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_above_hull&page=10244",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10242",
"results": [
{
"id": "mp-683963",
"created_at": "2022-09-04T14:40:54.352127Z",
"structure_string": "Gd24 Ru8 O56\n1.0\n7.440500 0.000000 0.000000\n0.000000 10.666097 0.000000\n0.000000 0.000000 14.783660\nGd Ru O\n24 8 56\ndirect\n0.250002 0.729435 0.471947 Gd\n0.743109 0.717366 0.272833 Gd\n0.249998 0.729435 0.971947 Gd\n0.243109 0.217366 0.227167 Gd\n0.256891 0.217366 0.727167 Gd\n0.750002 0.229435 0.028053 Gd\n0.755308 0.269506 0.777459 Gd\n0.756891 0.717366 0.772833 Gd\n0.763596 0.779841 0.021555 Gd\n0.003625 0.007243 0.388650 Gd\n0.255308 0.769506 0.722541 Gd\n0.503625 0.507243 0.111350 Gd\n0.004151 0.490683 0.138368 Gd\n0.244692 0.769506 0.222541 Gd\n0.504151 0.990683 0.361632 Gd\n0.996375 0.507243 0.611350 Gd\n0.263596 0.279841 0.478445 Gd\n0.744692 0.269506 0.277459 Gd\n0.736404 0.779841 0.521555 Gd\n0.995849 0.990683 0.861632 Gd\n0.495849 0.490683 0.638368 Gd\n0.749998 0.229435 0.528053 Gd\n0.236404 0.279841 0.978445 Gd\n0.496375 0.007243 0.888650 Gd\n0.497483 0.499757 0.373024 Ru\n0.997483 0.999757 0.126976 Ru\n0.998449 0.498166 0.375588 Ru\n0.002517 0.499757 0.873024 Ru\n0.498449 0.998166 0.124412 Ru\n0.001551 0.998166 0.624412 Ru\n0.502517 0.999757 0.626976 Ru\n0.501551 0.498166 0.875588 Ru\n0.957320 0.626744 0.468931 O\n0.266539 0.633842 0.605740 O\n0.733461 0.133842 0.394260 O\n0.265042 0.368590 0.118733 O\n0.233461 0.633842 0.105740 O\n0.037149 0.368062 0.279859 O\n0.958924 0.105645 0.237289 O\n0.542680 0.626744 0.968931 O\n0.042680 0.126744 0.531069 O\n0.541076 0.105645 0.737289 O\n0.465838 0.871273 0.029506 O\n0.234958 0.368590 0.618733 O\n0.458924 0.605645 0.262711 O\n0.462851 0.368062 0.779859 O\n0.537149 0.868062 0.220141 O\n0.959886 0.396275 0.984655 O\n0.964684 0.123890 0.719854 O\n0.741342 0.630073 0.631384 O\n0.034162 0.871273 0.529506 O\n0.457320 0.126744 0.031069 O\n0.241342 0.130073 0.868616 O\n0.955950 0.656104 0.938102 O\n0.750994 0.490958 0.830703 O\n0.250994 0.990958 0.669297 O\n0.762421 0.366036 0.643890 O\n0.950895 0.848627 0.194188 O\n0.041076 0.605645 0.762711 O\n0.534162 0.371273 0.970494 O\n0.540114 0.396275 0.484655 O\n0.251149 0.507376 0.918984 O\n0.965838 0.371273 0.470494 O\n0.748851 0.007376 0.081016 O\n0.049105 0.348627 0.805812 O\n0.249006 0.990958 0.169297 O\n0.035316 0.623890 0.280146 O\n0.544050 0.656104 0.438102 O\n0.758658 0.630073 0.131384 O\n0.734958 0.868590 0.881267 O\n0.459886 0.896275 0.515345 O\n0.262421 0.866035 0.856110 O\n0.044050 0.156104 0.061898 O\n0.455950 0.156104 0.561898 O\n0.258658 0.130073 0.368616 O\n0.749006 0.490958 0.330703 O\n0.962851 0.868062 0.720141 O\n0.248851 0.507376 0.418984 O\n0.535316 0.123890 0.219854 O\n0.549105 0.848627 0.694188 O\n0.040114 0.896275 0.015345 O\n0.766539 0.133842 0.894260 O\n0.237579 0.866035 0.356110 O\n0.464684 0.623890 0.780146 O\n0.737579 0.366036 0.143890 O\n0.751149 0.007376 0.581016 O\n0.450895 0.348627 0.305812 O\n0.765042 0.868590 0.381267 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Gd",
"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 7.753954358907234,
"density_atomic": 0.0750054906345634,
"volume": 1173.2474416939363,
"volume_molar": 8.028933227489519,
"formula_full": "Gd24 Ru8 O56",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -963.45091227,
"energy_per_atom": -10.94830582125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -924.97891227,
"band_gap": 0.1542000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 159.947211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.217000Z",
"spacegroup": 33
},
{
"id": "mp-757442",
"created_at": "2022-09-04T14:40:53.889669Z",
"structure_string": "Ca12 In8 O24\n1.0\n3.262277 0.000000 0.000000\n0.000000 11.049781 0.000000\n0.000000 0.000000 16.758389\nCa In O\n12 8 24\ndirect\n0.000000 0.842317 0.857066 Ca\n0.500000 0.868319 0.648386 Ca\n0.500000 0.885235 0.046774 Ca\n0.500000 0.114765 0.546774 Ca\n0.500000 0.131681 0.148386 Ca\n0.000000 0.157683 0.357066 Ca\n0.000000 0.344948 0.642265 Ca\n0.500000 0.368163 0.851619 Ca\n0.000000 0.381707 0.045874 Ca\n0.000000 0.618293 0.545874 Ca\n0.500000 0.631837 0.351619 Ca\n0.000000 0.655052 0.142265 Ca\n0.000000 0.880873 0.454263 In\n0.500000 0.904327 0.272902 In\n0.500000 0.095673 0.772902 In\n0.000000 0.119127 0.954263 In\n0.500000 0.387514 0.457826 In\n0.500000 0.401875 0.232377 In\n0.500000 0.598125 0.732377 In\n0.500000 0.612486 0.957826 In\n0.000000 0.743948 0.996715 O\n0.500000 0.754082 0.492934 O\n0.500000 0.794540 0.169108 O\n0.000000 0.794838 0.334882 O\n0.000000 0.965681 0.744959 O\n0.500000 0.991924 0.907159 O\n0.000000 0.968326 0.568885 O\n0.000000 0.031674 0.068885 O\n0.500000 0.008076 0.407159 O\n0.000000 0.034319 0.244959 O\n0.000000 0.205162 0.834882 O\n0.500000 0.205460 0.669108 O\n0.500000 0.245918 0.992934 O\n0.000000 0.256052 0.496715 O\n0.500000 0.298350 0.339877 O\n0.000000 0.294327 0.173379 O\n0.000000 0.466713 0.754461 O\n0.500000 0.474803 0.582113 O\n0.000000 0.482746 0.926168 O\n0.000000 0.517254 0.426168 O\n0.500000 0.525197 0.082113 O\n0.000000 0.533287 0.254461 O\n0.000000 0.705673 0.673379 O\n0.500000 0.701650 0.839877 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"In",
"O"
],
"chemical_system": "Ca-In-O",
"density": 4.902381022057135,
"density_atomic": 0.0728359693455293,
"volume": 604.0971294178395,
"volume_molar": 8.26808624105947,
"formula_full": "Ca12 In8 O24",
"formula_reduced": "Ca3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -283.32159266,
"energy_per_atom": -6.439127105909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.83359266,
"band_gap": 1.9618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.528000Z",
"spacegroup": 26
},
{
"id": "mp-1517333",
"created_at": "2022-09-04T14:40:53.899337Z",
"structure_string": "Na1 Sr1 Y1 Se1 O6\n1.0\n0.000000 -4.027568 -4.027568\n4.027568 0.000000 -4.027568\n4.027568 -4.027568 0.000000\nNa Sr Y Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n0.774018 0.225982 0.225982 O\n0.225982 0.774018 0.774018 O\n0.774018 0.225982 0.774018 O\n0.225982 0.774018 0.225982 O\n0.774018 0.774018 0.225982 O\n0.225982 0.225982 0.774018 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Y",
"Se",
"O"
],
"chemical_system": "Na-O-Se-Sr-Y",
"density": 4.75893561884305,
"density_atomic": 0.07653169983022312,
"volume": 130.66480977403955,
"volume_molar": 7.8688187683789,
"formula_full": "Na1 Sr1 Y1 Se1 O6",
"formula_reduced": "NaSrYSeO6",
"formula_anonymous": "ABCDE6",
"energy": -66.92188525,
"energy_per_atom": -6.692188525000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.79988525,
"band_gap": 2.0769999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.112000Z",
"spacegroup": 216
},
{
"id": "mp-2613",
"created_at": "2022-09-04T14:40:53.905208Z",
"structure_string": "La1 Cu5\n1.0\n2.580075 -4.468822 0.000000\n2.580075 4.468822 0.000000\n0.000000 0.000000 4.137562\nLa Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.333333 0.666667 0.000000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Cu"
],
"chemical_system": "Cu-La",
"density": 7.94728601783334,
"density_atomic": 0.06288562087729828,
"volume": 95.41131845874804,
"volume_molar": 9.576339830929449,
"formula_full": "La1 Cu5",
"formula_reduced": "LaCu5",
"formula_anonymous": "AB5",
"energy": -26.32675074,
"energy_per_atom": -4.3877917900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.32675074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.323000Z",
"spacegroup": 191
},
{
"id": "mp-540956",
"created_at": "2022-09-04T14:40:54.577076Z",
"structure_string": "Y2 H36 C6 S6 O36 F18\n1.0\n6.891270 -11.936031 0.000000\n6.891270 11.936031 0.000000\n0.000000 0.000000 7.547929\nY H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.356848 0.450780 0.144566 H\n0.906068 0.356848 0.644566 H\n0.450780 0.093932 0.644566 H\n0.549220 0.906068 0.144566 H\n0.093932 0.643152 0.144566 H\n0.643152 0.549220 0.644566 H\n0.643152 0.549220 0.855434 H\n0.093932 0.643152 0.355434 H\n0.549220 0.906068 0.355434 H\n0.450780 0.093932 0.855434 H\n0.906068 0.356848 0.855434 H\n0.356848 0.450780 0.355434 H\n0.233200 0.510855 0.565863 H\n0.722345 0.233200 0.065863 H\n0.510855 0.277655 0.065863 H\n0.489145 0.722345 0.565863 H\n0.277655 0.766800 0.565863 H\n0.766800 0.489145 0.065863 H\n0.766800 0.489145 0.434137 H\n0.277655 0.766800 0.934137 H\n0.489145 0.722345 0.934137 H\n0.510855 0.277655 0.434137 H\n0.722345 0.233200 0.434137 H\n0.233200 0.510855 0.934137 H\n0.130399 0.490543 0.445801 H\n0.639856 0.130399 0.945801 H\n0.490543 0.360144 0.945801 H\n0.509457 0.639856 0.445801 H\n0.360144 0.869601 0.445801 H\n0.869601 0.509457 0.945801 H\n0.869601 0.509457 0.554199 H\n0.360144 0.869601 0.054199 H\n0.509457 0.639856 0.054199 H\n0.490543 0.360144 0.554199 H\n0.639856 0.130399 0.554199 H\n0.130399 0.490543 0.054199 H\n0.201516 0.234976 0.750000 C\n0.966540 0.201516 0.250000 C\n0.234976 0.033460 0.250000 C\n0.765024 0.966540 0.750000 C\n0.033460 0.798484 0.750000 C\n0.798484 0.765024 0.250000 C\n0.317100 0.384289 0.750000 S\n0.932812 0.317100 0.250000 S\n0.384289 0.067188 0.250000 S\n0.615711 0.932812 0.750000 S\n0.067188 0.682900 0.750000 S\n0.682900 0.615711 0.250000 S\n0.351290 0.489323 0.250000 O\n0.861967 0.351290 0.750000 O\n0.489323 0.138033 0.750000 O\n0.510677 0.861967 0.250000 O\n0.138033 0.648710 0.250000 O\n0.648710 0.510677 0.750000 O\n0.209736 0.544203 0.471132 O\n0.665532 0.209736 0.971132 O\n0.544203 0.334468 0.971132 O\n0.455797 0.665532 0.471132 O\n0.334468 0.790264 0.471132 O\n0.790264 0.455797 0.971132 O\n0.790264 0.455797 0.528868 O\n0.334468 0.790264 0.028868 O\n0.455797 0.665532 0.028868 O\n0.544203 0.334468 0.528868 O\n0.665532 0.209736 0.528868 O\n0.209736 0.544203 0.028868 O\n0.257610 0.447852 0.750000 O\n0.809758 0.257610 0.250000 O\n0.447852 0.190242 0.250000 O\n0.552148 0.809758 0.750000 O\n0.190242 0.742390 0.750000 O\n0.742390 0.552148 0.250000 O\n0.378761 0.395748 0.586114 O\n0.983013 0.378761 0.086114 O\n0.395748 0.016987 0.086114 O\n0.604252 0.983013 0.586114 O\n0.016987 0.621239 0.586114 O\n0.621239 0.604252 0.086114 O\n0.621239 0.604252 0.413886 O\n0.016987 0.621239 0.913886 O\n0.604252 0.983013 0.913886 O\n0.395748 0.016987 0.413886 O\n0.983013 0.378761 0.413886 O\n0.378761 0.395748 0.913886 O\n0.245033 0.166171 0.750000 F\n0.078863 0.245033 0.250000 F\n0.166171 0.921137 0.250000 F\n0.833829 0.078863 0.750000 F\n0.921137 0.754967 0.750000 F\n0.754967 0.833829 0.250000 F\n0.136884 0.213983 0.604505 F\n0.922901 0.136884 0.104505 F\n0.213983 0.077099 0.104505 F\n0.786017 0.922901 0.604505 F\n0.077099 0.863116 0.604505 F\n0.863116 0.786017 0.104505 F\n0.863116 0.786017 0.395495 F\n0.077099 0.863116 0.895495 F\n0.786017 0.922901 0.895495 F\n0.213983 0.077099 0.395495 F\n0.922901 0.136884 0.395495 F\n0.136884 0.213983 0.895495 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Y",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Y",
"density": 1.8675552813711656,
"density_atomic": 0.08375607813140784,
"volume": 1241.7009286995358,
"volume_molar": 7.190094013895507,
"formula_full": "Y2 H36 C6 S6 O36 F18",
"formula_reduced": "YH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -600.58192275,
"energy_per_atom": -5.7748261802884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.53392275,
"band_gap": 5.9427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.166000Z",
"spacegroup": 176
},
{
"id": "mp-1200643",
"created_at": "2022-09-04T14:40:54.608434Z",
"structure_string": "K8 H8 C8 S16 N8\n1.0\n6.744359 0.000000 0.000000\n0.000000 10.970554 0.000000\n0.000000 0.000000 13.080544\nK H C S N\n8 8 8 16 8\ndirect\n0.794491 0.554539 0.141346 K\n0.705509 0.054539 0.358654 K\n0.705509 0.445461 0.641346 K\n0.794491 0.945461 0.858654 K\n0.205509 0.445461 0.858654 K\n0.294491 0.945461 0.641346 K\n0.294491 0.554539 0.358654 K\n0.205509 0.054539 0.141346 K\n0.481877 0.626131 0.975722 H\n0.018123 0.126131 0.524278 H\n0.018123 0.373869 0.475722 H\n0.481877 0.873869 0.024278 H\n0.518123 0.373869 0.024278 H\n0.981877 0.873869 0.475722 H\n0.981877 0.626131 0.524278 H\n0.518123 0.126131 0.975722 H\n0.285601 0.653621 0.095924 C\n0.214399 0.153621 0.404076 C\n0.214399 0.346379 0.595924 C\n0.285601 0.846379 0.904076 C\n0.714399 0.346379 0.904076 C\n0.785601 0.846379 0.595924 C\n0.785601 0.653621 0.404076 C\n0.714399 0.153621 0.095924 C\n0.284917 0.498151 0.116988 S\n0.215083 0.998151 0.383012 S\n0.215083 0.501849 0.616988 S\n0.284917 0.001849 0.883012 S\n0.715083 0.501849 0.883012 S\n0.784917 0.001849 0.616988 S\n0.784917 0.498151 0.383012 S\n0.715083 0.998151 0.116988 S\n0.148532 0.752731 0.164652 S\n0.351468 0.252731 0.335348 S\n0.351468 0.247269 0.664652 S\n0.148532 0.747269 0.835348 S\n0.851468 0.247269 0.835348 S\n0.648532 0.747269 0.664652 S\n0.648532 0.752731 0.335348 S\n0.851468 0.252731 0.164652 S\n0.410515 0.691378 0.019111 N\n0.089485 0.191378 0.480889 N\n0.089485 0.308622 0.519111 N\n0.410515 0.808622 0.980889 N\n0.589485 0.308622 0.980889 N\n0.910515 0.808622 0.519111 N\n0.910515 0.691378 0.480889 N\n0.589485 0.191378 0.019111 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-K-N-S",
"density": 1.7878616471473663,
"density_atomic": 0.04959594757849833,
"volume": 967.821008440814,
"volume_molar": 12.14240488190777,
"formula_full": "K8 H8 C8 S16 N8",
"formula_reduced": "KHCS2N",
"formula_anonymous": "ABCDE2",
"energy": -267.23441158,
"energy_per_atom": -5.567383574583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.29841158,
"band_gap": 2.6169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.066000Z",
"spacegroup": 60
},
{
"id": "mp-1113307",
"created_at": "2022-09-04T14:40:54.682026Z",
"structure_string": "Rb2 Ce1 Cu1 F6\n1.0\n0.000000 4.565483 4.565483\n4.565483 0.000000 4.565483\n4.565483 4.565483 0.000000\nRb Ce Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.751419 0.248581 0.248581 F\n0.248581 0.248581 0.751419 F\n0.248581 0.751419 0.751419 F\n0.248581 0.751419 0.248581 F\n0.751419 0.248581 0.751419 F\n0.751419 0.751419 0.248581 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"Cu",
"F"
],
"chemical_system": "Ce-Cu-F-Rb",
"density": 4.262866432120754,
"density_atomic": 0.05254238887440512,
"volume": 190.3225227140611,
"volume_molar": 11.461490215823734,
"formula_full": "Rb2 Ce1 Cu1 F6",
"formula_reduced": "Rb2CeCuF6",
"formula_anonymous": "ABC2D6",
"energy": -54.34584613,
"energy_per_atom": -5.434584613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.57384612999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9967537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.009000Z",
"spacegroup": 225
},
{
"id": "mp-1217801",
"created_at": "2022-09-04T14:40:54.693021Z",
"structure_string": "Sr1 Ti1 Nb2 Bi2 Pb1 O12\n1.0\n-2.792581 -2.792581 0.000000\n-2.792581 2.792581 0.000000\n-2.792581 0.000000 -16.516090\nSr Ti Nb Bi Pb O\n1 1 2 2 1 12\ndirect\n0.940344 0.940344 0.119313 Sr\n0.499144 0.499144 0.001713 Ti\n0.628618 0.628618 0.742765 Nb\n0.372710 0.372710 0.254581 Nb\n0.212380 0.212380 0.575240 Bi\n0.786673 0.786673 0.426655 Bi\n0.057570 0.057570 0.884859 Pb\n0.559871 0.559871 0.880258 O\n0.439619 0.439619 0.120763 O\n0.249861 0.749861 0.500278 O\n0.749861 0.249861 0.500278 O\n0.121795 0.621795 0.756411 O\n0.380705 0.880705 0.238589 O\n0.880705 0.380705 0.238589 O\n0.621795 0.121795 0.756411 O\n0.686272 0.686272 0.627456 O\n0.315173 0.315173 0.369654 O\n0.998453 0.498453 0.003094 O\n0.498453 0.998453 0.003094 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Sr",
"Ti",
"Nb",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Nb-O-Pb-Sr-Ti",
"density": 7.338639370702177,
"density_atomic": 0.07375726543227559,
"volume": 257.60174117959843,
"volume_molar": 8.164810238971738,
"formula_full": "Sr1 Ti1 Nb2 Bi2 Pb1 O12",
"formula_reduced": "SrTiNb2Bi2PbO12",
"formula_anonymous": "ABCD2E2F12",
"energy": -151.10487301,
"energy_per_atom": -7.952888053157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.86087301,
"band_gap": 0.9508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.453000Z",
"spacegroup": 107
},
{
"id": "mp-767699",
"created_at": "2022-09-04T14:40:53.897215Z",
"structure_string": "Li4 V4 F16\n1.0\n4.752224 0.000000 0.000000\n0.000000 6.281827 0.000000\n0.000000 0.000000 9.968297\nLi V F\n4 4 16\ndirect\n0.973342 0.750000 0.716111 Li\n0.526658 0.750000 0.216111 Li\n0.473342 0.250000 0.783889 Li\n0.026658 0.250000 0.283889 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.754208 0.513748 0.150436 F\n0.254208 0.486252 0.349564 F\n0.811669 0.750000 0.909184 F\n0.688331 0.750000 0.409184 F\n0.281614 0.750000 0.578464 F\n0.218386 0.750000 0.078464 F\n0.745792 0.986252 0.650436 F\n0.754208 0.986252 0.150436 F\n0.245792 0.013748 0.849564 F\n0.254208 0.013748 0.349564 F\n0.781614 0.250000 0.921536 F\n0.718386 0.250000 0.421536 F\n0.311669 0.250000 0.590816 F\n0.188331 0.250000 0.090816 F\n0.745792 0.513748 0.650436 F\n0.245792 0.486252 0.849564 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.9881908965762216,
"density_atomic": 0.08065056189688563,
"volume": 297.5800718001789,
"volume_molar": 7.466954498964933,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -150.72140761,
"energy_per_atom": -6.280058650416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.52940761,
"band_gap": 1.8116,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.592000Z",
"spacegroup": 62
},
{
"id": "mp-1350206",
"created_at": "2022-09-04T14:40:53.897522Z",
"structure_string": "Ca6 Sn12 O24\n1.0\n3.190000 5.935742 0.000000\n-3.190000 5.935742 0.000000\n0.000000 1.499238 17.721311\nCa Sn O\n6 12 24\ndirect\n0.835473 0.835473 0.959286 Ca\n0.166714 0.166714 0.666520 Ca\n0.337075 0.337075 0.831703 Ca\n0.831909 0.831909 0.333695 Ca\n0.000068 0.000068 0.499884 Ca\n0.662660 0.662660 0.168371 Ca\n0.837995 0.335438 0.833222 Sn\n0.502929 0.502929 0.623492 Sn\n0.499408 0.499408 0.990951 Sn\n0.335438 0.837995 0.833222 Sn\n0.499899 0.000101 0.500063 Sn\n0.167569 0.167569 0.288320 Sn\n0.000101 0.499899 0.500063 Sn\n0.161655 0.664312 0.165624 Sn\n0.832623 0.832623 0.710425 Sn\n0.664312 0.161655 0.165624 Sn\n0.496891 0.496891 0.376416 Sn\n0.163665 0.163665 0.047030 Sn\n0.673046 0.201282 0.906627 O\n0.523122 0.523122 0.773896 O\n0.201282 0.673046 0.906627 O\n0.657233 0.657233 0.898479 O\n0.343625 0.855278 0.574855 O\n0.023150 0.023150 0.769177 O\n0.183771 0.183771 0.440057 O\n0.478900 0.992209 0.757731 O\n0.855278 0.343625 0.574855 O\n0.153271 0.153271 0.891803 O\n0.310925 0.310925 0.564361 O\n0.992209 0.478900 0.757731 O\n0.006493 0.521497 0.241764 O\n0.688298 0.688298 0.435929 O\n0.144385 0.656298 0.425156 O\n0.521497 0.006493 0.241764 O\n0.844212 0.844212 0.099430 O\n0.816422 0.816422 0.559557 O\n0.969400 0.969400 0.230375 O\n0.656298 0.144385 0.425156 O\n0.345553 0.345553 0.105121 O\n0.825233 0.313178 0.100025 O\n0.478458 0.478458 0.225580 O\n0.313178 0.825233 0.100025 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.069836086926472,
"density_atomic": 0.06258319752671726,
"volume": 671.1066493857215,
"volume_molar": 9.622615970411388,
"formula_full": "Ca6 Sn12 O24",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -274.9712967,
"energy_per_atom": -6.546935635714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.4832967,
"band_gap": 1.6843000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.316000Z",
"spacegroup": 8
},
{
"id": "mp-1078237",
"created_at": "2022-09-04T14:40:53.946243Z",
"structure_string": "Na2 Ni2 F6\n1.0\n1.527134 -5.098558 0.000000\n1.527134 5.098558 0.000000\n0.000000 0.000000 7.442563\nNa Ni F\n2 2 6\ndirect\n0.744350 0.255650 0.250000 Na\n0.255650 0.744350 0.750000 Na\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.075831 0.924169 0.250000 F\n0.924169 0.075831 0.750000 F\n0.372831 0.627169 0.442273 F\n0.627169 0.372831 0.557727 F\n0.372831 0.627169 0.057727 F\n0.627169 0.372831 0.942273 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ni",
"F"
],
"chemical_system": "F-Na-Ni",
"density": 3.973844087014425,
"density_atomic": 0.08628255050223954,
"volume": 115.89828930405159,
"volume_molar": 6.979558120322011,
"formula_full": "Na2 Ni2 F6",
"formula_reduced": "NaNiF3",
"formula_anonymous": "ABC3",
"energy": -51.53473458,
"energy_per_atom": -5.153473458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.68073457999999,
"band_gap": 5.1242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9916374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.860000Z",
"spacegroup": 63
},
{
"id": "mp-1026807",
"created_at": "2022-09-04T14:40:53.949089Z",
"structure_string": "La1 Mg14 C1\n1.0\n6.617683 0.366277 0.000000\n-2.991637 5.181667 0.000000\n0.000000 0.000000 10.392412\nLa Mg C\n1 14 1\ndirect\n0.102696 0.301348 0.125000 La\n0.154659 0.327329 0.625000 Mg\n0.137046 0.818522 0.625000 Mg\n0.573508 0.267616 0.125000 Mg\n0.652317 0.329436 0.625000 Mg\n0.573508 0.805891 0.125000 Mg\n0.652317 0.822880 0.625000 Mg\n0.346640 0.175134 0.382781 Mg\n0.346640 0.175134 0.867219 Mg\n0.346640 0.671507 0.382781 Mg\n0.346640 0.671507 0.867219 Mg\n0.826034 0.163017 0.386759 Mg\n0.826034 0.163017 0.863241 Mg\n0.932625 0.716313 0.278624 Mg\n0.932625 0.716313 0.971376 Mg\n0.250073 0.875036 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"C"
],
"chemical_system": "C-La-Mg",
"density": 2.21790285994119,
"density_atomic": 0.0435078152764379,
"volume": 367.7500214235065,
"volume_molar": 13.841514959408572,
"formula_full": "La1 Mg14 C1",
"formula_reduced": "LaMg14C",
"formula_anonymous": "ABC14",
"energy": -33.5327639,
"energy_per_atom": -2.09579774375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.5327639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.454000Z",
"spacegroup": 38
}
]
}