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{
"count": 146323,
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"results": [
{
"id": "mp-643446",
"created_at": "2022-09-04T14:43:05.820407Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
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"elements": [
"Ca",
"Al",
"H",
"S",
"Cl",
"O",
"F"
],
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"density": 2.304675079300875,
"density_atomic": 0.08737346818307906,
"volume": 320.4634150647409,
"volume_molar": 6.8924135498220505,
"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
"formula_reduced": "Ca2AlH8S2Cl(O6F)2",
"formula_anonymous": "ABC2D2E2F8G12",
"energy": -169.08713649,
"energy_per_atom": -6.038826303214286,
"energy_above_hull": null,
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"energy_uncorrected": -159.30513649,
"band_gap": 5.583799999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.091000Z",
"spacegroup": 87
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Ru-S",
"density": 2.0127441614043313,
"density_atomic": 0.08879718831075545,
"volume": 945.9758985389586,
"volume_molar": 6.7819047816298665,
"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
"formula_anonymous": "ABC4D6E8F9G13",
"energy": -511.75915352,
"energy_per_atom": -6.092370875238095,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -489.56315352,
"band_gap": 1.9685,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.690000Z",
"spacegroup": 9
},
{
"id": "mp-560359",
"created_at": "2022-09-04T14:43:16.610064Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.573695 0.000000 0.000000\n-2.978974 10.441969 0.000000\n-2.464395 -3.387639 17.834545\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.294747 0.985438 0.144100 Te\n0.705253 0.014562 0.855900 Te\n0.364420 0.129850 0.602512 Te\n0.767434 0.960415 0.138099 Te\n0.627072 0.353538 0.058441 Te\n0.662350 0.373172 0.391488 Te\n0.895566 0.261240 0.618045 Te\n0.104434 0.738760 0.381955 Te\n0.232566 0.039585 0.861901 Te\n0.372928 0.646462 0.941559 Te\n0.337650 0.626828 0.608512 Te\n0.635580 0.870150 0.397488 Te\n0.871336 0.710888 0.622970 Te\n0.128664 0.289112 0.377030 Te\n0.143367 0.456640 0.131352 S\n0.856633 0.543360 0.868648 S\n0.536895 0.373824 0.754137 Xe\n0.463105 0.626176 0.245863 Xe\n0.096558 0.320833 0.040810 Cl\n0.903442 0.679167 0.959190 Cl\n0.873591 0.423799 0.883456 O\n0.360886 0.234851 0.699525 O\n0.676256 0.990664 0.050023 O\n0.903353 0.627437 0.532339 O\n0.126409 0.576201 0.116544 O\n0.828566 0.371007 0.443636 O\n0.171434 0.628993 0.556364 O\n0.730770 0.549268 0.827094 O\n0.269230 0.450732 0.172906 O\n0.020028 0.576829 0.407085 O\n0.979972 0.423171 0.592915 O\n0.587388 0.188152 0.997897 O\n0.555086 0.956210 0.902337 O\n0.639114 0.765149 0.300475 O\n0.096647 0.372563 0.467661 O\n0.323744 0.009336 0.949977 O\n0.444914 0.043790 0.097663 O\n0.412612 0.811848 0.002103 O\n0.942447 0.742813 0.328184 F\n0.448326 0.333355 0.068710 F\n0.319310 0.957693 0.796622 F\n0.133182 0.070915 0.777946 F\n0.057553 0.257187 0.671816 F\n0.462808 0.280603 0.573288 F\n0.602898 0.911682 0.765748 F\n0.833115 0.794229 0.710524 F\n0.139082 0.125866 0.921049 F\n0.767066 0.553650 0.644544 F\n0.387360 0.549342 0.523398 F\n0.204481 0.156547 0.563061 F\n0.230808 0.123646 0.122403 F\n0.190718 0.609025 0.947839 F\n0.022641 0.695286 0.683024 F\n0.866818 0.929085 0.222054 F\n0.420142 0.791840 0.589199 F\n0.332281 0.476458 0.886402 F\n0.864608 0.349672 0.707095 F\n0.860918 0.874134 0.078951 F\n0.902283 0.117609 0.145672 F\n0.034695 0.393736 0.176276 F\n0.360674 0.201247 0.865194 F\n0.303203 0.705072 0.698302 F\n0.274966 0.743211 0.429292 F\n0.282674 0.267446 0.430077 F\n0.366638 0.030873 0.511719 F\n0.633362 0.969127 0.488281 F\n0.496424 0.368604 0.336789 F\n0.166885 0.205771 0.289476 F\n0.696797 0.294928 0.301698 F\n0.551674 0.666645 0.931290 F\n0.639326 0.798753 0.134806 F\n0.232934 0.446350 0.355456 F\n0.717326 0.732554 0.569923 F\n0.918890 0.160460 0.531913 F\n0.397102 0.088318 0.234252 F\n0.475993 0.897306 0.355239 F\n0.097717 0.882391 0.854328 F\n0.725034 0.256789 0.570708 F\n0.398543 0.576197 0.028652 F\n0.680690 0.042307 0.203378 F\n0.818112 0.122941 0.942861 F\n0.667719 0.523542 0.113598 F\n0.266380 0.983578 0.634696 F\n0.847632 0.066842 0.805624 F\n0.349562 0.842782 0.168611 F\n0.769192 0.876354 0.877597 F\n0.965305 0.606264 0.823724 F\n0.135392 0.650328 0.292905 F\n0.612640 0.450658 0.476602 F\n0.181888 0.877059 0.057139 F\n0.537192 0.719397 0.426712 F\n0.661960 0.299087 0.149528 F\n0.579858 0.208160 0.410801 F\n0.650438 0.157218 0.831389 F\n0.029924 0.125082 0.390675 F\n0.271949 0.461386 0.633508 F\n0.977359 0.304714 0.316976 F\n0.081110 0.839540 0.468087 F\n0.809282 0.390975 0.052161 F\n0.524007 0.102694 0.644761 F\n0.733620 0.016422 0.365304 F\n0.728051 0.538614 0.366492 F\n0.186792 0.894740 0.352137 F\n0.813208 0.105260 0.647863 F\n0.601457 0.423803 0.971348 F\n0.338040 0.700913 0.850472 F\n0.152368 0.933158 0.194376 F\n0.795519 0.843453 0.436939 F\n0.970076 0.874918 0.609325 F\n0.503576 0.631396 0.663211 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
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"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.443511483641424,
"density_atomic": 0.056878326539090314,
"volume": 1969.1155984173806,
"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.20528033,
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"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 2
},
{
"id": "mp-554761",
"created_at": "2022-09-04T14:43:23.046482Z",
"structure_string": "Ba4 H8 C16 S16 N8 O36 F48\n1.0\n22.845706 0.000000 0.000000\n0.000000 8.782340 0.000000\n0.000000 8.777530 9.991587\nBa H C S N O F\n4 8 16 16 8 36 48\ndirect\n0.749392 0.290959 0.841121 Ba\n0.250608 0.709041 0.158879 Ba\n0.750608 0.290959 0.341121 Ba\n0.249392 0.709041 0.658879 Ba\n0.770266 0.700470 0.508363 H\n0.270266 0.299530 0.991637 H\n0.257743 0.459759 0.494030 H\n0.757743 0.540241 0.005970 H\n0.242257 0.459759 0.994030 H\n0.229734 0.299530 0.491637 H\n0.742257 0.540241 0.505970 H\n0.729734 0.700470 0.008363 H\n0.077426 0.718845 0.928425 C\n0.421337 0.163252 0.921603 C\n0.577426 0.281155 0.571575 C\n0.590877 0.146817 0.213714 C\n0.587255 0.698192 0.709784 C\n0.909123 0.146817 0.713714 C\n0.412745 0.301808 0.290216 C\n0.078663 0.163252 0.421603 C\n0.922574 0.281155 0.071575 C\n0.921337 0.836748 0.578397 C\n0.422574 0.718845 0.428425 C\n0.090877 0.853183 0.286286 C\n0.912745 0.698192 0.209784 C\n0.087255 0.301808 0.790216 C\n0.409123 0.853183 0.786286 C\n0.578663 0.836748 0.078397 C\n0.837236 0.084010 0.678928 S\n0.153901 0.206017 0.349698 S\n0.340278 0.173235 0.322859 S\n0.662764 0.084010 0.178928 S\n0.847878 0.174938 0.147375 S\n0.159722 0.173235 0.822859 S\n0.162764 0.915990 0.321072 S\n0.653901 0.793983 0.150302 S\n0.840278 0.826765 0.177141 S\n0.337236 0.915990 0.821072 S\n0.347878 0.825062 0.352625 S\n0.652122 0.174938 0.647375 S\n0.346099 0.206017 0.849698 S\n0.152122 0.825062 0.852625 S\n0.659722 0.826765 0.677141 S\n0.846099 0.793983 0.650302 S\n0.651533 0.861739 0.234470 N\n0.848467 0.861739 0.734470 N\n0.348467 0.138261 0.765530 N\n0.351536 0.061694 0.267342 N\n0.148464 0.061694 0.767342 N\n0.151533 0.138261 0.265530 N\n0.851536 0.938306 0.232658 N\n0.648464 0.938306 0.732658 N\n0.247401 0.433956 0.435366 O\n0.808080 0.283967 0.033604 O\n0.691920 0.283967 0.533604 O\n0.807558 0.912424 0.534092 O\n0.672220 0.239670 0.035511 O\n0.308080 0.716033 0.466396 O\n0.670075 0.957484 0.534157 O\n0.692442 0.912424 0.034092 O\n0.252599 0.433956 0.935366 O\n0.300427 0.342152 0.233888 O\n0.199573 0.342152 0.733888 O\n0.829925 0.957484 0.034157 O\n0.170075 0.042516 0.965843 O\n0.341668 0.789557 0.261188 O\n0.172220 0.760330 0.464489 O\n0.839325 0.575979 0.741964 O\n0.841668 0.210443 0.238812 O\n0.296589 0.924601 0.733489 O\n0.327780 0.760330 0.964489 O\n0.699573 0.657848 0.766112 O\n0.192442 0.087576 0.465908 O\n0.747401 0.566044 0.064634 O\n0.800427 0.657848 0.266112 O\n0.703411 0.075399 0.266511 O\n0.191920 0.716033 0.966396 O\n0.658332 0.210443 0.738812 O\n0.752599 0.566044 0.564634 O\n0.158332 0.789557 0.761188 O\n0.827780 0.239670 0.535511 O\n0.160675 0.424021 0.258036 O\n0.203411 0.924601 0.233489 O\n0.329925 0.042516 0.465843 O\n0.339325 0.424021 0.758036 O\n0.660675 0.575979 0.241964 O\n0.307558 0.087576 0.965908 O\n0.796589 0.075399 0.766511 O\n0.538493 0.737496 0.177263 F\n0.593898 0.570631 0.686646 F\n0.923074 0.480650 0.006392 F\n0.566436 0.037043 0.991432 F\n0.951313 0.178685 0.630902 F\n0.923016 0.767638 0.513246 F\n0.423016 0.232362 0.986754 F\n0.934961 0.255780 0.984187 F\n0.401504 0.682133 0.806239 F\n0.070896 0.409064 0.661968 F\n0.545315 0.834761 0.628287 F\n0.933564 0.037043 0.491432 F\n0.963503 0.186051 0.168802 F\n0.066436 0.962957 0.508568 F\n0.076984 0.232362 0.486754 F\n0.536497 0.186051 0.668802 F\n0.425430 0.004541 0.658597 F\n0.429104 0.409064 0.161968 F\n0.423074 0.519350 0.493608 F\n0.961507 0.737496 0.677263 F\n0.576926 0.480650 0.506392 F\n0.901504 0.317867 0.693761 F\n0.576984 0.767638 0.013246 F\n0.925430 0.995459 0.841403 F\n0.098496 0.682133 0.306239 F\n0.406102 0.429369 0.313354 F\n0.548687 0.178685 0.130902 F\n0.036497 0.813949 0.831198 F\n0.454685 0.165239 0.371713 F\n0.433564 0.962957 0.008568 F\n0.434961 0.744220 0.515813 F\n0.570896 0.590936 0.838032 F\n0.906102 0.570631 0.186646 F\n0.074570 0.004541 0.158597 F\n0.048687 0.821315 0.369098 F\n0.451313 0.821315 0.869098 F\n0.565039 0.255780 0.484187 F\n0.929104 0.590936 0.338032 F\n0.045315 0.165239 0.871713 F\n0.065039 0.744220 0.015813 F\n0.463503 0.813949 0.331198 F\n0.574570 0.995459 0.341403 F\n0.954685 0.834761 0.128287 F\n0.093898 0.429369 0.813354 F\n0.598496 0.317867 0.193761 F\n0.076926 0.519350 0.993608 F\n0.461507 0.262504 0.822737 F\n0.038493 0.262504 0.322737 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "Ba-C-F-H-N-O-S",
"density": 2.3711065214098435,
"density_atomic": 0.06784058810288829,
"volume": 2004.6996024524417,
"volume_molar": 8.87689940256224,
"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
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{
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{
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{
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},
{
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"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Li",
"Be",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
}
]
}