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{
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{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
"structure_string": "C96 Br8 F72\n1.0\n8.068312 0.000000 0.000000\n-0.000000 12.717578 0.000000\n0.000000 0.000000 23.685576\nC Br F\n96 8 72\ndirect\n0.176523 0.100082 0.038943 C\n0.823477 0.899918 0.961057 C\n0.323477 0.899918 0.538943 C\n0.823477 0.600082 0.461057 C\n0.676523 0.100082 0.461057 C\n0.176523 0.399918 0.538943 C\n0.676523 0.399918 0.961057 C\n0.323477 0.600082 0.038943 C\n0.386456 0.047371 0.104478 C\n0.613544 0.952629 0.895522 C\n0.113544 0.952629 0.604478 C\n0.613544 0.547371 0.395522 C\n0.886456 0.047371 0.395522 C\n0.386456 0.452629 0.604478 C\n0.886456 0.452629 0.895522 C\n0.113544 0.547371 0.104478 C\n0.087643 0.015472 0.130224 C\n0.912357 0.984528 0.869776 C\n0.412357 0.984528 0.630224 C\n0.912357 0.515472 0.369776 C\n0.587643 0.015472 0.369776 C\n0.087643 0.484528 0.630224 C\n0.587643 0.484528 0.869776 C\n0.412357 0.515472 0.130224 C\n0.445506 0.407756 0.132564 C\n0.554494 0.592244 0.867436 C\n0.054494 0.592244 0.632564 C\n0.554494 0.907756 0.367436 C\n0.945506 0.407756 0.367436 C\n0.445506 0.092244 0.632564 C\n0.945506 0.092244 0.867436 C\n0.054494 0.907756 0.132564 C\n0.495991 0.082014 0.334038 C\n0.504009 0.917986 0.665962 C\n0.004009 0.917986 0.834038 C\n0.504009 0.582014 0.165962 C\n0.995991 0.082014 0.165962 C\n0.495991 0.417986 0.834038 C\n0.995991 0.417986 0.665962 C\n0.004009 0.582014 0.334038 C\n0.009027 0.083666 0.432215 C\n0.990973 0.916334 0.567785 C\n0.490973 0.916334 0.932215 C\n0.990973 0.583666 0.067785 C\n0.509027 0.083666 0.067785 C\n0.009027 0.416334 0.932215 C\n0.509027 0.416334 0.567785 C\n0.490973 0.583666 0.432215 C\n0.463790 0.127186 0.015936 C\n0.536210 0.872814 0.984064 C\n0.036210 0.872814 0.515936 C\n0.536210 0.627186 0.484064 C\n0.963790 0.127186 0.484064 C\n0.463790 0.372814 0.515936 C\n0.963790 0.372814 0.984064 C\n0.036210 0.627186 0.015936 C\n0.377878 0.040613 0.297009 C\n0.622122 0.959387 0.702991 C\n0.122122 0.959387 0.797009 C\n0.622122 0.540613 0.202991 C\n0.877878 0.040613 0.202991 C\n0.377878 0.459387 0.797009 C\n0.877878 0.459387 0.702991 C\n0.122122 0.540613 0.297009 C\n0.151991 0.432505 0.295147 C\n0.848009 0.567495 0.704853 C\n0.348009 0.567495 0.795147 C\n0.848009 0.932505 0.204853 C\n0.651991 0.432505 0.204853 C\n0.151991 0.067495 0.795147 C\n0.651991 0.067495 0.704853 C\n0.348009 0.932505 0.295147 C\n0.217734 0.055298 0.091180 C\n0.782266 0.944702 0.908820 C\n0.282266 0.944702 0.591180 C\n0.782266 0.555298 0.408820 C\n0.717734 0.055298 0.408820 C\n0.217734 0.444702 0.591180 C\n0.717734 0.444702 0.908820 C\n0.282266 0.555298 0.091180 C\n0.297167 0.135404 0.001237 C\n0.702833 0.864596 0.998763 C\n0.202833 0.864596 0.501237 C\n0.702833 0.635404 0.498763 C\n0.797167 0.135404 0.498763 C\n0.297167 0.364596 0.501237 C\n0.797167 0.364596 0.998763 C\n0.202833 0.635404 0.001237 C\n0.063595 0.365502 0.330668 C\n0.936405 0.634498 0.669332 C\n0.436405 0.634498 0.830668 C\n0.936405 0.865502 0.169332 C\n0.563595 0.365502 0.169332 C\n0.063595 0.134498 0.830668 C\n0.563595 0.134498 0.669332 C\n0.436405 0.865502 0.330668 C\n0.033403 0.228142 0.166114 Br\n0.966597 0.771858 0.833886 Br\n0.466597 0.771858 0.666114 Br\n0.966597 0.728142 0.333886 Br\n0.533403 0.228142 0.333886 Br\n0.033403 0.271858 0.666114 Br\n0.533403 0.271858 0.833886 Br\n0.466597 0.728142 0.166114 Br\n0.088823 0.261010 0.328939 F\n0.911177 0.738990 0.671061 F\n0.411177 0.738990 0.828939 F\n0.911177 0.761010 0.171061 F\n0.588823 0.261010 0.171061 F\n0.088823 0.238990 0.828939 F\n0.588823 0.238990 0.671061 F\n0.411177 0.761010 0.328939 F\n0.253645 0.324001 0.450738 F\n0.746355 0.675998 0.549262 F\n0.246355 0.675998 0.950738 F\n0.746355 0.824002 0.049262 F\n0.753645 0.324001 0.049262 F\n0.253645 0.175999 0.950738 F\n0.753645 0.175999 0.549262 F\n0.246355 0.824002 0.450738 F\n0.015894 0.108903 0.023633 F\n0.984106 0.891097 0.976367 F\n0.484106 0.891097 0.523633 F\n0.984106 0.608903 0.476367 F\n0.515894 0.108903 0.476367 F\n0.015894 0.391097 0.523633 F\n0.515894 0.391097 0.976367 F\n0.484106 0.608903 0.023633 F\n0.170584 0.075145 0.418673 F\n0.829416 0.924855 0.581327 F\n0.329416 0.924855 0.918673 F\n0.829416 0.575145 0.081327 F\n0.670584 0.075145 0.081327 F\n0.170584 0.424855 0.918673 F\n0.670584 0.424855 0.581327 F\n0.329416 0.575145 0.418673 F\n0.082187 0.340530 0.020210 F\n0.917813 0.659470 0.979790 F\n0.417813 0.659470 0.520210 F\n0.917813 0.840530 0.479790 F\n0.582187 0.340530 0.479790 F\n0.082187 0.159470 0.520210 F\n0.582187 0.159470 0.979790 F\n0.417813 0.840530 0.020210 F\n0.290530 0.103729 0.262351 F\n0.709470 0.896271 0.737649 F\n0.209470 0.896271 0.762351 F\n0.709470 0.603729 0.237649 F\n0.790530 0.103729 0.237649 F\n0.290530 0.396271 0.762351 F\n0.790530 0.396271 0.737649 F\n0.209470 0.603729 0.262351 F\n0.362959 0.340750 0.098271 F\n0.637041 0.659250 0.901729 F\n0.137041 0.659250 0.598271 F\n0.637041 0.840750 0.401729 F\n0.862959 0.340750 0.401729 F\n0.362959 0.159250 0.598271 F\n0.862959 0.159250 0.901729 F\n0.137041 0.840750 0.098271 F\n0.436283 0.004055 0.153887 F\n0.563717 0.995945 0.846113 F\n0.063717 0.995945 0.653887 F\n0.563717 0.504055 0.346113 F\n0.936283 0.004055 0.346113 F\n0.436283 0.495945 0.653887 F\n0.936283 0.495945 0.846113 F\n0.063717 0.504055 0.153887 F\n0.265368 0.393108 0.259043 F\n0.734632 0.606892 0.740957 F\n0.234632 0.606892 0.759043 F\n0.734632 0.893108 0.240957 F\n0.765368 0.393108 0.240957 F\n0.265368 0.106892 0.759043 F\n0.765368 0.106892 0.740957 F\n0.234632 0.893108 0.259043 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"C",
"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
"volume_molar": 8.315900399341924,
"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
"energy_per_atom": -6.74400852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.40949952,
"band_gap": 3.5622,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-1247619",
"created_at": "2022-09-04T14:40:05.675607Z",
"structure_string": "Ca32 Mn24 Al8 O92\n1.0\n10.782240 -0.007032 -0.031843\n-0.009700 15.094284 0.016490\n-0.031176 0.011651 10.678460\nCa Mn Al O\n32 24 8 92\ndirect\n0.020902 0.122781 0.496873 Ca\n0.018440 0.120924 0.996877 Ca\n0.022352 0.624480 0.495418 Ca\n0.025414 0.623606 0.996399 Ca\n0.513599 0.131083 0.502292 Ca\n0.525706 0.124875 0.979167 Ca\n0.524071 0.624127 0.499314 Ca\n0.516225 0.621931 0.994730 Ca\n0.486361 0.375373 0.998220 Ca\n0.477237 0.380510 0.510208 Ca\n0.484071 0.871975 0.990921 Ca\n0.479525 0.871291 0.512087 Ca\n0.975325 0.380705 0.003922 Ca\n0.981449 0.374692 0.501109 Ca\n0.979024 0.876382 0.008279 Ca\n0.975512 0.876564 0.503639 Ca\n0.233401 0.382761 0.252601 Ca\n0.228659 0.373513 0.736105 Ca\n0.228121 0.878146 0.245621 Ca\n0.234687 0.876595 0.751222 Ca\n0.735968 0.380310 0.246556 Ca\n0.728082 0.375940 0.747837 Ca\n0.738355 0.868022 0.244411 Ca\n0.723550 0.874750 0.744908 Ca\n0.244055 0.122744 0.260431 Ca\n0.272450 0.123180 0.734252 Ca\n0.272197 0.625092 0.251664 Ca\n0.268589 0.622224 0.757641 Ca\n0.773037 0.122060 0.256518 Ca\n0.767752 0.123474 0.755560 Ca\n0.774233 0.623728 0.255263 Ca\n0.773673 0.624741 0.754459 Ca\n-0.000104 0.001435 0.250857 Mn\n0.997629 0.999092 0.751943 Mn\n0.002432 0.499097 0.247508 Mn\n0.003284 0.498930 0.750855 Mn\n0.499222 0.501253 0.250789 Mn\n0.498623 0.499937 0.752541 Mn\n0.254682 0.007162 0.003045 Mn\n0.251232 0.499995 0.499862 Mn\n0.749143 0.998540 0.995990 Mn\n0.742463 0.000854 0.501512 Mn\n0.748856 0.501077 0.000639 Mn\n0.752066 0.499467 0.500796 Mn\n0.250601 0.749428 0.003998 Mn\n0.250761 0.751734 0.499273 Mn\n0.752793 0.247764 0.001371 Mn\n0.751896 0.249068 0.502436 Mn\n0.750041 0.748777 0.999151 Mn\n0.750604 0.749696 0.500304 Mn\n0.999039 0.248977 0.743863 Mn\n0.001813 0.749546 0.250103 Mn\n0.001612 0.750764 0.750490 Mn\n0.500629 0.248797 0.743625 Mn\n0.501105 0.749231 0.252171 Mn\n0.498612 0.749597 0.750732 Mn\n0.514664 0.981721 0.234015 Al\n0.497016 0.999501 0.744830 Al\n0.233528 0.995766 0.514452 Al\n0.250494 0.495969 0.003859 Al\n0.254949 0.245641 0.962253 Al\n0.247131 0.247017 0.489651 Al\n0.987303 0.249615 0.270167 Al\n0.520754 0.262110 0.268164 Al\n0.105134 0.263751 0.601807 O\n0.105853 0.770827 0.104260 O\n0.104661 0.773064 0.602645 O\n0.576952 0.251962 0.111560 O\n0.602630 0.270302 0.598469 O\n0.606785 0.772483 0.105158 O\n0.604934 0.766943 0.603896 O\n0.394209 0.217065 0.349131 O\n0.398586 0.233663 0.886414 O\n0.396864 0.727693 0.397693 O\n0.397036 0.732992 0.898728 O\n0.894581 0.230355 0.406139 O\n0.898392 0.231391 0.902693 O\n0.896371 0.730886 0.396579 O\n0.896312 0.727643 0.896085 O\n0.141484 0.240525 0.346858 O\n0.140158 0.228496 0.847106 O\n0.147398 0.730269 0.352584 O\n0.148745 0.732636 0.853506 O\n0.653716 0.230646 0.355511 O\n0.648051 0.230258 0.854435 O\n0.647798 0.727490 0.353605 O\n0.645031 0.729664 0.853624 O\n0.359743 0.263611 0.632062 O\n0.355755 0.772770 0.148298 O\n0.353120 0.770173 0.646865 O\n0.863535 0.269246 0.144909 O\n0.850478 0.270812 0.650480 O\n0.857118 0.768001 0.143890 O\n0.855241 0.772410 0.646601 O\n0.357115 0.484514 0.145845 O\n0.354735 0.479563 0.646452 O\n0.364424 0.004913 0.171698 O\n0.359408 0.986508 0.633479 O\n0.855334 0.481720 0.144952 O\n0.855785 0.479108 0.647329 O\n0.854297 0.980430 0.146185 O\n0.851239 0.977180 0.645664 O\n0.140105 0.013078 0.362964 O\n0.146353 0.027851 0.859713 O\n0.148179 0.518309 0.352557 O\n0.147558 0.510569 0.857380 O\n0.607391 0.033231 0.353109 O\n0.643401 0.016144 0.853749 O\n0.647268 0.519888 0.353723 O\n0.645104 0.520612 0.854761 O\n0.391872 0.021145 0.894766 O\n0.395992 0.522018 0.397496 O\n0.392403 0.509194 0.897100 O\n0.886298 0.022996 0.392711 O\n0.895144 0.019708 0.897157 O\n0.898176 0.517148 0.395928 O\n0.896248 0.517943 0.897965 O\n0.106127 0.485206 0.104662 O\n0.105369 0.478444 0.603502 O\n0.108659 0.984706 0.107992 O\n0.100938 0.981825 0.613558 O\n0.605668 0.478030 0.106297 O\n0.605780 0.482286 0.604618 O\n0.605998 0.981615 0.097927 O\n0.604175 0.981224 0.603706 O\n0.012583 0.372664 0.272977 O\n0.011121 0.373371 0.788309 O\n0.006400 0.875148 0.287436 O\n0.013032 0.875981 0.794398 O\n0.501568 0.377629 0.288126 O\n0.510054 0.374517 0.783844 O\n0.509830 0.872384 0.293238 O\n0.504062 0.875084 0.778862 O\n0.496580 0.124784 0.717930 O\n0.491344 0.625802 0.209251 O\n0.486339 0.624450 0.715016 O\n0.998497 0.129664 0.215867 O\n0.983628 0.124074 0.709230 O\n0.992165 0.625123 0.211947 O\n0.993702 0.625004 0.712027 O\n0.240041 0.146556 0.050523 O\n0.253341 0.120666 0.511127 O\n0.245512 0.626019 0.032926 O\n0.238765 0.625286 0.540896 O\n0.741148 0.123924 0.040061 O\n0.735164 0.124823 0.542207 O\n0.736769 0.624740 0.040244 O\n0.744623 0.625014 0.539789 O\n0.260677 0.373183 0.466325 O\n0.251313 0.357257 0.010198 O\n0.263822 0.879107 0.460884 O\n0.264509 0.882267 0.970950 O\n0.761458 0.374764 0.460700 O\n0.750855 0.373997 0.966739 O\n0.754804 0.876374 0.458474 O\n0.761404 0.873919 0.959099 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.097885543787144,
"density_atomic": 0.0897633193875844,
"volume": 1737.9036455460794,
"volume_molar": 6.708910500510024,
"formula_full": "Ca32 Mn24 Al8 O92",
"formula_reduced": "Ca8Mn6Al2O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1186.94329162,
"energy_per_atom": -7.608610843717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.70729162,
"band_gap": 0.2418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.098000Z",
"spacegroup": 1
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 Si\n0.157475 0.086900 0.660385 Si\n0.657475 0.086900 0.839615 Si\n0.157475 0.413100 0.160385 Si\n0.342525 0.586900 0.660385 Si\n0.842525 0.913100 0.339615 Si\n0.402108 0.371866 0.689947 Si\n0.902108 0.128134 0.310053 Si\n0.597892 0.871866 0.810053 Si\n0.097892 0.628134 0.189947 Si\n0.597892 0.628134 0.310053 Si\n0.097892 0.871866 0.689947 Si\n0.402108 0.128134 0.189947 Si\n0.902108 0.371866 0.810053 Si\n0.157989 0.594167 0.393945 Si\n0.657989 0.905833 0.606055 Si\n0.842011 0.094167 0.106055 Si\n0.342011 0.405833 0.893945 Si\n0.842011 0.405833 0.606055 Si\n0.342011 0.094167 0.393945 Si\n0.157989 0.905833 0.893945 Si\n0.657989 0.594167 0.106055 Si\n0.080414 0.112748 0.869637 Si\n0.580414 0.387252 0.130363 Si\n0.919586 0.612748 0.630363 Si\n0.419586 0.887252 0.369637 Si\n0.919586 0.887252 0.130363 Si\n0.419586 0.612748 0.869637 Si\n0.080414 0.387252 0.369637 Si\n0.580414 0.112748 0.630363 Si\n0.635000 0.675790 0.902996 Si\n0.135000 0.824210 0.097004 Si\n0.365000 0.175790 0.597004 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"updated_at": "2021-11-28T01:38:26.026000Z",
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},
{
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{
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{
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{
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0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
"formula_anonymous": "A3B5C6D6E21",
"energy": -1185.40068772,
"energy_per_atom": -7.228052973902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.60468772,
"band_gap": 0.1764000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
}
]
}