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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10374",
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"results": [
{
"id": "mp-1194607",
"created_at": "2022-09-04T14:47:22.180721Z",
"structure_string": "Mo4 C8 O18\n1.0\n7.536591 0.420920 -3.507153\n-0.252038 7.301492 -1.828226\n-0.519918 -1.197357 11.906457\nMo C O\n4 8 18\ndirect\n0.027411 0.693907 0.508419 Mo\n0.972589 0.306093 0.491581 Mo\n0.608750 0.679641 0.113045 Mo\n0.391250 0.320359 0.886955 Mo\n0.283425 0.878347 0.388694 C\n0.716575 0.121653 0.611306 C\n0.186873 0.649526 0.988412 C\n0.813127 0.350474 0.011588 C\n0.576909 0.676699 0.776916 C\n0.423091 0.323301 0.223084 C\n0.784200 0.913200 0.303897 C\n0.215800 0.086800 0.696103 C\n0.842907 0.874966 0.415075 O\n0.157093 0.125034 0.584925 O\n0.321539 0.756120 0.075226 O\n0.678461 0.243880 0.924774 O\n0.839518 0.512135 0.094470 O\n0.160482 0.487865 0.905530 O\n0.239386 0.751116 0.406673 O\n0.760614 0.248884 0.593327 O\n0.672244 0.996942 0.630039 O\n0.327756 0.003058 0.369961 O\n0.678774 0.795258 0.868371 O\n0.321226 0.204742 0.131629 O\n0.526037 0.442888 0.313686 O\n0.473963 0.557112 0.686314 O\n0.179103 0.919071 0.687247 O\n0.820897 0.080929 0.312753 O\n0.904046 0.555661 0.566535 O\n0.095954 0.444339 0.433465 O\n",
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"volume": 625.9859614329953,
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"formula_full": "Mo4 C8 O18",
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"updated_at": "2021-11-28T01:38:01.047000Z",
"spacegroup": 2
},
{
"id": "mp-1218686",
"created_at": "2022-09-04T14:40:51.997865Z",
"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n3.893268 0.000000 3.893268\n0.000000 3.893268 3.893268\n-3.893268 -3.893268 7.786536\nSr Ti Mn O\n4 2 2 12\ndirect\n0.625000 0.625000 0.125000 Sr\n0.125000 0.125000 0.625000 Sr\n0.875000 0.875000 0.375000 Sr\n0.375000 0.375000 0.875000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.373730 0.373730 0.373730 O\n0.873730 0.873730 0.873730 O\n0.126270 0.126270 0.126270 O\n0.626270 0.626270 0.626270 O\n0.126270 0.621190 0.126270 O\n0.626270 0.121190 0.626270 O\n0.373730 0.878810 0.373730 O\n0.873730 0.378810 0.873730 O\n0.621190 0.126270 0.126270 O\n0.121190 0.626270 0.626270 O\n0.878810 0.373730 0.373730 O\n0.378810 0.873730 0.873730 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ti",
"density": 5.262546270601034,
"density_atomic": 0.08472802902503086,
"volume": 236.04939510739095,
"volume_molar": 7.1076134182478174,
"formula_full": "Sr4 Ti2 Mn2 O12",
"formula_reduced": "Sr2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -160.81819423000002,
"energy_per_atom": -8.040909711500001,
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"energy_uncorrected": -149.23819423,
"band_gap": 0.9951999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.517000Z",
"spacegroup": 225
},
{
"id": "mp-1206645",
"created_at": "2022-09-04T14:45:54.401707Z",
"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n-5.507377 0.000000 0.000000\n2.753689 -8.261066 -3.895863\n2.753689 -2.753689 3.895863\nSr Ti Mn O\n4 2 2 12\ndirect\n0.375000 0.125000 0.625000 Sr\n0.875000 0.625000 0.125000 Sr\n0.125000 0.375000 0.875000 Sr\n0.625000 0.875000 0.375000 Sr\n0.750000 0.250000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.623710 0.376290 0.871131 O\n0.123710 0.876290 0.371131 O\n0.876290 0.123710 0.628869 O\n0.376290 0.623710 0.128869 O\n0.132360 0.372727 0.372727 O\n0.632360 0.872727 0.872727 O\n0.367640 0.127273 0.127273 O\n0.867640 0.627273 0.627273 O\n0.634362 0.379816 0.379816 O\n0.134362 0.879816 0.879816 O\n0.865638 0.120184 0.120184 O\n0.365638 0.620184 0.620184 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"chemical_system": "Mn-O-Sr-Ti",
"density": 5.256243726183258,
"density_atomic": 0.08462655682148101,
"volume": 236.33243217244234,
"volume_molar": 7.116135863478002,
"formula_full": "Sr4 Ti2 Mn2 O12",
"formula_reduced": "Sr2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -160.81870654000002,
"energy_per_atom": -8.040935327000001,
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"band_gap": 0.9884,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.948000Z",
"spacegroup": 87
},
{
"id": "mp-1105395",
"created_at": "2022-09-04T14:42:51.239117Z",
"structure_string": "Ca4 Sc2 Os2 O12\n1.0\n5.667346 0.000000 0.000000\n0.000000 5.508824 0.000000\n0.000000 5.482728 7.883405\nCa Sc Os O\n4 2 2 12\ndirect\n0.947833 0.238457 0.749818 Ca\n0.552167 0.238457 0.249818 Ca\n0.052167 0.761543 0.250182 Ca\n0.447833 0.761543 0.750182 Ca\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.530061 0.335602 0.757681 O\n0.969939 0.335602 0.257681 O\n0.469939 0.664398 0.242319 O\n0.030061 0.664398 0.742319 O\n0.696269 0.756683 0.951931 O\n0.803731 0.756683 0.451931 O\n0.303731 0.243317 0.048069 O\n0.196269 0.243317 0.548069 O\n0.789823 0.141686 0.050145 O\n0.710177 0.141686 0.550145 O\n0.210177 0.858314 0.949855 O\n0.289823 0.858314 0.449855 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sc",
"Os",
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],
"chemical_system": "Ca-O-Os-Sc",
"density": 5.55041927876213,
"density_atomic": 0.08126013359357181,
"volume": 246.12314939120557,
"volume_molar": 7.410941249641741,
"formula_full": "Ca4 Sc2 Os2 O12",
"formula_reduced": "Ca2ScOsO6",
"formula_anonymous": "ABC2D6",
"energy": -160.82080243,
"energy_per_atom": -8.0410401215,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.465000Z",
"spacegroup": 14
},
{
"id": "mp-759204",
"created_at": "2022-09-04T14:47:11.062033Z",
"structure_string": "Fe6 C6 O21\n1.0\n4.279844 7.378624 0.000000\n-4.279844 7.378624 0.000000\n0.000000 0.099039 8.383166\nFe C O\n6 6 21\ndirect\n0.668208 0.666252 0.821952 Fe\n0.333748 0.331792 0.178048 Fe\n0.666274 0.666451 0.255980 Fe\n0.333549 0.333726 0.744020 Fe\n0.999556 0.002265 0.284935 Fe\n0.997735 0.000444 0.715065 Fe\n0.001755 0.339144 0.273863 C\n0.660856 0.998245 0.726137 C\n0.663535 0.000067 0.268014 C\n0.999933 0.336465 0.731986 C\n0.332915 0.664347 0.265736 C\n0.335653 0.667085 0.734264 C\n0.999697 0.000303 0.500000 O\n0.932109 0.240635 0.787248 O\n0.759365 0.067891 0.212752 O\n0.837360 0.424961 0.328873 O\n0.575039 0.162640 0.671127 O\n0.905297 0.510491 0.732119 O\n0.489509 0.094703 0.267881 O\n0.669462 0.669737 0.038315 O\n0.330263 0.330538 0.961685 O\n0.163874 0.259281 0.676211 O\n0.740719 0.836126 0.323789 O\n0.509956 0.586289 0.736036 O\n0.413711 0.490044 0.263964 O\n0.821807 0.932220 0.783451 O\n0.067780 0.178193 0.216549 O\n0.583249 0.901323 0.723908 O\n0.098677 0.416751 0.276092 O\n0.419062 0.743254 0.318041 O\n0.256746 0.580938 0.681959 O\n0.241075 0.831006 0.784384 O\n0.168994 0.758925 0.215616 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"C",
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],
"chemical_system": "C-Fe-O",
"density": 2.3305992445990564,
"density_atomic": 0.06232647408744275,
"volume": 529.4700283173678,
"volume_molar": 9.662251632510227,
"formula_full": "Fe6 C6 O21",
"formula_reduced": "Fe2C2O7",
"formula_anonymous": "A2B2C7",
"energy": -265.3543931,
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"updated_at": "2021-11-28T01:37:59.794000Z",
"spacegroup": 5
},
{
"id": "mp-671510",
"created_at": "2022-09-04T14:42:05.528836Z",
"structure_string": "Sc12 Re8 Si12\n1.0\n2.649890 9.756499 0.000000\n-2.649890 9.756499 0.000000\n0.000000 8.607044 10.784340\nSc Re Si\n12 8 12\ndirect\n0.356289 0.887563 0.789831 Sc\n0.650868 0.678935 0.387320 Sc\n0.112437 0.643711 0.210169 Sc\n0.904469 0.961518 0.386790 Sc\n0.125249 0.689951 0.919568 Sc\n0.321065 0.349132 0.612680 Sc\n0.162023 0.118628 0.259298 Sc\n0.883542 0.436942 0.889328 Sc\n0.881372 0.837977 0.740702 Sc\n0.310049 0.874751 0.080432 Sc\n0.563058 0.116458 0.110672 Sc\n0.038482 0.095531 0.613210 Sc\n0.523367 0.555306 0.318282 Re\n0.444694 0.476633 0.681718 Re\n0.685661 0.274954 0.163902 Re\n0.670204 0.808536 0.045239 Re\n0.422185 0.049740 0.533849 Re\n0.725046 0.314339 0.836098 Re\n0.950260 0.577815 0.466151 Re\n0.191464 0.329796 0.954761 Re\n0.466772 0.533228 0.000000 Si\n0.984850 0.359938 0.680885 Si\n0.970703 0.029297 0.000000 Si\n0.208897 0.231544 0.370530 Si\n0.609044 0.151814 0.878640 Si\n0.848186 0.390956 0.121360 Si\n0.768456 0.791103 0.629470 Si\n0.576786 0.633072 0.632844 Si\n0.734256 0.265744 0.500000 Si\n0.237074 0.762926 0.500000 Si\n0.366928 0.423214 0.367156 Si\n0.640062 0.015150 0.319115 Si\n",
"nsites": 32,
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"density": 7.046062528946254,
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"volume": 557.6290850274644,
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"formula_full": "Sc12 Re8 Si12",
"formula_reduced": "Sc3Re2Si3",
"formula_anonymous": "A2B3C3",
"energy": -257.31408282,
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{
"id": "mp-6668",
"created_at": "2022-09-04T14:47:36.385593Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.442316 0.000000 0.000000\n0.000000 7.340006 0.000000\n0.000000 0.000000 7.495968\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.280837 0.833194 Ti\n0.250000 0.719163 0.166806 Ti\n0.250000 0.780837 0.666806 Ti\n0.750000 0.219163 0.333194 Ti\n0.250000 0.374482 0.873793 P\n0.750000 0.625518 0.126207 P\n0.750000 0.874482 0.626207 P\n0.250000 0.125518 0.373793 P\n0.943387 0.749817 0.628552 O\n0.556613 0.750183 0.128552 O\n0.056613 0.249817 0.871448 O\n0.443387 0.250183 0.371448 O\n0.056613 0.250183 0.371448 O\n0.556613 0.749817 0.628552 O\n0.943387 0.750183 0.128552 O\n0.443387 0.249817 0.871448 O\n0.750000 0.152330 0.111920 O\n0.250000 0.847670 0.888080 O\n0.250000 0.652330 0.388080 O\n0.750000 0.347670 0.611920 O\n0.750000 0.001287 0.793061 O\n0.250000 0.998713 0.206939 O\n0.250000 0.501287 0.706939 O\n0.750000 0.498713 0.293061 O\n0.250000 0.487948 0.047492 O\n0.750000 0.512052 0.952508 O\n0.750000 0.987948 0.452508 O\n0.250000 0.012052 0.547492 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.106503295159198,
"density_atomic": 0.090278392216815,
"volume": 354.4591259794254,
"volume_molar": 6.670633594733352,
"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
"formula_anonymous": "ABCD5",
"energy": -257.31710922,
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"updated_at": "2021-11-28T01:38:13.760000Z",
"spacegroup": 62
},
{
"id": "mp-13939",
"created_at": "2022-09-04T14:40:42.036539Z",
"structure_string": "Sr2 Er1 Re1 O6\n1.0\n0.000000 4.158023 4.158023\n4.158023 0.000000 4.158023\n4.158023 4.158023 0.000000\nSr Er Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Re\n0.762739 0.237261 0.762739 O\n0.237261 0.762739 0.237261 O\n0.762739 0.762739 0.237261 O\n0.237261 0.237261 0.762739 O\n0.762739 0.237261 0.237261 O\n0.237261 0.762739 0.762739 O\n",
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],
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"volume": 143.77741051422953,
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"formula_full": "Sr2 Er1 Re1 O6",
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"energy": -80.41203307,
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{
"id": "mp-1247663",
"created_at": "2022-09-04T14:46:00.157885Z",
"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8813204095470413,
"density_atomic": 0.08141946553478661,
"volume": 1866.8754333084848,
"volume_molar": 7.396438579453742,
"formula_full": "Ca32 Ti12 Mn20 O88",
"formula_reduced": "Ca8Ti3Mn5O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1222.26313622,
"energy_per_atom": -8.04120484355263,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1128.44713622,
"band_gap": 0.1391999999999997,
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"is_magnetic": true,
"total_magnetization": 75.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.764000Z",
"spacegroup": 1
},
{
"id": "mp-19287",
"created_at": "2022-09-04T14:48:05.416751Z",
"structure_string": "Na4 V4 Si8 O24\n1.0\n5.239461 -0.105861 1.226770\n1.467410 6.418693 0.584843\n-5.379347 0.298421 11.990691\nNa V Si O\n4 4 8 24\ndirect\n0.100154 0.299088 0.350413 Na\n0.600405 0.298986 0.850464 Na\n0.399824 0.700870 0.149573 Na\n0.899573 0.700981 0.649522 Na\n0.297197 0.905686 0.547177 V\n0.202832 0.094282 0.952827 V\n0.797408 0.905377 0.047240 V\n0.702635 0.094716 0.452776 V\n0.447874 0.201668 0.190933 Si\n0.947936 0.201763 0.690930 Si\n0.857919 0.381792 0.100922 Si\n0.357860 0.381986 0.600859 Si\n0.642059 0.618295 0.399069 Si\n0.142130 0.617988 0.899145 Si\n0.052118 0.798324 0.309064 Si\n0.552066 0.798209 0.809077 Si\n0.050000 0.963420 0.401705 O\n0.550114 0.963336 0.901830 O\n0.450008 0.036550 0.098297 O\n0.949887 0.036640 0.598176 O\n0.629884 0.803635 0.481613 O\n0.130196 0.803381 0.981788 O\n0.870117 0.196432 0.018386 O\n0.369804 0.196624 0.518207 O\n0.747225 0.617670 0.053898 O\n0.247324 0.617884 0.553807 O\n0.752803 0.382412 0.446102 O\n0.252673 0.382082 0.946189 O\n0.998197 0.892462 0.191126 O\n0.497607 0.892440 0.691144 O\n0.501803 0.107573 0.308881 O\n0.002400 0.107544 0.808862 O\n0.153131 0.358106 0.172323 O\n0.652978 0.357926 0.672384 O\n0.840390 0.655262 0.320936 O\n0.340394 0.655188 0.821054 O\n0.659615 0.344731 0.179054 O\n0.159593 0.344788 0.678947 O\n0.346849 0.641868 0.327679 O\n0.847018 0.642034 0.827617 O\n",
"nsites": 40,
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"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Na-O-Si-V",
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"density_atomic": 0.08939952337492811,
"volume": 447.4296784810142,
"volume_molar": 6.736211260035526,
"formula_full": "Na4 V4 Si8 O24",
"formula_reduced": "NaV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -321.64912067,
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"energy_uncorrected": -298.36112067,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.201000Z",
"spacegroup": 15
},
{
"id": "mp-1194116",
"created_at": "2022-09-04T14:46:28.718185Z",
"structure_string": "Ce4 Mo4 Br4 O16\n1.0\n6.004455 0.000000 0.000000\n0.000000 7.562611 0.000000\n0.000000 0.040170 10.151799\nCe Mo Br O\n4 4 4 16\ndirect\n0.200441 0.622699 0.773373 Ce\n0.299559 0.122699 0.773373 Ce\n0.799559 0.377301 0.226627 Ce\n0.700441 0.877301 0.226627 Ce\n0.748828 0.375801 0.643855 Mo\n0.751172 0.875801 0.643855 Mo\n0.251172 0.624199 0.356145 Mo\n0.248828 0.124199 0.356145 Mo\n0.241781 0.378739 0.014033 Br\n0.258219 0.878739 0.014033 Br\n0.758219 0.621261 0.985967 Br\n0.741781 0.121261 0.985967 Br\n0.739775 0.376863 0.471017 O\n0.760225 0.876863 0.471017 O\n0.851251 0.625266 0.675106 O\n0.648749 0.125266 0.675106 O\n0.032726 0.333048 0.730269 O\n0.467274 0.833048 0.730269 O\n0.034728 0.916766 0.735083 O\n0.465272 0.416766 0.735083 O\n0.260225 0.623137 0.528983 O\n0.239775 0.123137 0.528983 O\n0.148749 0.374734 0.324894 O\n0.351251 0.874734 0.324894 O\n0.967274 0.666952 0.269731 O\n0.532726 0.166952 0.269731 O\n0.965272 0.083234 0.264917 O\n0.534728 0.583234 0.264917 O\n",
"nsites": 28,
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"elements": [
"Ce",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Ce-Mo-O",
"density": 5.474643675188072,
"density_atomic": 0.06073928349887931,
"volume": 460.986669368871,
"volume_molar": 9.914737897939004,
"formula_full": "Ce4 Mo4 Br4 O16",
"formula_reduced": "CeMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -225.15447174,
"energy_per_atom": -8.041231133571427,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -199.21847174,
"band_gap": 0.286,
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"is_magnetic": true,
"total_magnetization": 4.003422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.236000Z",
"spacegroup": 14
},
{
"id": "mp-1209373",
"created_at": "2022-09-04T14:48:05.870901Z",
"structure_string": "Rb3 Gd1 V2 O8\n1.0\n-3.068671 -5.315093 0.000000\n-3.068671 5.315093 0.000000\n0.000000 0.000000 -7.909223\nRb Gd V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.309547 Rb\n0.333333 0.666667 0.690453 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.748186 V\n0.333333 0.666667 0.251814 V\n0.666667 0.333333 0.960912 O\n0.333333 0.666667 0.039088 O\n0.823165 0.646329 0.671508 O\n0.176835 0.353671 0.328492 O\n0.823165 0.176835 0.671508 O\n0.176835 0.823165 0.328492 O\n0.353671 0.176835 0.671508 O\n0.646329 0.823165 0.328492 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Gd",
"V",
"O"
],
"chemical_system": "Gd-O-Rb-V",
"density": 4.1418461371278115,
"density_atomic": 0.054262902759914036,
"volume": 258.00315294489377,
"volume_molar": 11.098080739699705,
"formula_full": "Rb3 Gd1 V2 O8",
"formula_reduced": "Rb3GdV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -112.57758305,
"energy_per_atom": -8.041255932142857,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -103.68158305,
"band_gap": 3.2957,
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"is_magnetic": true,
"total_magnetization": 7.0027207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.198000Z",
"spacegroup": 164
}
]
}