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{
"id": "mp-1182535",
"created_at": "2022-09-04T14:39:49.224853Z",
"structure_string": "K20 Cr40 F124\n1.0\n7.743891 0.001010 0.948261\n3.872849 11.012880 0.478695\n0.015582 -0.029357 31.894036\nK Cr F\n20 40 124\ndirect\n0.243758 0.015732 0.496631 K\n0.258283 0.488446 0.995452 K\n0.838623 0.528513 0.794707 K\n0.564122 0.482036 0.393297 K\n0.149093 0.002163 0.699336 K\n0.367959 0.960747 0.299734 K\n0.654861 0.492200 0.193077 K\n0.034507 0.041137 0.886263 K\n0.158313 0.472963 0.204719 K\n0.847039 0.000714 0.300939 K\n0.076230 0.469379 0.378203 K\n0.342679 0.508056 0.806908 K\n0.920782 0.532798 0.621774 K\n0.629149 0.039143 0.699867 K\n0.556452 0.000262 0.888154 K\n0.755420 0.983515 0.503003 K\n0.743593 0.510695 0.005305 K\n0.433815 0.519455 0.606900 K\n0.444938 0.999476 0.111558 K\n0.961523 0.963850 0.113622 K\n0.745518 0.213610 0.794480 Cr\n0.617556 0.368806 0.905674 Cr\n0.957329 0.289420 0.293322 Cr\n0.770131 0.652504 0.301827 Cr\n0.576048 0.146412 0.199112 Cr\n0.454474 0.691652 0.902039 Cr\n0.046219 0.307527 0.098154 Cr\n0.329809 0.830774 0.012385 Cr\n0.382762 0.634820 0.093903 Cr\n0.885708 0.633953 0.094092 Cr\n0.275482 0.650596 0.301687 Cr\n0.339994 0.331167 0.487431 Cr\n0.544764 0.308038 0.097943 Cr\n0.516614 0.872020 0.595148 Cr\n0.074377 0.146683 0.199266 Cr\n0.351443 0.194802 0.597837 Cr\n0.952338 0.693056 0.901786 Cr\n0.158911 0.670036 0.512450 Cr\n0.171730 0.170714 0.987926 Cr\n0.841203 0.330174 0.487377 Cr\n0.227944 0.349799 0.698561 Cr\n0.040720 0.712498 0.706491 Cr\n0.922730 0.851967 0.800937 Cr\n0.421467 0.852401 0.801065 Cr\n0.458914 0.287347 0.293224 Cr\n0.115531 0.367022 0.905714 Cr\n0.647975 0.805222 0.402134 Cr\n0.245418 0.214414 0.794490 Cr\n0.723118 0.349944 0.698423 Cr\n0.751949 0.786518 0.205429 Cr\n0.145140 0.806218 0.401942 Cr\n0.483304 0.129916 0.404978 Cr\n0.854022 0.194241 0.597722 Cr\n0.982327 0.129968 0.404713 Cr\n0.252427 0.787178 0.205368 Cr\n0.659362 0.669478 0.512647 Cr\n0.829384 0.830809 0.012235 Cr\n0.670951 0.170617 0.987965 Cr\n0.017819 0.872744 0.595224 Cr\n0.539382 0.713188 0.706579 Cr\n0.766285 0.858297 0.072107 F\n0.347394 0.307897 0.549067 F\n0.302441 0.001208 0.000935 F\n0.075897 0.648354 0.762340 F\n0.194819 0.500999 0.499243 F\n0.390858 0.820691 0.398573 F\n0.100872 0.908987 0.353641 F\n0.697953 0.000592 0.000047 F\n0.892908 0.707783 0.506910 F\n0.155467 0.860820 0.259532 F\n0.425220 0.632442 0.517540 F\n0.630133 0.163365 0.134225 F\n0.372800 0.689588 0.154936 F\n0.082793 0.131886 0.263902 F\n0.659317 0.642900 0.572604 F\n0.893490 0.162269 0.474112 F\n0.638085 0.905569 0.353298 F\n0.896115 0.090917 0.645957 F\n0.182134 0.371567 0.763315 F\n0.835473 0.442369 0.322181 F\n0.765779 0.886079 0.584385 F\n0.537152 0.553065 0.937992 F\n0.366637 0.835961 0.865829 F\n0.885264 0.339868 0.896059 F\n0.531493 0.837696 0.525805 F\n0.567463 0.802819 0.654591 F\n0.432520 0.197920 0.345431 F\n0.908296 0.778713 0.405935 F\n0.806841 0.674811 0.710890 F\n0.482359 0.352323 0.237370 F\n0.477138 0.870308 0.736456 F\n0.108080 0.837672 0.525853 F\n0.507211 0.199096 0.785646 F\n0.470096 0.163104 0.474365 F\n0.264869 0.864817 0.607500 F\n0.107711 0.291435 0.492593 F\n0.314580 0.270324 0.097339 F\n0.275217 0.144215 0.739672 F\n0.750536 0.341586 0.633250 F\n0.209447 0.695806 0.451150 F\n0.941098 0.136025 0.983239 F\n0.803066 0.499699 0.500103 F\n0.648350 0.693506 0.451166 F\n0.060961 0.339044 0.974097 F\n0.422316 0.053170 0.562444 F\n0.723955 0.251356 0.299146 F\n0.271686 0.342093 0.633361 F\n0.010966 0.590331 0.853576 F\n0.920886 0.355013 0.237753 F\n0.720312 0.860220 0.259614 F\n0.598955 0.560540 0.677512 F\n0.961758 0.052848 0.562226 F\n0.841166 0.142136 0.739903 F\n0.897516 0.806882 0.950636 F\n0.235696 0.142248 0.928103 F\n0.310339 0.061828 0.824706 F\n0.980728 0.232936 0.805224 F\n0.162318 0.879441 0.793255 F\n0.123136 0.642167 0.572204 F\n0.066490 0.163073 0.134360 F\n0.349930 0.391551 0.915031 F\n0.216007 0.665955 0.903070 F\n0.630615 0.338560 0.974483 F\n0.199593 0.938682 0.174576 F\n0.192723 0.324488 0.288373 F\n0.733913 0.139239 0.393049 F\n0.399615 0.208459 0.993518 F\n0.627577 0.309782 0.845220 F\n0.654042 0.193129 0.049568 F\n0.573658 0.947519 0.437317 F\n0.498769 0.303373 0.698838 F\n0.101490 0.194149 0.049388 F\n0.939846 0.662043 0.025579 F\n0.451327 0.413570 0.145414 F\n0.116130 0.661080 0.103286 F\n0.801675 0.061152 0.824664 F\n0.090275 0.221883 0.595141 F\n0.876994 0.356475 0.427444 F\n0.398875 0.439991 0.322307 F\n0.684394 0.729173 0.902600 F\n0.685803 0.938112 0.174679 F\n0.038618 0.948212 0.437100 F\n0.273696 0.751340 0.700560 F\n0.977409 0.798330 0.653760 F\n0.610495 0.177394 0.599387 F\n0.834020 0.120897 0.207386 F\n0.600163 0.794389 0.007458 F\n0.464576 0.446529 0.061842 F\n0.959810 0.383991 0.695817 F\n0.024763 0.446345 0.062222 F\n0.974603 0.553290 0.937202 F\n0.349171 0.806258 0.950781 F\n0.573686 0.369102 0.482971 F\n0.306245 0.856601 0.072411 F\n0.513562 0.647597 0.762253 F\n0.793009 0.306273 0.548843 F\n0.913507 0.869640 0.736096 F\n0.022323 0.202558 0.345819 F\n0.500051 0.695884 0.302064 F\n0.681748 0.370632 0.763167 F\n0.164915 0.559342 0.677897 F\n0.783466 0.333448 0.096538 F\n0.731756 0.657092 0.367094 F\n0.650795 0.610491 0.084904 F\n0.681981 0.823712 0.809722 F\n0.339566 0.357710 0.427498 F\n0.490655 0.800485 0.214860 F\n0.548473 0.585194 0.854679 F\n0.235760 0.113613 0.415251 F\n0.059896 0.865465 0.017106 F\n0.693258 0.142545 0.928186 F\n0.927476 0.838677 0.865998 F\n0.987219 0.411661 0.145934 F\n0.522036 0.129651 0.263805 F\n0.220397 0.312027 0.844795 F\n0.371318 0.662367 0.025474 F\n0.314346 0.630755 0.236997 F\n0.246664 0.657704 0.366910 F\n0.317844 0.169979 0.190232 F\n0.037252 0.620221 0.304001 F\n0.365008 0.092242 0.646231 F\n0.813423 0.630771 0.237247 F\n0.016944 0.767909 0.194830 F\n0.781620 0.686521 0.155388 F\n",
"nsites": 184,
"nelements": 3,
"elements": [
"K",
"Cr",
"F"
],
"chemical_system": "Cr-F-K",
"density": 3.1856422276624974,
"density_atomic": 0.06765407259270652,
"volume": 2719.7180147265253,
"volume_molar": 8.901372126190699,
"formula_full": "K20 Cr40 F124",
"formula_reduced": "K5Cr10F31",
"formula_anonymous": "A5B10C31",
"energy": -1199.51645886,
"energy_per_atom": -6.519111189456522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.26845886,
"band_gap": 0.8203999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 136.0006611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.351000Z",
"spacegroup": 12
},
{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
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"updated_at": "2021-11-28T01:38:46.694000Z",
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{
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{
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"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-680222",
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{
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"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 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{
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"updated_at": "2021-11-28T01:36:20.015000Z",
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{
"id": "mp-32895",
"created_at": "2022-09-04T14:47:24.196245Z",
"structure_string": "Si48 O96\n1.0\n0.000000 12.281674 12.281674\n12.281674 0.000000 12.281674\n12.281674 12.281674 0.000000\nSi O\n48 96\ndirect\n0.464524 0.107415 0.643939 Si\n0.464524 0.284122 0.643939 Si\n0.284122 0.464524 0.643939 Si\n0.284122 0.107415 0.643939 Si\n0.107415 0.464524 0.643939 Si\n0.107415 0.284122 0.643939 Si\n0.464524 0.284122 0.107415 Si\n0.464524 0.643939 0.107415 Si\n0.464524 0.107415 0.284122 Si\n0.464524 0.643939 0.284122 Si\n0.284122 0.643939 0.107415 Si\n0.284122 0.464524 0.107415 Si\n0.107415 0.643939 0.284122 Si\n0.107415 0.464524 0.284122 Si\n0.356061 0.892585 0.535476 Si\n0.356061 0.715878 0.535476 Si\n0.284122 0.107415 0.464524 Si\n0.284122 0.643939 0.464524 Si\n0.107415 0.643939 0.464524 Si\n0.107415 0.284122 0.464524 Si\n0.356061 0.535476 0.715878 Si\n0.356061 0.892585 0.715878 Si\n0.643939 0.464524 0.107415 Si\n0.643939 0.284122 0.107415 Si\n0.356061 0.535476 0.892585 Si\n0.356061 0.715878 0.892585 Si\n0.643939 0.107415 0.284122 Si\n0.643939 0.464524 0.284122 Si\n0.892585 0.715878 0.535476 Si\n0.892585 0.356061 0.535476 Si\n0.715878 0.356061 0.535476 Si\n0.715878 0.892585 0.535476 Si\n0.643939 0.284122 0.464524 Si\n0.643939 0.107415 0.464524 Si\n0.892585 0.356061 0.715878 Si\n0.892585 0.535476 0.715878 Si\n0.715878 0.356061 0.892585 Si\n0.715878 0.535476 0.892585 Si\n0.535476 0.356061 0.715878 Si\n0.535476 0.892585 0.715878 Si\n0.535476 0.356061 0.892585 Si\n0.535476 0.715878 0.892585 Si\n0.892585 0.715878 0.356061 Si\n0.892585 0.535476 0.356061 Si\n0.715878 0.892585 0.356061 Si\n0.715878 0.535476 0.356061 Si\n0.535476 0.892585 0.356061 Si\n0.535476 0.715878 0.356061 Si\n0.352436 0.640958 0.865648 O\n0.000000 0.286443 0.500000 O\n0.134352 0.359042 0.647564 O\n0.000000 0.500000 0.713557 O\n0.500000 0.286443 0.713557 O\n0.286443 0.713557 0.500000 O\n0.640958 0.352436 0.865648 O\n0.640958 0.640958 0.865648 O\n0.464566 0.464566 0.883235 O\n0.464566 0.687632 0.883235 O\n0.286443 0.000000 0.713557 O\n0.500000 0.713557 0.000000 O\n0.286443 0.500000 0.000000 O\n0.464566 0.464566 0.687632 O\n0.312368 0.535434 0.535434 O\n0.312368 0.116765 0.535434 O\n0.464566 0.883235 0.687632 O\n0.134352 0.647564 0.359042 O\n0.134352 0.359042 0.359042 O\n0.000000 0.713557 0.286443 O\n0.352436 0.640958 0.640958 O\n0.359042 0.134352 0.647564 O\n0.359042 0.359042 0.647564 O\n0.352436 0.865648 0.640958 O\n0.116765 0.312368 0.535434 O\n0.116765 0.535434 0.535434 O\n0.286443 0.500000 0.713557 O\n0.821472 0.821472 0.536561 O\n0.821472 0.320496 0.536561 O\n0.500000 0.000000 0.286443 O\n0.713557 0.000000 0.500000 O\n0.687632 0.464566 0.883235 O\n0.320496 0.821472 0.536561 O\n0.713557 0.286443 0.000000 O\n0.821472 0.821472 0.320496 O\n0.679504 0.178528 0.178528 O\n0.679504 0.463439 0.178528 O\n0.821472 0.536561 0.320496 O\n0.286443 0.713557 0.000000 O\n0.463439 0.679504 0.178528 O\n0.463439 0.178528 0.178528 O\n0.679504 0.178528 0.463439 O\n0.312368 0.535434 0.116765 O\n0.535434 0.312368 0.535434 O\n0.535434 0.116765 0.535434 O\n0.640958 0.352436 0.640958 O\n0.178528 0.679504 0.178528 O\n0.178528 0.463439 0.178528 O\n0.640958 0.865648 0.640958 O\n0.359042 0.134352 0.359042 O\n0.821472 0.320496 0.821472 O\n0.821472 0.536561 0.821472 O\n0.464566 0.883235 0.464566 O\n0.359042 0.647564 0.359042 O\n0.464566 0.687632 0.464566 O\n0.116765 0.535434 0.312368 O\n0.286443 0.000000 0.500000 O\n0.500000 0.000000 0.713557 O\n0.463439 0.178528 0.679504 O\n0.178528 0.679504 0.463439 O\n0.178528 0.178528 0.463439 O\n0.178528 0.463439 0.679504 O\n0.320496 0.821472 0.821472 O\n0.320496 0.536561 0.821472 O\n0.178528 0.178528 0.679504 O\n0.713557 0.500000 0.286443 O\n0.000000 0.286443 0.713557 O\n0.536561 0.821472 0.320496 O\n0.883235 0.464566 0.687632 O\n0.536561 0.821472 0.821472 O\n0.536561 0.320496 0.821472 O\n0.713557 0.500000 0.000000 O\n0.500000 0.286443 0.000000 O\n0.713557 0.000000 0.286443 O\n0.535434 0.312368 0.116765 O\n0.535434 0.535434 0.116765 O\n0.640958 0.640958 0.352436 O\n0.640958 0.865648 0.352436 O\n0.647564 0.134352 0.359042 O\n0.647564 0.359042 0.359042 O\n0.359042 0.359042 0.134352 O\n0.359042 0.647564 0.134352 O\n0.687632 0.464566 0.464566 O\n0.535434 0.116765 0.312368 O\n0.687632 0.883235 0.464566 O\n0.535434 0.535434 0.312368 O\n0.713557 0.286443 0.500000 O\n0.500000 0.713557 0.286443 O\n0.000000 0.500000 0.286443 O\n0.000000 0.713557 0.500000 O\n0.883235 0.687632 0.464566 O\n0.883235 0.464566 0.464566 O\n0.865648 0.352436 0.640958 O\n0.865648 0.640958 0.640958 O\n0.647564 0.359042 0.134352 O\n0.865648 0.640958 0.352436 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.2925538592205346,
"density_atomic": 0.03886510094715548,
"volume": 3705.123529610678,
"volume_molar": 15.494982936460787,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1203.55078594,
"energy_per_atom": -8.357991569027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.59878594,
"band_gap": 5.8529,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.736000Z",
"spacegroup": 227
}
]
}