HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12181",
"results": [
{
"id": "mp-1199711",
"created_at": "2022-09-04T14:47:30.689089Z",
"structure_string": "Si72 O116\n1.0\n-0.065724 0.000000 -14.441575\n0.000000 -13.966019 0.000000\n-18.537435 0.000000 -4.466356\nSi O\n72 116\ndirect\n0.217706 -0.000000 0.282932 Si\n0.782294 -0.000000 0.717068 Si\n0.998882 -0.000000 0.374033 Si\n0.001118 -0.000000 0.625967 Si\n0.033089 0.803466 0.421464 Si\n0.033089 0.196534 0.421464 Si\n0.966911 0.196534 0.578536 Si\n0.966911 0.803466 0.578536 Si\n0.033317 0.710030 0.269195 Si\n0.033317 0.289970 0.269195 Si\n0.966683 0.289970 0.730805 Si\n0.966683 0.710030 0.730805 Si\n0.057593 0.500000 0.220054 Si\n0.942407 0.500000 0.779946 Si\n0.237804 0.789232 0.222550 Si\n0.237804 0.210768 0.222550 Si\n0.762196 0.210768 0.777450 Si\n0.762196 0.789232 0.777450 Si\n0.386330 0.690911 0.101665 Si\n0.386330 0.309089 0.101665 Si\n0.613670 0.309089 0.898335 Si\n0.613670 0.690911 0.898335 Si\n0.317961 -0.000000 0.412752 Si\n0.682039 0.000000 0.587248 Si\n0.683137 0.000000 0.241239 Si\n0.316863 -0.000000 0.758761 Si\n0.677787 0.792605 0.181783 Si\n0.677787 0.207396 0.181783 Si\n0.322213 0.207396 0.818217 Si\n0.322213 0.792605 0.818217 Si\n0.614341 0.691425 0.065138 Si\n0.614341 0.308575 0.065138 Si\n0.385659 0.308575 0.934862 Si\n0.385659 0.691425 0.934862 Si\n0.543897 0.000000 0.393500 Si\n0.456103 -0.000000 0.606500 Si\n0.584093 0.794540 0.436463 Si\n0.584093 0.205460 0.436463 Si\n0.415907 0.205460 0.563537 Si\n0.415907 0.794540 0.563537 Si\n0.527518 0.705593 0.304838 Si\n0.527518 0.294407 0.304838 Si\n0.472482 0.294407 0.695162 Si\n0.472482 0.705593 0.695162 Si\n0.676962 0.500000 0.124448 Si\n0.323038 0.500000 0.875552 Si\n0.509180 0.500000 0.269198 Si\n0.490820 0.500000 0.730802 Si\n0.224241 0.795849 0.454989 Si\n0.224241 0.204151 0.454989 Si\n0.775759 0.204151 0.545011 Si\n0.775759 0.795849 0.545011 Si\n0.806266 0.000000 0.354272 Si\n0.193734 0.000000 0.645728 Si\n0.795741 0.799305 0.410344 Si\n0.795741 0.200695 0.410344 Si\n0.204259 0.200695 0.589656 Si\n0.204259 0.799305 0.589656 Si\n0.827112 0.697522 0.266932 Si\n0.827112 0.302478 0.266932 Si\n0.172888 0.302478 0.733068 Si\n0.172888 0.697522 0.733068 Si\n0.847568 0.500000 0.212989 Si\n0.152432 0.500000 0.787011 Si\n0.307527 0.678451 0.349944 Si\n0.307527 0.321549 0.349944 Si\n0.692473 0.321549 0.650056 Si\n0.692473 0.678451 0.650056 Si\n0.285403 0.500000 0.181442 Si\n0.714597 0.500000 0.818558 Si\n0.333850 0.500000 0.299135 Si\n0.666150 0.500000 0.700865 Si\n0.238293 0.096087 0.234901 O\n0.238293 0.903913 0.234901 O\n0.761707 0.903913 0.765099 O\n0.761707 0.096087 0.765099 O\n0.105736 0.000000 0.324556 O\n0.894264 -0.000000 0.675444 O\n0.290226 0.000000 0.335670 O\n0.709774 0.000000 0.664330 O\n0.924043 0.000000 0.322666 O\n0.075957 0.000000 0.677334 O\n0.977641 0.094114 0.426315 O\n0.977641 0.905886 0.426315 O\n0.022359 0.905886 0.573685 O\n0.022359 0.094114 0.573685 O\n0.145719 0.825312 0.407788 O\n0.145719 0.174688 0.407788 O\n0.854281 0.174688 0.592212 O\n0.854281 0.825312 0.592212 O\n-0.000000 0.748776 0.500000 O\n-0.000000 0.251224 0.500000 O\n0.013360 0.742244 0.354313 O\n0.013360 0.257756 0.354313 O\n0.986640 0.257756 0.645687 O\n0.986640 0.742244 0.645687 O\n0.939712 0.737066 0.238376 O\n0.939712 0.262934 0.238376 O\n0.060288 0.262934 0.761624 O\n0.060288 0.737066 0.761624 O\n0.129026 0.758343 0.217969 O\n0.129026 0.241657 0.217969 O\n0.870974 0.241657 0.782031 O\n0.870974 0.758343 0.782031 O\n0.042511 0.594047 0.271929 O\n0.042511 0.405953 0.271929 O\n0.957489 0.405953 0.728071 O\n0.957489 0.594047 0.728071 O\n0.969024 0.500000 0.176796 O\n0.030976 0.500000 0.823204 O\n0.171081 0.500000 0.176640 O\n0.828919 0.500000 0.823360 O\n0.258053 0.720860 0.286792 O\n0.258053 0.279140 0.286792 O\n0.741947 0.279140 0.713208 O\n0.741947 0.720860 0.713208 O\n0.322944 0.774591 0.150351 O\n0.322944 0.225409 0.150351 O\n0.677056 0.225409 0.849649 O\n0.677056 0.774591 0.849649 O\n0.375770 0.709014 0.020041 O\n0.375770 0.290986 0.020041 O\n0.624230 0.290986 0.979959 O\n0.624230 0.709014 0.979959 O\n0.499286 0.690933 0.103845 O\n0.499286 0.309067 0.103845 O\n0.500714 0.309067 0.896155 O\n0.500714 0.690933 0.896155 O\n0.338076 0.590950 0.134947 O\n0.338076 0.409050 0.134947 O\n0.661924 0.409050 0.865053 O\n0.661924 0.590950 0.865053 O\n0.431509 -0.000000 0.401700 O\n0.568491 -0.000000 0.598300 O\n0.281118 0.099635 0.455121 O\n0.281118 0.900365 0.455121 O\n0.718882 0.900365 0.544879 O\n0.718882 0.099635 0.544879 O\n0.588215 -0.000000 0.307318 O\n0.411785 0.000000 0.692682 O\n0.683123 0.907068 0.191048 O\n0.683123 0.092932 0.191048 O\n0.316877 0.092932 0.808952 O\n0.316877 0.907068 0.808952 O\n0.775611 0.000000 0.275998 O\n0.224389 -0.000000 0.724002 O\n0.765898 0.743353 0.210408 O\n0.765898 0.256647 0.210408 O\n0.234102 0.256647 0.789592 O\n0.234102 0.743353 0.789592 O\n0.674591 0.773014 0.097861 O\n0.674591 0.226986 0.097861 O\n0.325409 0.226986 0.902139 O\n0.325409 0.773014 0.902139 O\n0.574942 0.748841 0.225932 O\n0.574942 0.251159 0.225932 O\n0.425058 0.251159 0.774068 O\n0.425058 0.748841 0.774068 O\n0.670103 0.592601 0.074668 O\n0.670103 0.407399 0.074668 O\n0.329897 0.407399 0.925332 O\n0.329897 0.592601 0.925332 O\n0.578675 0.909868 0.434421 O\n0.578675 0.090132 0.434421 O\n0.421325 0.090132 0.565579 O\n0.421325 0.909868 0.565579 O\n0.584149 0.756209 0.357599 O\n0.584149 0.243791 0.357599 O\n0.415851 0.243791 0.642401 O\n0.415851 0.756209 0.642401 O\n0.500000 0.749870 0.500000 O\n0.500000 0.250130 0.500000 O\n0.684888 0.759250 0.449623 O\n0.684888 0.240750 0.449623 O\n0.315112 0.240750 0.550377 O\n0.315112 0.759250 0.550377 O\n0.414757 0.728574 0.331114 O\n0.414757 0.271426 0.331114 O\n0.585243 0.271426 0.668886 O\n0.585243 0.728574 0.668886 O\n0.544010 0.591511 0.309953 O\n0.544010 0.408489 0.309953 O\n0.455990 0.408489 0.690047 O\n0.455990 0.591511 0.690047 O\n0.777473 0.500000 0.152972 O\n0.222527 0.500000 0.847028 O\n0.577999 0.500000 0.187642 O\n0.422001 0.500000 0.812358 O\n",
"nsites": 188,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7242737565230886,
"density_atomic": 0.05033817770380654,
"volume": 3734.739884828679,
"volume_molar": 11.963366642778988,
"formula_full": "Si72 O116",
"formula_reduced": "Si18O29",
"formula_anonymous": "A18B29",
"energy": -1493.68675838,
"energy_per_atom": -7.94514233180851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.99475838,
"band_gap": 0.0972000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6956549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.809000Z",
"spacegroup": 10
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
"structure_string": "U4 P8 H144 C48 Br8 N24 O16\n1.0\n10.825770 0.000000 0.000000\n0.000000 10.825770 0.000000\n0.000000 -0.000000 24.987677\nU P H C Br N O\n4 8 144 48 8 24 16\ndirect\n0.523846 0.476154 0.750000 U\n0.476154 0.523846 0.250000 U\n0.976154 0.976154 0.500000 U\n0.023846 0.023846 -0.000000 U\n0.282883 0.215739 0.762747 P\n0.717117 0.784261 0.262747 P\n0.715739 0.217117 0.512747 P\n0.284261 0.782883 0.012747 P\n0.784261 0.717117 0.737253 P\n0.215739 0.282883 0.237253 P\n0.217117 0.715739 0.487253 P\n0.782883 0.284261 0.987253 P\n0.239074 0.359679 0.675175 H\n0.760926 0.640321 0.175175 H\n0.859679 0.260926 0.425175 H\n0.140321 0.739074 0.925175 H\n0.640321 0.760926 0.824825 H\n0.359679 0.239074 0.324825 H\n0.260926 0.859679 0.574825 H\n0.739074 0.140321 0.074825 H\n0.091107 0.287519 0.667641 H\n0.908893 0.712481 0.167641 H\n0.787519 0.408893 0.417641 H\n0.212481 0.591107 0.917641 H\n0.712481 0.908893 0.832359 H\n0.287519 0.091107 0.332359 H\n0.408893 0.787519 0.582359 H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 H\n0.282941 0.385515 0.844114 H\n0.717059 0.614485 0.344114 H\n0.885515 0.217059 0.594114 H\n0.114485 0.782941 0.094114 H\n0.614485 0.717059 0.655886 H\n0.385515 0.282941 0.155886 H\n0.217059 0.885515 0.405886 H\n0.782941 0.114485 0.905886 H\n0.178009 0.299004 0.884942 H\n0.821991 0.700996 0.384942 H\n0.799004 0.321991 0.634942 H\n0.200996 0.678009 0.134942 H\n0.700996 0.821991 0.615058 H\n0.299004 0.178009 0.115058 H\n0.321991 0.799004 0.365058 H\n0.678009 0.200996 0.865058 H\n0.122838 0.422847 0.843654 H\n0.877162 0.577153 0.343654 H\n0.922847 0.377162 0.593654 H\n0.077153 0.622838 0.093654 H\n0.577153 0.877162 0.656346 H\n0.422847 0.122838 0.156346 H\n0.377162 0.922847 0.406346 H\n0.622838 0.077153 0.906346 H\n0.036688 0.141909 0.766943 H\n0.963312 0.858091 0.266943 H\n0.641909 0.463312 0.516943 H\n0.358091 0.536688 0.016943 H\n0.858091 0.963312 0.733057 H\n0.141909 0.036688 0.233057 H\n0.463312 0.641909 0.483057 H\n0.536688 0.358091 0.983057 H\n0.975720 0.279618 0.795102 H\n0.024280 0.720382 0.295102 H\n0.779618 0.524280 0.545102 H\n0.220382 0.475720 0.045102 H\n0.720382 0.024280 0.704898 H\n0.279618 0.975720 0.204898 H\n0.524280 0.779618 0.454898 H\n0.475720 0.220382 0.954898 H\n0.026404 0.157435 0.837938 H\n0.973596 0.842565 0.337938 H\n0.657435 0.473596 0.587938 H\n0.342565 0.526404 0.087938 H\n0.842565 0.973596 0.662062 H\n0.157435 0.026404 0.162062 H\n0.473596 0.657435 0.412062 H\n0.526404 0.342565 0.912062 H\n0.472814 0.080801 0.724481 H\n0.527186 0.919199 0.224481 H\n0.580801 0.027186 0.474481 H\n0.419199 0.972814 0.974481 H\n0.919199 0.527186 0.775519 H\n0.080801 0.472814 0.275519 H\n0.027186 0.580801 0.525519 H\n0.972814 0.419199 0.025519 H\n0.449126 0.938650 0.759611 H\n0.550874 0.061350 0.259611 H\n0.438650 0.050874 0.509611 H\n0.561350 0.949126 0.009611 H\n0.061350 0.550874 0.740389 H\n0.938650 0.449126 0.240389 H\n0.050874 0.438650 0.490389 H\n0.949126 0.561350 0.990389 H\n0.537622 0.061698 0.789189 H\n0.462378 0.938302 0.289189 H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
"U",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 140.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 Mo\n0.578471 0.990511 0.791316 Mo\n0.065412 0.346003 0.925619 Mo\n0.434588 0.846003 0.074381 Mo\n0.934588 0.653997 0.074381 Mo\n0.565412 0.153997 0.925619 Mo\n0.081870 0.644820 0.952078 Mo\n0.418130 0.144820 0.047922 Mo\n0.918130 0.355180 0.047922 Mo\n0.581870 0.855180 0.952078 Mo\n0.920584 0.510619 0.909052 Mo\n0.579416 0.010619 0.090948 Mo\n0.079416 0.489381 0.090948 Mo\n0.420584 0.989381 0.909052 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.268298 0.397836 0.329220 O\n0.231702 0.897836 0.670780 O\n0.731702 0.602164 0.670780 O\n0.768298 0.102164 0.329220 O\n0.276890 0.440268 0.620534 O\n0.223110 0.940268 0.379466 O\n0.723110 0.559732 0.379466 O\n0.776890 0.059732 0.620534 O\n0.260801 0.568421 0.459311 O\n0.239199 0.068421 0.540689 O\n0.739199 0.431579 0.540689 O\n0.760801 0.931579 0.459311 O\n0.274491 0.268452 0.484969 O\n0.225509 0.768452 0.515031 O\n0.725509 0.731548 0.515031 O\n0.774491 0.231548 0.484969 O\n0.112403 0.414098 0.462220 O\n0.387597 0.914098 0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 O\n0.915361 0.106514 0.203398 O\n0.237027 0.641499 0.971851 O\n0.262973 0.141499 0.028149 O\n0.762973 0.358501 0.028149 O\n0.737027 0.858501 0.971851 O\n0.218211 0.345204 0.955345 O\n0.281789 0.845204 0.044655 O\n0.781789 0.654796 0.044655 O\n0.718211 0.154796 0.955345 O\n0.232314 0.478573 0.105713 O\n0.267686 0.978573 0.894287 O\n0.767686 0.521427 0.894287 O\n0.732314 0.021427 0.105713 O\n0.236245 0.485653 0.813894 O\n0.263755 0.985653 0.186106 O\n0.763755 0.514347 0.186106 O\n0.736245 0.014347 0.813894 O\n0.386634 0.495268 0.992703 O\n0.113366 0.995268 0.007297 O\n0.613366 0.504732 0.007297 O\n0.886634 0.004732 0.992703 O\n0.083550 0.661967 0.805555 O\n0.416450 0.161967 0.194445 O\n0.916450 0.338033 0.194445 O\n0.583550 0.838033 0.805555 O\n0.052572 0.359080 0.774706 O\n0.447428 0.859080 0.225294 O\n0.947428 0.640920 0.225294 O\n0.552572 0.140920 0.774706 O\n0.921225 0.527061 0.756313 O\n0.578775 0.027061 0.243687 O\n0.078775 0.472939 0.243687 O\n0.421225 0.972939 0.756313 O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 0.227817 Si\n0.904885 0.595115 0.227817 Si\n0.404885 0.404885 0.272183 Si\n0.595115 0.595115 0.727817 Si\n0.904885 0.904885 0.727817 Si\n0.108626 0.108626 0.745886 Si\n0.391374 0.108626 0.245886 Si\n0.108626 0.391374 0.245886 Si\n0.608626 0.891374 0.754114 Si\n0.891374 0.608626 0.754114 Si\n0.391374 0.391374 0.745886 Si\n0.608626 0.608626 0.254114 Si\n0.891374 0.891374 0.254114 Si\n0.955134 0.955134 0.336498 Si\n0.544866 0.955134 0.836498 Si\n0.955134 0.544866 0.836498 Si\n0.455134 0.044866 0.163502 Si\n0.044866 0.455134 0.163502 Si\n0.544866 0.544866 0.336498 Si\n0.455134 0.455134 0.663502 Si\n0.044866 0.044866 0.663502 Si\n0.144080 0.144080 0.065183 Si\n0.355920 0.144080 0.565183 Si\n0.144080 0.355920 0.565183 Si\n0.644080 0.855920 0.434817 Si\n0.855920 0.644080 0.434817 Si\n0.355920 0.355920 0.065183 Si\n0.644080 0.644080 0.934817 Si\n0.855920 0.855920 0.934817 Si\n0.250000 0.250000 0.489790 Si\n0.250000 0.250000 0.989790 Si\n0.750000 0.750000 0.010210 Si\n0.750000 0.750000 0.510210 Si\n0.006017 0.819745 0.921067 O\n0.680255 0.006017 0.421067 O\n0.819745 0.493983 0.421067 O\n0.506017 0.180255 0.578933 O\n0.993983 0.319745 0.578933 O\n0.493983 0.680255 0.921067 O\n0.319745 0.506017 0.078933 O\n0.180255 0.993983 0.078933 O\n0.993983 0.180255 0.078933 O\n0.319745 0.993983 0.578933 O\n0.180255 0.506017 0.578933 O\n0.493983 0.819745 0.421067 O\n0.006017 0.680255 0.421067 O\n0.506017 0.319745 0.078933 O\n0.680255 0.493983 0.921067 O\n0.819745 0.006017 0.921067 O\n0.034930 0.652502 0.862437 O\n0.847498 0.034930 0.362437 O\n0.652502 0.465070 0.362437 O\n0.534930 0.347498 0.637563 O\n0.965070 0.152502 0.637563 O\n0.465070 0.847498 0.862437 O\n0.152502 0.534930 0.137563 O\n0.347498 0.965070 0.137563 O\n0.965070 0.347498 0.137563 O\n0.152502 0.965070 0.637563 O\n0.347498 0.534930 0.637563 O\n0.465070 0.652502 0.362437 O\n0.034930 0.847498 0.362437 O\n0.534930 0.152502 0.137563 O\n0.847498 0.465070 0.862437 O\n0.652502 0.034930 0.862437 O\n0.106240 0.579574 0.933866 O\n0.920426 0.106240 0.433866 O\n0.579574 0.393760 0.433866 O\n0.606240 0.420426 0.566134 O\n0.893760 0.079574 0.566134 O\n0.393760 0.920426 0.933866 O\n0.079574 0.606240 0.066134 O\n0.420426 0.893760 0.066134 O\n0.893760 0.420426 0.066134 O\n0.079574 0.893760 0.566134 O\n0.420426 0.606240 0.566134 O\n0.393760 0.579574 0.433866 O\n0.106240 0.920426 0.433866 O\n0.606240 0.079574 0.066134 O\n0.920426 0.393760 0.933866 O\n0.579574 0.106240 0.933866 O\n0.250000 0.750000 0.895319 O\n0.750000 0.250000 0.395319 O\n0.750000 0.250000 0.604681 O\n0.250000 0.750000 0.104681 O\n0.750000 0.250000 0.104681 O\n0.250000 0.750000 0.604681 O\n0.250000 0.750000 0.395319 O\n0.750000 0.250000 0.895319 O\n0.159086 0.159086 0.461843 O\n0.340914 0.159086 0.961843 O\n0.159086 0.340914 0.961843 O\n0.659086 0.840914 0.038157 O\n0.840914 0.659086 0.038157 O\n0.340914 0.340914 0.461843 O\n0.659086 0.659086 0.538157 O\n0.840914 0.840914 0.538157 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.003043 0.003043 0.243910 O\n0.496957 0.003043 0.743910 O\n0.003043 0.496957 0.743910 O\n0.503043 0.996957 0.256090 O\n0.996957 0.503043 0.256090 O\n0.496957 0.496957 0.243910 O\n0.503043 0.503043 0.756090 O\n0.996957 0.996957 0.756090 O\n0.063234 0.250355 0.264160 O\n0.249645 0.063234 0.764160 O\n0.250355 0.436766 0.764160 O\n0.563234 0.749645 0.235840 O\n0.936766 0.750355 0.235840 O\n0.436766 0.249645 0.264160 O\n0.750355 0.563234 0.735840 O\n0.749645 0.936766 0.735840 O\n0.936766 0.749645 0.735840 O\n0.750355 0.936766 0.235840 O\n0.749645 0.563234 0.235840 O\n0.436766 0.250355 0.764160 O\n0.063234 0.249645 0.764160 O\n0.563234 0.750355 0.735840 O\n0.249645 0.436766 0.264160 O\n0.250355 0.063234 0.264160 O\n0.060302 0.060302 0.317323 O\n0.439698 0.060302 0.817323 O\n0.060302 0.439698 0.817323 O\n0.560302 0.939698 0.182677 O\n0.939698 0.560302 0.182677 O\n0.439698 0.439698 0.317323 O\n0.560302 0.560302 0.682677 O\n0.939698 0.939698 0.682677 O\n0.121645 0.121645 0.698708 O\n0.378355 0.121645 0.198708 O\n0.121645 0.378355 0.198708 O\n0.621645 0.878355 0.801292 O\n0.878355 0.621645 0.801292 O\n0.378355 0.378355 0.698708 O\n0.621645 0.621645 0.301292 O\n0.878355 0.878355 0.301292 O\n0.156727 0.156727 0.017887 O\n0.343273 0.156727 0.517887 O\n0.156727 0.343273 0.517887 O\n0.656727 0.843273 0.482113 O\n0.843273 0.656727 0.482113 O\n0.343273 0.343273 0.017887 O\n0.656727 0.656727 0.982113 O\n0.843273 0.843273 0.982113 O\n0.250000 0.250000 0.084395 O\n0.250000 0.250000 0.584395 O\n0.750000 0.750000 0.415605 O\n0.750000 0.750000 0.915605 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
"volume_molar": 11.697382496083852,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1502.9287798,
"energy_per_atom": -8.349604332222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.4887798,
"band_gap": 5.5932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
"id": "mp-1257168",
"created_at": "2022-09-04T14:44:56.039542Z",
"structure_string": "Si60 O120\n1.0\n12.084896 -0.000004 0.000422\n-6.042842 10.465575 -0.000383\n-0.000020 0.000021 29.960619\nSi O\n60 120\ndirect\n0.682957 0.374292 0.032640 Si\n0.611186 0.323246 0.365969 Si\n0.662277 0.302490 0.699306 Si\n0.287960 0.625744 0.532636 Si\n0.359769 0.676795 0.865978 Si\n0.308654 0.697506 0.199306 Si\n0.359737 0.697497 0.300696 Si\n0.308699 0.625731 0.967362 Si\n0.287939 0.676824 0.634025 Si\n0.611187 0.302508 0.800696 Si\n0.662245 0.374319 0.467356 Si\n0.682960 0.323213 0.134027 Si\n0.513735 0.413341 0.967868 Si\n0.572128 0.114950 0.301202 Si\n0.870518 0.471745 0.634534 Si\n0.457207 0.586698 0.467865 Si\n0.398795 0.885061 0.801205 Si\n0.100382 0.528283 0.134538 Si\n0.398800 0.528287 0.365466 Si\n0.100401 0.586673 0.032131 Si\n0.457206 0.885064 0.698800 Si\n0.572150 0.471749 0.865467 Si\n0.870522 0.413344 0.532127 Si\n0.513735 0.114935 0.198797 Si\n0.283122 0.395748 0.850384 Si\n0.589706 0.901931 0.183711 Si\n0.083558 0.702378 0.517042 Si\n0.687820 0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 0.199587 Si\n0.912879 0.000000 -0.000000 O\n0.985453 0.927434 0.333335 O\n0.058156 0.072704 0.666668 O\n0.058077 0.000024 0.500007 O\n0.985477 0.072616 0.833328 O\n0.912847 0.927400 0.166668 O\n0.324214 0.577752 0.333531 O\n0.407693 0.760984 0.666871 O\n0.224498 0.661270 0.000210 O\n0.646732 0.422272 0.833529 O\n0.563209 0.239015 0.166872 O\n0.746437 0.338771 0.500201 O\n0.563201 0.338752 0.999802 O\n0.746440 0.422240 0.666462 O\n0.646717 0.239045 0.333123 O\n0.407728 0.661277 0.499803 O\n0.224470 0.577760 0.166463 O\n0.324222 0.760983 0.833132 O\n0.109006 0.214263 0.973299 O\n0.771221 0.909317 0.306613 O\n0.076156 0.876480 0.639968 O\n0.861923 0.785782 0.473296 O\n0.199710 0.090719 0.806612 O\n0.894746 0.123556 0.139971 O\n0.199718 0.123561 0.360033 O\n0.894766 0.785772 0.026719 O\n0.861935 0.090705 0.693366 O\n0.771237 0.876473 0.860037 O\n0.076170 0.214263 0.526719 O\n0.109005 0.909293 0.193363 O\n0.918204 0.067294 0.916666 O\n0.918197 0.865452 0.249997 O\n0.120068 0.067317 0.583338 O\n0.052747 0.932761 0.416669 O\n0.052761 0.134621 0.749996 O\n0.850902 0.932747 0.083337 O\n0.885813 0.203550 0.978188 O\n0.781894 0.696813 0.311513 O\n0.288713 0.099640 0.644853 O\n0.085102 0.796466 0.478184 O\n0.189058 0.303234 0.811517 O\n0.682240 0.900353 0.144853 O\n0.188995 0.900361 0.355145 O\n0.682262 0.796437 0.021822 O\n0.085096 0.303263 0.688480 O\n0.781922 0.099654 0.855148 O\n0.288684 0.203608 0.521816 O\n0.885800 0.696785 0.188481 O\n0.632948 0.323546 0.083316 O\n0.661733 0.323771 0.416662 O\n0.661945 0.352504 0.750018 O\n0.337958 0.676493 0.583315 O\n0.309223 0.676277 0.916673 O\n0.308989 0.647495 0.250017 O\n0.358430 0.329058 0.968989 O\n0.656274 0.043803 0.302402 O\n0.941432 0.627052 0.635587 O\n0.612508 0.670983 0.468987 O\n0.314637 0.956202 0.802407 O\n0.029456 0.372978 0.135587 O\n0.314516 0.372981 0.364346 O\n0.029260 0.670829 0.030929 O\n0.612508 0.955978 0.697749 O\n0.656431 0.627053 0.864348 O\n0.941649 0.329173 0.530926 O\n0.358433 0.044008 0.197746 O\n0.755185 0.301173 0.013185 O\n0.684499 0.468670 0.346577 O\n0.516785 0.230453 0.679977 O\n0.215741 0.698861 0.513180 O\n0.286464 0.531372 0.846585 O\n0.454150 0.769534 0.179973 O\n0.286617 0.769732 0.320148 O\n0.454115 0.699038 0.986757 O\n0.215905 0.531335 0.653356 O\n0.684311 0.230284 0.820153 O\n0.516832 0.301020 0.486748 O\n0.754985 0.468704 0.153362 O\n0.777282 0.529102 0.031831 O\n0.456395 0.262904 0.365095 O\n0.722507 0.207942 0.698355 O\n0.193634 0.470928 0.531828 O\n0.514566 0.737144 0.865101 O\n0.248432 0.792049 0.198356 O\n0.514554 0.791830 0.301501 O\n0.248358 0.470941 0.968237 O\n0.193404 0.737061 0.634978 O\n0.456377 0.208178 0.801504 O\n0.722596 0.529108 0.468230 O\n0.777498 0.262974 0.134978 O\n0.222612 0.326227 0.897976 O\n0.659348 0.911231 0.231303 O\n0.074810 0.763007 0.564646 O\n0.748334 0.673817 0.397972 O\n0.311589 0.088771 0.731304 O\n0.896096 0.237011 0.064649 O\n0.311682 0.237157 0.435357 O\n0.896681 0.673890 0.102029 O\n0.748468 0.089361 0.768687 O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.77263884,
"band_gap": 5.5917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
},
{
"id": "mp-720469",
"created_at": "2022-09-04T14:45:40.215331Z",
"structure_string": "H24 Os20 Pt8 C68 O68\n1.0\n16.410711 0.000000 0.000000\n0.000000 9.701483 0.000000\n0.000000 0.402680 19.553079\nH Os Pt C O\n24 20 8 68 68\ndirect\n0.595028 0.559000 0.086797 H\n0.904972 0.059000 0.586797 H\n0.404972 0.441000 0.913203 H\n0.095028 0.941000 0.413203 H\n0.452681 0.482789 0.130580 H\n0.047319 0.982789 0.630580 H\n0.547319 0.517211 0.869420 H\n0.952681 0.017211 0.369420 H\n0.562851 0.299364 0.080612 H\n0.937149 0.799364 0.580612 H\n0.437149 0.700636 0.919388 H\n0.062851 0.200636 0.419388 H\n0.631332 0.230836 0.261281 H\n0.868668 0.730836 0.761281 H\n0.368668 0.769164 0.738719 H\n0.131332 0.269164 0.238719 H\n0.654804 0.522318 0.276257 H\n0.845196 0.022318 0.776257 H\n0.345196 0.477682 0.723743 H\n0.154804 0.977682 0.223743 H\n0.714240 0.312951 0.340197 H\n0.785760 0.812951 0.840197 H\n0.285760 0.687049 0.659803 H\n0.214240 0.187049 0.159803 H\n0.647996 0.399587 0.111434 Os\n0.852004 0.899587 0.611434 Os\n0.352004 0.600413 0.888566 Os\n0.147996 0.100413 0.388566 Os\n0.531025 0.599049 0.158998 Os\n0.968975 0.099049 0.658998 Os\n0.468975 0.400951 0.841002 Os\n0.031025 0.900951 0.341002 Os\n0.485505 0.304301 0.147294 Os\n0.014495 0.804301 0.647294 Os\n0.514495 0.695699 0.852706 Os\n0.985505 0.195699 0.352706 Os\n0.631848 0.190504 0.351832 Os\n0.868152 0.690504 0.851832 Os\n0.368152 0.809496 0.648168 Os\n0.131848 0.309496 0.148168 Os\n0.682506 0.483417 0.365944 Os\n0.817494 0.983417 0.865944 Os\n0.317494 0.516583 0.634056 Os\n0.182506 0.016583 0.134056 Os\n0.592275 0.395608 0.244381 Pt\n0.907725 0.895608 0.744381 Pt\n0.407725 0.604392 0.755619 Pt\n0.092275 0.104392 0.255619 Pt\n0.527198 0.394540 0.390374 Pt\n0.972802 0.894540 0.890374 Pt\n0.472802 0.605460 0.609626 Pt\n0.027198 0.105460 0.109626 Pt\n0.436324 0.279242 0.413393 C\n0.063676 0.779242 0.913393 C\n0.563676 0.720758 0.586607 C\n0.936324 0.220758 0.086607 C\n0.487576 0.573465 0.412463 C\n0.012424 0.073465 0.912463 C\n0.512424 0.426535 0.587537 C\n0.987576 0.926535 0.087537 C\n0.683916 0.402196 0.018955 C\n0.816084 0.902196 0.518955 C\n0.316084 0.597804 0.981045 C\n0.183916 0.097804 0.481045 C\n0.698690 0.225370 0.130258 C\n0.801310 0.725370 0.630258 C\n0.301310 0.774630 0.869742 C\n0.198690 0.274630 0.369742 C\n0.741919 0.499565 0.140823 C\n0.758081 0.999565 0.640823 C\n0.258081 0.500435 0.859177 C\n0.241919 0.000435 0.359177 C\n0.483573 0.727012 0.094741 C\n0.016427 0.227012 0.594741 C\n0.516427 0.272988 0.905259 C\n0.983573 0.772988 0.405259 C\n0.456863 0.641891 0.231021 C\n0.043137 0.141891 0.731021 C\n0.543137 0.358109 0.768979 C\n0.956863 0.858109 0.268979 C\n0.611960 0.724535 0.189833 C\n0.888040 0.224535 0.689833 C\n0.388040 0.275465 0.810167 C\n0.111960 0.775465 0.310167 C\n0.517438 0.116756 0.160302 C\n0.982562 0.616756 0.660302 C\n0.482562 0.883244 0.839698 C\n0.017438 0.383244 0.339698 C\n0.408860 0.289719 0.220424 C\n0.091140 0.789719 0.720424 C\n0.591140 0.710281 0.779576 C\n0.908860 0.210281 0.279576 C\n0.408689 0.271059 0.075743 C\n0.091311 0.771059 0.575743 C\n0.591311 0.728941 0.924257 C\n0.908689 0.228941 0.424257 C\n0.641785 0.139085 0.446812 C\n0.858215 0.639085 0.946812 C\n0.358215 0.860915 0.553188 C\n0.141785 0.360915 0.053188 C\n0.714027 0.063161 0.322887 C\n0.785973 0.563161 0.822887 C\n0.285973 0.936839 0.677113 C\n0.214027 0.436839 0.177113 C\n0.544089 0.065658 0.338409 C\n0.955911 0.565658 0.838409 C\n0.455911 0.934342 0.661591 C\n0.044089 0.434342 0.161591 C\n0.651602 0.671265 0.372635 C\n0.848398 0.171265 0.872635 C\n0.348398 0.328735 0.627365 C\n0.151602 0.828735 0.127365 C\n0.702114 0.463961 0.462442 C\n0.797886 0.963961 0.962442 C\n0.297886 0.536039 0.537558 C\n0.202114 0.036039 0.037558 C\n0.792265 0.525784 0.339294 C\n0.707735 0.025784 0.839294 C\n0.207735 0.474216 0.660706 C\n0.292265 0.974216 0.160706 C\n0.382275 0.216189 0.435750 O\n0.117725 0.716189 0.935750 O\n0.617725 0.783811 0.564250 O\n0.882275 0.283811 0.064250 O\n0.463373 0.681197 0.426642 O\n0.036627 0.181197 0.926642 O\n0.536627 0.318803 0.573358 O\n0.963373 0.818803 0.073358 O\n0.706749 0.402234 0.962593 O\n0.793251 0.902234 0.462593 O\n0.293251 0.597766 0.037407 O\n0.206749 0.097766 0.537407 O\n0.725802 0.118178 0.143650 O\n0.774198 0.618178 0.643650 O\n0.274198 0.881822 0.856350 O\n0.225802 0.381822 0.356350 O\n0.798288 0.556980 0.161422 O\n0.701712 0.056980 0.661422 O\n0.201712 0.443020 0.838578 O\n0.298288 0.943020 0.338578 O\n0.456577 0.806834 0.055689 O\n0.043423 0.306834 0.555689 O\n0.543423 0.193166 0.944311 O\n0.956577 0.693166 0.444311 O\n0.410254 0.663898 0.273844 O\n0.089746 0.163898 0.773844 O\n0.589746 0.336102 0.726156 O\n0.910254 0.836102 0.226156 O\n0.662498 0.797871 0.208669 O\n0.837502 0.297871 0.708669 O\n0.337502 0.202129 0.791331 O\n0.162498 0.702129 0.291331 O\n0.541081 0.004748 0.166538 O\n0.958919 0.504748 0.666538 O\n0.458919 0.995252 0.833462 O\n0.041081 0.495252 0.333462 O\n0.364417 0.273723 0.266023 O\n0.135583 0.773723 0.766023 O\n0.635583 0.726277 0.733977 O\n0.864417 0.226277 0.233977 O\n0.361774 0.250113 0.032585 O\n0.138226 0.750113 0.532585 O\n0.638226 0.749887 0.967415 O\n0.861774 0.249887 0.467415 O\n0.648579 0.101205 0.503350 O\n0.851421 0.601205 0.003350 O\n0.351421 0.898795 0.496650 O\n0.148579 0.398795 0.996650 O\n0.764492 0.987440 0.305757 O\n0.735508 0.487440 0.805757 O\n0.235508 0.012560 0.694243 O\n0.264492 0.512560 0.194243 O\n0.489791 0.992245 0.328025 O\n0.010209 0.492245 0.828025 O\n0.510209 0.007755 0.671975 O\n0.989791 0.507755 0.171975 O\n0.630964 0.785874 0.374153 O\n0.869036 0.285874 0.874153 O\n0.369036 0.214126 0.625847 O\n0.130964 0.714126 0.125847 O\n0.712253 0.460220 0.521268 O\n0.787747 0.960220 0.021268 O\n0.287747 0.539780 0.478732 O\n0.212253 0.039780 0.978732 O\n0.858182 0.554497 0.322390 O\n0.641818 0.054497 0.822390 O\n0.141818 0.445503 0.677610 O\n0.358182 0.945503 0.177610 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.8908372948866976,
"density_atomic": 0.06039168816755043,
"volume": 3113.011172637096,
"volume_molar": 9.971803972911305,
"formula_full": "H24 Os20 Pt8 C68 O68",
"formula_reduced": "H6Os5Pt2(CO)17",
"formula_anonymous": "A2B5C6D17E17",
"energy": -1468.99826412,
"energy_per_atom": -7.813820553829787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.28226412,
"band_gap": 1.7221000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.440000Z",
"spacegroup": 14
},
{
"id": "mp-600083",
"created_at": "2022-09-04T14:44:40.720439Z",
"structure_string": "Si60 O120\n1.0\n7.627858 0.000000 0.000000\n0.000000 18.274276 0.000000\n0.000000 0.000000 26.114808\nSi O\n60 120\ndirect\n0.296739 0.416442 0.912448 Si\n0.796739 0.083558 0.087552 Si\n0.203261 0.916442 0.087552 Si\n0.703261 0.583558 0.912448 Si\n0.203261 0.083558 0.087552 Si\n0.703261 0.416442 0.912448 Si\n0.296739 0.583558 0.912448 Si\n0.796739 0.916442 0.087552 Si\n0.297237 0.225381 0.144310 Si\n0.797237 0.274619 0.855690 Si\n0.202763 0.725381 0.855690 Si\n0.702763 0.774619 0.144310 Si\n0.202763 0.274619 0.855690 Si\n0.702763 0.225381 0.144310 Si\n0.297237 0.774619 0.144310 Si\n0.797237 0.725381 0.855690 Si\n0.295605 0.308803 0.246379 Si\n0.795605 0.191197 0.753621 Si\n0.204395 0.808803 0.753621 Si\n0.704395 0.691197 0.246379 Si\n0.204395 0.191197 0.753621 Si\n0.704395 0.308803 0.246379 Si\n0.295605 0.691197 0.246379 Si\n0.795605 0.808803 0.753621 Si\n0.204889 0.304829 0.361475 Si\n0.704889 0.195171 0.638525 Si\n0.295111 0.804829 0.638525 Si\n0.795111 0.695171 0.361475 Si\n0.295111 0.195171 0.638525 Si\n0.795111 0.304829 0.361475 Si\n0.204889 0.695171 0.361475 Si\n0.704889 0.804829 0.638525 Si\n0.295732 0.196148 0.452511 Si\n0.795732 0.303852 0.547489 Si\n0.204268 0.696148 0.547489 Si\n0.704268 0.803852 0.452511 Si\n0.204268 0.303852 0.547489 Si\n0.704268 0.196148 0.452511 Si\n0.295732 0.803852 0.452511 Si\n0.795732 0.696148 0.547489 Si\n0.000000 0.415233 0.995803 Si\n0.500000 0.084767 0.004197 Si\n0.500000 0.915233 0.004197 Si\n0.000000 0.584767 0.995803 Si\n0.000000 0.328946 0.102062 Si\n0.500000 0.171054 0.897938 Si\n0.500000 0.828946 0.897938 Si\n0.000000 0.671054 0.102062 Si\n0.000000 0.412962 0.204164 Si\n0.500000 0.087038 0.795836 Si\n0.500000 0.912962 0.795836 Si\n0.000000 0.587038 0.204164 Si\n0.500000 0.414427 0.397063 Si\n0.000000 0.085573 0.602937 Si\n0.000000 0.914427 0.602937 Si\n0.500000 0.585573 0.397063 Si\n0.500000 0.414629 0.520731 Si\n0.000000 0.085371 0.479269 Si\n0.000000 0.914629 0.479269 Si\n0.500000 0.585371 0.520731 Si\n0.825636 0.398957 0.961691 O\n0.325636 0.101043 0.038309 O\n0.674364 0.898957 0.038309 O\n0.174364 0.601043 0.961691 O\n0.674364 0.101043 0.038309 O\n0.174364 0.398957 0.961691 O\n0.825636 0.601043 0.961691 O\n0.325636 0.898957 0.038309 O\n0.000000 0.361137 0.044667 O\n0.500000 0.138863 0.955333 O\n0.500000 0.861137 0.955333 O\n0.000000 0.638863 0.044667 O\n0.000000 0.500000 0.015001 O\n0.500000 0.000000 0.984999 O\n0.825620 0.278809 0.110148 O\n0.325620 0.221191 0.889852 O\n0.674380 0.778809 0.889852 O\n0.174380 0.721191 0.110148 O\n0.674380 0.221191 0.889852 O\n0.174380 0.278809 0.110148 O\n0.825620 0.721191 0.110148 O\n0.325620 0.778809 0.889852 O\n0.000000 0.396355 0.142904 O\n0.500000 0.103645 0.857096 O\n0.500000 0.896355 0.857096 O\n0.000000 0.603645 0.142904 O\n0.824522 0.378207 0.230104 O\n0.324522 0.121793 0.769896 O\n0.675478 0.878207 0.769896 O\n0.175478 0.621793 0.230104 O\n0.675478 0.121793 0.769896 O\n0.175478 0.378207 0.230104 O\n0.824522 0.621793 0.230104 O\n0.324522 0.878207 0.769896 O\n0.000000 0.500000 0.214112 O\n0.500000 0.000000 0.785888 O\n0.500000 0.406671 0.929746 O\n0.000000 0.093329 0.070254 O\n0.000000 0.906671 0.070254 O\n0.500000 0.593329 0.929746 O\n0.252473 0.359893 0.865999 O\n0.752473 0.140107 0.134001 O\n0.247527 0.859893 0.134001 O\n0.747527 0.640107 0.865999 O\n0.247527 0.140107 0.134001 O\n0.747527 0.359893 0.865999 O\n0.252473 0.640107 0.865999 O\n0.752473 0.859893 0.134001 O\n0.262874 0.500000 0.892562 O\n0.762874 0.000000 0.107438 O\n0.237126 0.000000 0.107438 O\n0.737126 0.500000 0.892562 O\n0.270524 0.242548 0.205164 O\n0.770524 0.257452 0.794836 O\n0.229476 0.742548 0.794836 O\n0.729476 0.757452 0.205164 O\n0.229476 0.257452 0.794836 O\n0.729476 0.242548 0.205164 O\n0.270524 0.757452 0.205164 O\n0.770524 0.742548 0.794836 O\n0.500000 0.239988 0.128071 O\n0.000000 0.260012 0.871929 O\n0.000000 0.739988 0.871929 O\n0.500000 0.760012 0.128071 O\n0.500000 0.334566 0.247995 O\n0.000000 0.165434 0.752005 O\n0.000000 0.834566 0.752005 O\n0.500000 0.665434 0.247995 O\n0.235535 0.279365 0.302362 O\n0.735535 0.220635 0.697638 O\n0.264465 0.779365 0.697638 O\n0.764465 0.720635 0.302362 O\n0.264465 0.220635 0.697638 O\n0.764465 0.279365 0.302362 O\n0.235535 0.720635 0.302362 O\n0.735535 0.779365 0.697638 O\n0.324893 0.376116 0.373783 O\n0.824893 0.123884 0.626217 O\n0.175107 0.876116 0.626217 O\n0.675107 0.623884 0.373783 O\n0.175107 0.123884 0.626217 O\n0.675107 0.376116 0.373783 O\n0.324893 0.623884 0.373783 O\n0.824893 0.876116 0.626217 O\n0.500000 0.500000 0.380803 O\n0.000000 0.000000 0.619197 O\n0.500000 0.406021 0.458719 O\n0.000000 0.093979 0.541281 O\n0.000000 0.906021 0.541281 O\n0.500000 0.593979 0.458719 O\n0.325293 0.376358 0.544327 O\n0.825293 0.123642 0.455673 O\n0.174707 0.876358 0.455673 O\n0.674707 0.623642 0.544327 O\n0.174707 0.123642 0.455673 O\n0.674707 0.376358 0.544327 O\n0.325293 0.623642 0.544327 O\n0.825293 0.876358 0.455673 O\n0.500000 0.500000 0.536837 O\n0.000000 0.000000 0.463163 O\n0.259589 0.237612 0.398511 O\n0.759589 0.262388 0.601489 O\n0.240411 0.737612 0.601489 O\n0.740411 0.762388 0.398511 O\n0.240411 0.262388 0.601489 O\n0.740411 0.237612 0.398511 O\n0.259589 0.762388 0.398511 O\n0.759589 0.737612 0.601489 O\n0.000000 0.326075 0.370295 O\n0.500000 0.173925 0.629705 O\n0.500000 0.826075 0.629705 O\n0.000000 0.673925 0.370295 O\n0.500000 0.171612 0.455567 O\n0.000000 0.328388 0.544433 O\n0.000000 0.671612 0.544433 O\n0.500000 0.828388 0.455567 O\n0.250000 0.250000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.500000 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6444918937616182,
"density_atomic": 0.04944733482623824,
"volume": 3640.2366403069836,
"volume_molar": 12.178898582021192,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1504.73031437,
"energy_per_atom": -8.359612857611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.29031437,
"band_gap": 5.5983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.046000Z",
"spacegroup": 59
},
{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
"structure_string": "Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 0.711588 0.160264 B\n0.051055 0.191091 0.326750 B\n0.641865 0.453185 0.679906 B\n0.461588 0.801325 0.515345 B\n0.046815 0.858135 0.320094 B\n0.053757 0.538412 0.339736 B\n0.788412 0.803757 0.839736 B\n0.108135 0.796815 0.820094 B\n0.288412 0.448675 0.984655 B\n0.608135 0.788041 0.311320 B\n0.038041 0.358135 0.811320 B\n0.538041 0.726721 0.679906 B\n0.785979 0.301325 0.339736 B\n0.141865 0.461959 0.188680 B\n0.198945 0.025694 0.640036 B\n0.711959 0.891865 0.688680 B\n0.773279 0.961959 0.320094 B\n0.961588 0.446243 0.660264 B\n0.703185 0.391865 0.179906 B\n0.808909 0.135658 0.859964 B\n0.385658 0.558909 0.359964 B\n0.698675 0.038412 0.484655 B\n0.698945 0.058909 0.173250 B\n0.273279 0.953185 0.811320 B\n0.476721 0.296815 0.688680 B\n0.974306 0.614342 0.173250 B\n0.976721 0.288041 0.179906 B\n0.964021 0.948675 0.160264 B\n0.051325 0.211588 0.015345 B\n0.474306 0.301055 0.359964 B\n0.203185 0.023279 0.311320 B\n0.551055 0.224306 0.859964 B\n0.308909 0.448945 0.673250 B\n0.864342 0.724306 0.673250 B\n0.553757 0.214021 0.515345 B\n0.546815 0.226721 0.188680 B\n0.441091 0.801055 0.826750 B\n0.275694 0.948945 0.140036 B\n0.551325 0.535979 0.839736 B\n0.941091 0.114342 0.640036 B\n0.464021 0.303757 0.015345 B\n0.587715 0.110448 0.857390 O\n0.356279 0.335480 0.674922 O\n0.393721 0.914520 0.825078 O\n0.445267 0.263900 0.211390 O\n0.666200 0.002856 0.335470 O\n0.891707 0.755535 0.817363 O\n0.211130 0.742345 0.794557 O\n0.083427 0.552212 0.794557 O\n0.980325 0.003058 0.642610 O\n0.496942 0.519675 0.357390 O\n0.269675 0.412285 0.522734 O\n0.087715 0.230325 0.477266 O\n0.089442 0.568643 0.174922 O\n0.804733 0.516123 0.318633 O\n0.166573 0.461130 0.968785 O\n0.389552 0.912285 0.142610 O\n0.538870 0.507655 0.705443 O\n0.711130 0.916573 0.468785 O\n0.052509 0.233877 0.788610 O\n0.824344 0.141707 0.636172 O\n0.925656 0.108293 0.863828 O\n0.818643 0.839442 0.674922 O\n0.483877 0.802509 0.288610 O\n0.038870 0.333427 0.031215 O\n0.666573 0.697788 0.705443 O\n0.589442 0.414520 0.520799 O\n0.244465 0.061828 0.136172 O\n0.497144 0.833800 0.664530 O\n0.013900 0.302509 0.318633 O\n0.757655 0.288870 0.205443 O\n0.766123 0.554733 0.818633 O\n0.360448 0.337715 0.357390 O\n0.858293 0.494465 0.682637 O\n0.166200 0.830730 0.663344 O\n0.080730 0.916200 0.163344 O\n0.667385 0.330730 0.664530 O\n0.425656 0.561828 0.817363 O\n0.447788 0.242345 0.531215 O\n0.085480 0.910558 0.479201 O\n0.480325 0.837715 0.977266 O\n0.856279 0.181357 0.020799 O\n0.252856 0.416200 0.835470 O\n0.358293 0.675656 0.363828 O\n0.167385 0.502856 0.336656 O\n0.405847 0.905847 0.500000 O\n0.594153 0.094153 0.500000 O\n0.662285 0.019675 0.022734 O\n0.505535 0.188172 0.363828 O\n0.947788 0.416573 0.205443 O\n0.945267 0.733877 0.181367 O\n0.889552 0.746942 0.477266 O\n0.552509 0.763900 0.818633 O\n0.769675 0.246942 0.857390 O\n0.997144 0.332615 0.663344 O\n0.164520 0.143721 0.325078 O\n0.438172 0.255535 0.863828 O\n0.992345 0.961130 0.294557 O\n0.585480 0.106279 0.174922 O\n0.996942 0.639552 0.977266 O\n0.744465 0.608293 0.182637 O\n0.582615 0.747144 0.163344 O\n0.583427 0.788870 0.531215 O\n0.938172 0.074344 0.182637 O\n0.082615 0.919270 0.835470 O\n0.752856 0.917385 0.836656 O\n0.083800 0.247144 0.164530 O\n0.492345 0.197788 0.031215 O\n0.802212 0.833427 0.294557 O\n0.513900 0.195267 0.711390 O\n0.257655 0.052212 0.468785 O\n0.266123 0.447491 0.211390 O\n0.005535 0.641707 0.317363 O\n0.983877 0.695267 0.681367 O\n0.304733 0.986100 0.288610 O\n0.344153 0.344153 0.000000 O\n0.893721 0.068643 0.479201 O\n0.391707 0.574344 0.136172 O\n0.580730 0.417385 0.164530 O\n0.302212 0.007655 0.968785 O\n0.860448 0.503058 0.022734 O\n0.236100 0.054733 0.788610 O\n0.655847 0.655847 0.000000 O\n0.253058 0.730325 0.142610 O\n0.669270 0.333800 0.336656 O\n0.697491 0.016123 0.711390 O\n0.736100 0.947491 0.181367 O\n0.753058 0.610448 0.522734 O\n0.844153 0.844153 0.000000 O\n0.169270 0.832615 0.335470 O\n0.583800 0.419270 0.836656 O\n0.162285 0.139552 0.642610 O\n0.811828 0.175656 0.317363 O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ti",
"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.672927473986894,
"density_atomic": 0.12115284541398912,
"volume": 1419.6942664636726,
"volume_molar": 4.970696923726269,
"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
"formula_anonymous": "A5B12C26",
"energy": -1499.19536635,
"energy_per_atom": -8.71625212994186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1427.74736635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1841155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
},
{
"id": "mp-1212978",
"created_at": "2022-09-04T14:43:06.451595Z",
"structure_string": "K14 Nb28 P18 O120\n1.0\n-0.000000 0.000000 -6.551507\n0.000000 -10.787074 0.000000\n-37.450442 0.000000 -0.000000\nK Nb P O\n14 28 18 120\ndirect\n0.456732 0.500000 0.750000 K\n0.543268 0.500000 0.250000 K\n0.966663 0.000000 0.388343 K\n0.033337 0.000000 0.611657 K\n0.966663 0.000000 0.111657 K\n0.033337 0.000000 0.888343 K\n0.755870 0.500000 0.392926 K\n0.244130 0.500000 0.607074 K\n0.755870 0.500000 0.107074 K\n0.244130 0.500000 0.892926 K\n0.274257 0.000000 0.750000 K\n0.725743 0.000000 0.250000 K\n-0.000000 0.000000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.519933 0.000000 0.946365 Nb\n0.480067 0.000000 0.053635 Nb\n0.519933 0.000000 0.553635 Nb\n0.480067 0.000000 0.446365 Nb\n0.954550 0.683572 0.750000 Nb\n0.045450 0.316428 0.250000 Nb\n0.954550 0.316428 0.750000 Nb\n0.045450 0.683572 0.250000 Nb\n0.743823 0.675657 0.945135 Nb\n0.256177 0.324343 0.054865 Nb\n0.743823 0.324343 0.554865 Nb\n0.256177 0.675657 0.054865 Nb\n0.256177 0.675657 0.445135 Nb\n0.743823 0.324343 0.945135 Nb\n0.256177 0.324343 0.445135 Nb\n0.743823 0.675657 0.554865 Nb\n0.753668 0.677686 0.842455 Nb\n0.246332 0.322314 0.157545 Nb\n0.753668 0.322314 0.657545 Nb\n0.246332 0.677686 0.157545 Nb\n0.246332 0.677686 0.342455 Nb\n0.753668 0.322314 0.842455 Nb\n0.246332 0.322314 0.342455 Nb\n0.753668 0.677686 0.657545 Nb\n0.544447 0.000000 0.841761 Nb\n0.455553 0.000000 0.158239 Nb\n0.544447 0.000000 0.658239 Nb\n0.455553 0.000000 0.341761 Nb\n0.754475 0.738184 0.460686 P\n0.245525 0.261816 0.539314 P\n0.754475 0.261816 0.039314 P\n0.245525 0.738184 0.539314 P\n0.245525 0.738184 0.960686 P\n0.754475 0.261816 0.460686 P\n0.245525 0.261816 0.960686 P\n0.754475 0.738184 0.039314 P\n0.772707 0.000000 0.750000 P\n0.227293 0.000000 0.250000 P\n0.746082 0.738214 0.324247 P\n0.253918 0.261786 0.675753 P\n0.746082 0.261786 0.175753 P\n0.253918 0.738214 0.675753 P\n0.253918 0.738214 0.824247 P\n0.746082 0.261786 0.324247 P\n0.253918 0.261786 0.824247 P\n0.746082 0.738214 0.175753 P\n0.431438 0.661999 0.947483 O\n0.568562 0.338001 0.052517 O\n0.431438 0.338001 0.552517 O\n0.568562 0.661999 0.052517 O\n0.568562 0.661999 0.447483 O\n0.431438 0.338001 0.947483 O\n0.568562 0.338001 0.447483 O\n0.431438 0.661999 0.552517 O\n0.789134 0.699564 0.285456 O\n0.210866 0.300436 0.714544 O\n0.789134 0.300436 0.214544 O\n0.210866 0.699564 0.714544 O\n0.210866 0.699564 0.785456 O\n0.789134 0.300436 0.285456 O\n0.210866 0.300436 0.785456 O\n0.789134 0.699564 0.214544 O\n0.933047 0.703656 0.348246 O\n0.066953 0.296344 0.651754 O\n0.933047 0.296344 0.151754 O\n0.066953 0.703656 0.651754 O\n0.066953 0.703656 0.848246 O\n0.933047 0.296344 0.348246 O\n0.066953 0.296344 0.848246 O\n0.933047 0.703656 0.151754 O\n0.298743 0.877165 0.827053 O\n0.701257 0.122835 0.172947 O\n0.298743 0.122835 0.672947 O\n0.701257 0.877165 0.172947 O\n0.701257 0.877165 0.327053 O\n0.298743 0.122835 0.827053 O\n0.701257 0.122835 0.327053 O\n0.298743 0.877165 0.672947 O\n0.632678 0.000000 0.783588 O\n0.367322 0.000000 0.216412 O\n0.632678 0.000000 0.716412 O\n0.367322 0.000000 0.283588 O\n0.917834 0.883938 0.750000 O\n0.082166 0.116062 0.250000 O\n0.917834 0.116062 0.750000 O\n0.082166 0.883938 0.250000 O\n0.945713 0.681937 0.442200 O\n0.054287 0.318063 0.557800 O\n0.945713 0.318063 0.057800 O\n0.054287 0.681937 0.557800 O\n0.054287 0.681937 0.942200 O\n0.945713 0.318063 0.442200 O\n0.054287 0.318063 0.942200 O\n0.945713 0.681937 0.057800 O\n0.464359 0.000000 0.890933 O\n0.535641 0.000000 0.109067 O\n0.464359 0.000000 0.609067 O\n0.535641 0.000000 0.390933 O\n0.723748 0.863311 0.846740 O\n0.276252 0.136689 0.153260 O\n0.723748 0.136689 0.653260 O\n0.276252 0.863311 0.153260 O\n0.276252 0.863311 0.346740 O\n0.723748 0.136689 0.846740 O\n0.276252 0.136689 0.346740 O\n0.723748 0.863311 0.653260 O\n0.774884 0.683228 0.789636 O\n0.225116 0.316772 0.210364 O\n0.774884 0.316772 0.710364 O\n0.225116 0.683228 0.210364 O\n0.225116 0.683228 0.289636 O\n0.774884 0.316772 0.789636 O\n0.225116 0.316772 0.289636 O\n0.774884 0.683228 0.710364 O\n0.704418 0.866403 0.941569 O\n0.295582 0.133597 0.058431 O\n0.704418 0.133597 0.558431 O\n0.295582 0.866403 0.058431 O\n0.295582 0.866403 0.441569 O\n0.704418 0.133597 0.941569 O\n0.295582 0.133597 0.441569 O\n0.704418 0.866403 0.558431 O\n0.735472 0.660622 0.895426 O\n0.264528 0.339378 0.104574 O\n0.735472 0.339378 0.604574 O\n0.264528 0.660622 0.104574 O\n0.264528 0.660622 0.395426 O\n0.735472 0.339378 0.895426 O\n0.264528 0.339378 0.395426 O\n0.735472 0.660622 0.604574 O\n0.788869 0.500000 0.840386 O\n0.211131 0.500000 0.159614 O\n0.788869 0.500000 0.659614 O\n0.211131 0.500000 0.340386 O\n0.739629 0.874002 0.448702 O\n0.260371 0.125998 0.551298 O\n0.739629 0.125998 0.051298 O\n0.260371 0.874002 0.551298 O\n0.260371 0.874002 0.948702 O\n0.739629 0.125998 0.448702 O\n0.260371 0.125998 0.948702 O\n0.739629 0.874002 0.051298 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.772299 0.726421 0.998790 O\n0.227701 0.273579 0.001210 O\n0.772299 0.273579 0.501210 O\n0.227701 0.726421 0.001210 O\n0.227701 0.726421 0.498790 O\n0.772299 0.273579 0.998790 O\n0.227701 0.273579 0.498790 O\n0.772299 0.726421 0.501210 O\n0.439952 0.661803 0.838666 O\n0.560048 0.338197 0.161334 O\n0.439952 0.338197 0.661334 O\n0.560048 0.661803 0.161334 O\n0.560048 0.661803 0.338666 O\n0.439952 0.338197 0.838666 O\n0.560048 0.338197 0.338666 O\n0.439952 0.661803 0.661334 O\n0.752461 0.500000 0.955658 O\n0.247539 0.500000 0.044342 O\n0.752461 0.500000 0.544342 O\n0.247539 0.500000 0.455658 O\n0.984484 0.500000 0.750000 O\n0.015516 0.500000 0.250000 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 3.5299070005546107,
"density_atomic": 0.06800967351125169,
"volume": 2646.682313071542,
"volume_molar": 8.854829686844008,
"formula_full": "K14 Nb28 P18 O120",
"formula_reduced": "K7Nb14(P3O20)3",
"formula_anonymous": "A7B9C14D60",
"energy": -1515.9035751400002,
"energy_per_atom": -8.421686528555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1433.46357514,
"band_gap": 0.0907999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0049603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.531000Z",
"spacegroup": 51
},
{
"id": "mp-683883",
"created_at": "2022-09-04T14:40:38.836327Z",
"structure_string": "Al32 P32 O128\n1.0\n14.189724 0.000000 0.000000\n0.000000 15.363851 0.000000\n0.000000 0.000000 17.651337\nAl P O\n32 32 128\ndirect\n0.077955 0.599441 0.426535 Al\n0.422045 0.099441 0.426535 Al\n0.077955 0.900559 0.926535 Al\n0.214285 0.339636 0.539475 Al\n0.922045 0.400559 0.573465 Al\n0.554613 0.097528 0.934078 Al\n0.785715 0.839636 0.960525 Al\n0.577955 0.900559 0.573465 Al\n0.785715 0.660364 0.460525 Al\n0.445387 0.902472 0.065922 Al\n0.922045 0.099441 0.073465 Al\n0.285715 0.660364 0.039475 Al\n0.054613 0.402472 0.065922 Al\n0.555365 0.226732 0.159904 Al\n0.944635 0.773268 0.659904 Al\n0.944635 0.726732 0.159904 Al\n0.214285 0.160364 0.039475 Al\n0.444635 0.773268 0.840096 Al\n0.445387 0.597528 0.565922 Al\n0.444635 0.726732 0.340096 Al\n0.714285 0.160364 0.460525 Al\n0.577955 0.599441 0.073465 Al\n0.554613 0.402472 0.434078 Al\n0.945387 0.902472 0.434078 Al\n0.055365 0.273268 0.840096 Al\n0.555365 0.273268 0.659904 Al\n0.945387 0.597528 0.934078 Al\n0.055365 0.226732 0.340096 Al\n0.422045 0.400559 0.926535 Al\n0.714285 0.339636 0.960525 Al\n0.054613 0.097528 0.565922 Al\n0.285715 0.839636 0.539475 Al\n0.059907 0.226714 0.157802 P\n0.059907 0.273286 0.657802 P\n0.080445 0.900396 0.575802 P\n0.919555 0.099604 0.424198 P\n0.919555 0.400396 0.924198 P\n0.947405 0.596337 0.571272 P\n0.052595 0.403663 0.428728 P\n0.440093 0.726714 0.157802 P\n0.552595 0.096337 0.571272 P\n0.559907 0.226714 0.342198 P\n0.052595 0.096337 0.928728 P\n0.215263 0.338707 0.955826 P\n0.580445 0.599604 0.424198 P\n0.715263 0.338707 0.544174 P\n0.715263 0.161293 0.044174 P\n0.784737 0.661293 0.044174 P\n0.284737 0.838707 0.955826 P\n0.447405 0.596337 0.928728 P\n0.080445 0.599604 0.075802 P\n0.447405 0.903663 0.428728 P\n0.284737 0.661293 0.455826 P\n0.947405 0.903663 0.071272 P\n0.215263 0.161293 0.455826 P\n0.940093 0.773286 0.842198 P\n0.552595 0.403663 0.071272 P\n0.580445 0.900396 0.924198 P\n0.784737 0.838707 0.544174 P\n0.419555 0.099604 0.075802 P\n0.440093 0.773286 0.657802 P\n0.559907 0.273286 0.842198 P\n0.419555 0.400396 0.575802 P\n0.940093 0.726714 0.342198 P\n0.950839 0.008513 0.396626 O\n0.470199 0.177711 0.366258 O\n0.146243 0.102293 0.973489 O\n0.646243 0.397707 0.026511 O\n0.346732 0.684420 0.387623 O\n0.454419 0.995328 0.393904 O\n0.549161 0.991487 0.896626 O\n0.045581 0.004672 0.893904 O\n0.646625 0.313100 0.881218 O\n0.031688 0.613541 0.518053 O\n0.031688 0.886459 0.018053 O\n0.841044 0.893930 0.487170 O\n0.470199 0.322289 0.866258 O\n0.299581 0.391383 0.927063 O\n0.073618 0.218612 0.243174 O\n0.346732 0.815580 0.887623 O\n0.549070 0.337118 0.135550 O\n0.049328 0.176283 0.637094 O\n0.549328 0.176283 0.862906 O\n0.950672 0.676283 0.862906 O\n0.153268 0.315580 0.887623 O\n0.353757 0.602293 0.973489 O\n0.450930 0.837118 0.364450 O\n0.950930 0.662882 0.635550 O\n0.538985 0.618241 0.503315 O\n0.653268 0.184420 0.112377 O\n0.549161 0.508513 0.396626 O\n0.961015 0.381759 0.003315 O\n0.747294 0.756170 0.504637 O\n0.538985 0.881759 0.003315 O\n0.968312 0.386459 0.481947 O\n0.450672 0.676283 0.637094 O\n0.700419 0.608617 0.072937 O\n0.158956 0.393930 0.012830 O\n0.426382 0.781388 0.743174 O\n0.049070 0.337118 0.364450 O\n0.341044 0.606070 0.512830 O\n0.461015 0.118241 0.996685 O\n0.799581 0.108617 0.072937 O\n0.453008 0.331081 0.632856 O\n0.073618 0.281388 0.743174 O\n0.954419 0.504672 0.606096 O\n0.200419 0.891383 0.927063 O\n0.970199 0.177711 0.133742 O\n0.953008 0.331081 0.867144 O\n0.247294 0.756170 0.995363 O\n0.653268 0.315580 0.612377 O\n0.954419 0.995328 0.106096 O\n0.950672 0.823717 0.362906 O\n0.450839 0.491487 0.603374 O\n0.752706 0.256170 0.504637 O\n0.200419 0.608617 0.427063 O\n0.450672 0.823717 0.137094 O\n0.188430 0.601101 0.069941 O\n0.752706 0.243830 0.004637 O\n0.045581 0.495328 0.393904 O\n0.841044 0.606070 0.987170 O\n0.953008 0.168919 0.367144 O\n0.700419 0.891383 0.572937 O\n0.252706 0.243830 0.495363 O\n0.573618 0.281388 0.756826 O\n0.046992 0.668919 0.132856 O\n0.153268 0.184420 0.387623 O\n0.049328 0.323717 0.137094 O\n0.029801 0.677711 0.366258 O\n0.573618 0.218612 0.256826 O\n0.146243 0.397707 0.473489 O\n0.646243 0.102293 0.526511 O\n0.454419 0.504672 0.893904 O\n0.453008 0.168919 0.132856 O\n0.049161 0.991487 0.603374 O\n0.252706 0.256170 0.995363 O\n0.426382 0.718612 0.243174 O\n0.688430 0.898899 0.930059 O\n0.811570 0.101101 0.430059 O\n0.529801 0.677711 0.133742 O\n0.450839 0.008513 0.103374 O\n0.158956 0.106070 0.512830 O\n0.546992 0.831081 0.867144 O\n0.853375 0.813100 0.881218 O\n0.646625 0.186900 0.381218 O\n0.146625 0.313100 0.618782 O\n0.658956 0.106070 0.987170 O\n0.950930 0.837118 0.135550 O\n0.049161 0.508513 0.103374 O\n0.468312 0.386459 0.018053 O\n0.961015 0.118241 0.503315 O\n0.926382 0.781388 0.756826 O\n0.311570 0.398899 0.569941 O\n0.468312 0.113541 0.518053 O\n0.531688 0.613541 0.981947 O\n0.545581 0.004672 0.606096 O\n0.549328 0.323717 0.362906 O\n0.853757 0.897707 0.026511 O\n0.311570 0.101101 0.069941 O\n0.747294 0.743830 0.004637 O\n0.549070 0.162882 0.635550 O\n0.038985 0.881759 0.496685 O\n0.038985 0.618241 0.996685 O\n0.658956 0.393930 0.487170 O\n0.146625 0.186900 0.118782 O\n0.299581 0.108617 0.427063 O\n0.529801 0.822289 0.633742 O\n0.853375 0.686900 0.381218 O\n0.188430 0.898899 0.569941 O\n0.799581 0.391383 0.572937 O\n0.341044 0.893930 0.012830 O\n0.353375 0.686900 0.118782 O\n0.531688 0.886459 0.481947 O\n0.846732 0.815580 0.612377 O\n0.545581 0.495328 0.106096 O\n0.688430 0.601101 0.430059 O\n0.811570 0.398899 0.930059 O\n0.450930 0.662882 0.864450 O\n0.046992 0.831081 0.632856 O\n0.461015 0.381759 0.496685 O\n0.950839 0.491487 0.896626 O\n0.853757 0.602293 0.526511 O\n0.353375 0.813100 0.618782 O\n0.926382 0.718612 0.256826 O\n0.353757 0.897707 0.473489 O\n0.029801 0.822289 0.866258 O\n0.546992 0.668919 0.367144 O\n0.247294 0.743830 0.495363 O\n0.846732 0.684420 0.112377 O\n0.970199 0.322289 0.633742 O\n0.049070 0.162882 0.864450 O\n0.968312 0.113541 0.981947 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6839902341061168,
"density_atomic": 0.04989414527344329,
"volume": 3848.1468907373815,
"volume_molar": 12.069834500612943,
"formula_full": "Al32 P32 O128",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1522.20779133,
"energy_per_atom": -7.92816557984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.27179133,
"band_gap": 5.5534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.603000Z",
"spacegroup": 61
}
]
}