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{
"count": 146323,
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"results": [
{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
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"P",
"C",
"S",
"N",
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"O"
],
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"density_atomic": 0.03925426572080597,
"volume": 1528.4963022043783,
"volume_molar": 15.34136647169044,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
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"energy": -378.66018766,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.296000Z",
"spacegroup": 217
},
{
"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",
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"elements": [
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],
"chemical_system": "Ba-C-F-H-N-O-S",
"density": 2.3711065214098435,
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"volume_molar": 8.87689940256224,
"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
"energy": -813.32700487,
"energy_per_atom": -5.9803456240441175,
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"band_gap": 6.091,
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"updated_at": "2021-11-28T01:36:15.559000Z",
"spacegroup": 14
},
{
"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,
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"elements": [
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"S",
"Xe",
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"O",
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],
"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-1210786",
"created_at": "2022-09-04T14:47:43.263446Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
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0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 H\n0.630396 0.850661 0.156603 H\n0.220266 0.850661 0.656603 H\n0.369604 0.149339 0.843397 H\n0.779207 0.176338 0.281396 H\n0.602869 0.823662 0.218604 H\n0.220793 0.823662 0.718604 H\n0.397131 0.176338 0.781396 H\n0.137292 0.723097 0.298422 C\n0.414195 0.276903 0.201578 C\n0.862708 0.276903 0.701578 C\n0.585805 0.723097 0.798422 C\n0.897626 0.611237 0.224496 C\n0.286388 0.388763 0.275504 C\n0.102374 0.388763 0.775504 C\n0.713612 0.611237 0.724496 C\n0.058586 0.910134 0.045887 C\n0.148452 0.089866 0.454113 C\n0.941414 0.089866 0.954113 C\n0.851548 0.910134 0.545887 C\n0.232548 0.905515 0.133420 C\n0.327033 0.094485 0.366580 C\n0.767452 0.094485 0.866580 C\n0.672967 0.905515 0.633420 C\n0.850315 0.313560 0.147087 C\n0.536755 0.686440 0.352913 C\n0.149685 0.686440 0.852913 C\n0.463245 0.313560 0.647087 C\n0.671019 0.097233 0.105287 C\n0.573786 0.902767 0.394713 C\n0.328981 0.902767 0.894713 C\n0.426214 0.097233 0.605287 C\n0.858709 0.174240 0.135686 S\n0.684469 0.825760 0.364314 S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
"nsites": 204,
"nelements": 7,
"elements": [
"Na",
"Ce",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3228695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
}
]
}