404 0.203975 0.897926 Cl\n0.669404 0.703975 0.602074 Cl\n0.330596 0.796025 0.102074 Cl\n0.569341 0.285244 0.387587 Cl\n0.430659 0.214756 0.887587 Cl\n0.430659 0.714756 0.612413 Cl\n0.569341 0.785244 0.112413 Cl\n0.635123 0.445548 0.447400 Cl\n0.364877 0.054452 0.947400 Cl\n0.364877 0.554452 0.552600 Cl\n0.635123 0.945548 0.052600 Cl\n0.579485 0.430068 0.290252 Cl\n0.420515 0.069932 0.790252 Cl\n0.420515 0.569932 0.709748 Cl\n0.579485 0.930068 0.209748 Cl\n0.328794 0.388359 0.812513 Cl\n0.671206 0.111641 0.312513 Cl\n0.671206 0.611641 0.187487 Cl\n0.328794 0.888359 0.687487 Cl\n0.094333 0.397593 0.789754 Cl\n0.905667 0.102407 0.289754 Cl\n0.905667 0.602407 0.210246 Cl\n0.094333 0.897593 0.710246 Cl\n0.041114 0.551739 0.861905 Cl\n0.958886 0.948261 0.361905 Cl\n0.958886 0.448261 0.138095 Cl\n0.041114 0.051739 0.638095 Cl\n0.090842 0.406911 0.951698 Cl\n0.909158 0.093089 0.451698 Cl\n0.909158 0.593089 0.048302 Cl\n0.090842 0.906911 0.548302 Cl\n0.982627 0.383383 0.614880 Cl\n0.017373 0.116617 0.114880 Cl\n0.017373 0.616617 0.385120 Cl\n0.982627 0.883383 0.885120 Cl\n0.745597 0.373909 0.611302 Cl\n0.254403 0.126091 0.111302 Cl\n0.254403 0.626091 0.388698 Cl\n0.745597 0.873909 0.888698 Cl\n0.695610 0.230001 0.704935 Cl\n0.304390 0.269999 0.204935 Cl\n0.304390 0.769999 0.295065 Cl\n0.695610 0.730001 0.795065 Cl\n0.749589 0.206019 0.549350 Cl\n0.250411 0.293981 0.049350 Cl\n0.250411 0.793981 0.450650 Cl\n0.749589 0.706019 0.950650 Cl\n0.191117 0.555446 0.683707 O\n0.808883 0.944554 0.183707 O\n0.808883 0.444554 0.316293 O\n0.191117 0.055446 0.816293 O\n0.125994 0.547297 0.567200 O\n0.874006 0.952703 0.067200 O\n0.874006 0.452703 0.432800 O\n0.125994 0.047297 0.932800 O\n0.132277 0.573170 0.065082 O\n0.867723 0.926830 0.565082 O\n0.867723 0.426830 0.934918 O\n0.132277 0.073170 0.434918 O\n0.193997 0.464819 0.129892 O\n0.806003 0.035181 0.629892 O\n0.806003 0.535181 0.870108 O\n0.193997 0.964819 0.370108 O\n0.527539 0.722632 0.916485 O\n0.472461 0.777368 0.416485 O\n0.472461 0.277368 0.083515 O\n0.527539 0.222632 0.583515 O\n0.459985 0.750954 0.803548 O\n0.540015 0.749046 0.303548 O\n0.540015 0.249046 0.196452 O\n0.459985 0.250954 0.696452 O\n0.305568 0.453918 0.418369 O\n0.694432 0.046082 0.918369 O\n0.694432 0.546082 0.581631 O\n0.305568 0.953918 0.081631 O\n0.365125 0.417990 0.304458 O\n0.634875 0.082010 0.804458 O\n0.634875 0.582010 0.695542 O\n0.365125 0.917990 0.195542 O\n0.371372 0.532096 0.872481 O\n0.628628 0.967904 0.372481 O\n0.628628 0.467904 0.127519 O\n0.371372 0.032096 0.627519 O\n0.307447 0.434269 0.951792 O\n0.692553 0.065731 0.451792 O\n0.692553 0.565731 0.048208 O\n0.307447 0.934269 0.548208 O\n0.025113 0.246003 0.681206 O\n0.974887 0.253997 0.181206 O\n0.974887 0.753997 0.318794 O\n0.025113 0.746003 0.818794 O\n0.966492 0.231657 0.562637 O\n0.033508 0.268343 0.062637 O\n0.033508 0.768343 0.437363 O\n0.966492 0.731657 0.937363 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8919523864709218,
"density_atomic": 0.04087696733611887,
"volume": 5284.149340725247,
"volume_molar": 14.73235700310585,
"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.68026747,
"band_gap": 3.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
}
]
}