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=-formation_energy_per_atom&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10197",
"results": [
{
"id": "mp-1173894",
"created_at": "2022-09-04T14:40:43.221334Z",
"structure_string": "Li4 Co2 O6\n1.0\n1.481709 4.910420 0.000000\n-1.481709 4.910420 0.000000\n0.000000 3.285924 7.171625\nLi Co O\n4 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.160794 0.160794 0.164716 Li\n0.839206 0.839206 0.835284 Li\n0.500000 0.500000 0.000000 Li\n0.160016 0.160016 0.677991 Co\n0.839984 0.839984 0.322009 Co\n0.175092 0.175092 0.431707 O\n0.825024 0.825024 0.109995 O\n0.513230 0.513230 0.743103 O\n0.824908 0.824908 0.568293 O\n0.486770 0.486770 0.256897 O\n0.174976 0.174976 0.890005 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.8447229924878394,
"density_atomic": 0.11498789377769675,
"volume": 104.35881209546548,
"volume_molar": 5.237195466544031,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -71.77303046,
"energy_per_atom": -5.981085871666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.37503046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3785011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.543000Z",
"spacegroup": 12
},
{
"id": "mp-1028012",
"created_at": "2022-09-04T14:40:43.242164Z",
"structure_string": "Y1 Mg14 Nb1\n1.0\n6.491719 -0.000000 -0.000000\n-3.245860 5.621993 -0.000000\n0.000000 0.000000 10.075981\nY Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.174130 0.837064 0.125000 Mg\n0.165969 0.832984 0.625000 Mg\n0.662936 0.325870 0.125000 Mg\n0.667016 0.334031 0.625000 Mg\n0.662936 0.837064 0.125000 Mg\n0.667016 0.832984 0.625000 Mg\n0.330963 0.169037 0.385209 Mg\n0.330963 0.169037 0.864791 Mg\n0.330963 0.661926 0.385209 Mg\n0.330963 0.661926 0.864791 Mg\n0.838074 0.169037 0.385209 Mg\n0.838074 0.169037 0.864791 Mg\n0.833333 0.666667 0.370985 Mg\n0.833333 0.666667 0.879015 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb-Y",
"density": 2.3574943240565776,
"density_atomic": 0.04350935342971088,
"volume": 367.7370206350667,
"volume_molar": 13.841025630796228,
"formula_full": "Y1 Mg14 Nb1",
"formula_reduced": "YMg14Nb",
"formula_anonymous": "ABC14",
"energy": -37.46302795,
"energy_per_atom": -2.341439246875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.46302795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.708000Z",
"spacegroup": 187
},
{
"id": "mp-754357",
"created_at": "2022-09-04T14:40:43.379977Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n0.000000 4.369511 0.000000\n2.184755 -2.184755 4.626006\n6.554267 2.184755 -4.626006\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.250000 0.250000 Li\n0.500000 0.750000 0.750000 Li\n0.750000 0.375000 0.875000 Fe\n0.750000 0.875000 0.375000 Fe\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 P\n0.321782 0.238090 0.044752 O\n0.321782 0.738090 0.544752 O\n0.717158 0.967552 0.160891 O\n0.717158 0.467552 0.660891 O\n0.871557 0.551918 0.358579 O\n0.871557 0.051918 0.858579 O\n0.089503 0.242440 0.435778 O\n0.089503 0.742440 0.935778 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.965970773397454,
"density_atomic": 0.07925490948265639,
"volume": 176.64520837114407,
"volume_molar": 7.598445067075428,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -104.71573375,
"energy_per_atom": -7.479695267857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.70773375,
"band_gap": 3.1927000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.716000Z",
"spacegroup": 82
},
{
"id": "mp-1202309",
"created_at": "2022-09-04T14:40:43.561589Z",
"structure_string": "Al20 H80 N20 F80\n1.0\n11.758454 0.000000 0.000000\n-0.000000 11.758454 0.000000\n0.000000 -0.000000 12.918508\nAl H N F\n20 80 20 80\ndirect\n0.250000 0.250000 0.746469 Al\n0.250000 0.250000 0.246469 Al\n0.750000 0.750000 0.253531 Al\n0.750000 0.750000 0.753531 Al\n0.174509 0.542800 0.753266 Al\n0.174509 0.957200 0.253266 Al\n0.325491 0.542800 0.253266 Al\n0.325491 0.957200 0.753266 Al\n0.542800 0.174509 0.753266 Al\n0.957200 0.174509 0.253266 Al\n0.542800 0.325491 0.253266 Al\n0.957200 0.325491 0.753266 Al\n0.825491 0.457200 0.246734 Al\n0.825491 0.042800 0.746734 Al\n0.674509 0.457200 0.746734 Al\n0.674509 0.042800 0.246734 Al\n0.457200 0.825491 0.246734 Al\n0.042800 0.825491 0.746734 Al\n0.457200 0.674509 0.746734 Al\n0.042800 0.674509 0.246734 Al\n0.134125 0.467139 0.997404 H\n0.134125 0.032861 0.497404 H\n0.365875 0.467139 0.497404 H\n0.365875 0.032861 0.997404 H\n0.467139 0.134125 0.997404 H\n0.032861 0.134125 0.497404 H\n0.467139 0.365875 0.497404 H\n0.032861 0.365875 0.997404 H\n0.865875 0.532861 0.002596 H\n0.865875 0.967139 0.502596 H\n0.634125 0.532861 0.502596 H\n0.634125 0.967139 0.002596 H\n0.532861 0.865875 0.002596 H\n0.967139 0.865875 0.502596 H\n0.532861 0.634125 0.502596 H\n0.967139 0.634125 0.002596 H\n0.058261 0.441739 0.107968 H\n0.058261 0.058261 0.607968 H\n0.441739 0.441739 0.607968 H\n0.441739 0.058261 0.107968 H\n0.941739 0.558261 0.892032 H\n0.941739 0.941739 0.392032 H\n0.558261 0.558261 0.392032 H\n0.558261 0.941739 0.892032 H\n0.154369 0.345631 0.065534 H\n0.154369 0.154369 0.565534 H\n0.345631 0.345631 0.565534 H\n0.345631 0.154369 0.065534 H\n0.845631 0.654369 0.934466 H\n0.845631 0.845631 0.434466 H\n0.654369 0.654369 0.434466 H\n0.654369 0.845631 0.934466 H\n0.111589 0.010653 0.916161 H\n0.111589 0.489347 0.416161 H\n0.388411 0.010653 0.416161 H\n0.388411 0.489347 0.916161 H\n0.010653 0.111589 0.916161 H\n0.489347 0.111589 0.416161 H\n0.010653 0.388411 0.416161 H\n0.489347 0.388411 0.916161 H\n0.888411 0.989347 0.083839 H\n0.888411 0.510653 0.583839 H\n0.611589 0.989347 0.583839 H\n0.611589 0.510653 0.083839 H\n0.989347 0.888411 0.083839 H\n0.510653 0.888411 0.583839 H\n0.989347 0.611589 0.583839 H\n0.510653 0.611589 0.083839 H\n0.150023 0.150023 0.922187 H\n0.150023 0.349977 0.422187 H\n0.349977 0.150023 0.422187 H\n0.349977 0.349977 0.922187 H\n0.849977 0.849977 0.077813 H\n0.849977 0.650023 0.577813 H\n0.650023 0.849977 0.577813 H\n0.650023 0.650023 0.077813 H\n0.085779 0.085779 0.023947 H\n0.085779 0.414221 0.523947 H\n0.414221 0.085779 0.523947 H\n0.414221 0.414221 0.023947 H\n0.914221 0.914221 0.976053 H\n0.914221 0.585779 0.476053 H\n0.585779 0.914221 0.476053 H\n0.585779 0.585779 0.976053 H\n0.248876 0.677732 0.954283 H\n0.248876 0.822268 0.454283 H\n0.251124 0.677732 0.454283 H\n0.251124 0.822268 0.954283 H\n0.677732 0.248876 0.954283 H\n0.822268 0.248876 0.454283 H\n0.677732 0.251124 0.454283 H\n0.822268 0.251124 0.954283 H\n0.751124 0.322268 0.045717 H\n0.751124 0.177732 0.545717 H\n0.748876 0.322268 0.545717 H\n0.748876 0.177732 0.045717 H\n0.322268 0.751124 0.045717 H\n0.177732 0.751124 0.545717 H\n0.322268 0.748876 0.545717 H\n0.177732 0.748876 0.045717 H\n0.094030 0.405970 0.042853 N\n0.094030 0.094030 0.542853 N\n0.405970 0.405970 0.542853 N\n0.405970 0.094030 0.042853 N\n0.905970 0.594030 0.957147 N\n0.905970 0.905970 0.457147 N\n0.594030 0.594030 0.457147 N\n0.594030 0.905970 0.957147 N\n0.089857 0.089857 0.944089 N\n0.089857 0.410143 0.444089 N\n0.410143 0.089857 0.444089 N\n0.410143 0.410143 0.944089 N\n0.910143 0.910143 0.055911 N\n0.910143 0.589857 0.555911 N\n0.589857 0.910143 0.555911 N\n0.589857 0.589857 0.055911 N\n0.250000 0.750000 -0.000000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 -0.000000 N\n0.750000 0.250000 0.500000 N\n0.250000 0.250000 0.606987 F\n0.250000 0.250000 0.106987 F\n0.750000 0.750000 0.393013 F\n0.750000 0.750000 0.893013 F\n0.250000 0.250000 0.885307 F\n0.250000 0.250000 0.385307 F\n0.750000 0.750000 0.114693 F\n0.750000 0.750000 0.614693 F\n0.033724 0.466276 0.775701 F\n0.033724 0.033724 0.275701 F\n0.466276 0.466276 0.275701 F\n0.466276 0.033724 0.775701 F\n0.966276 0.533724 0.224299 F\n0.966276 0.966276 0.724299 F\n0.533724 0.533724 0.724299 F\n0.533724 0.966276 0.224299 F\n0.149103 0.542894 0.618555 F\n0.149103 0.957106 0.118555 F\n0.350897 0.542894 0.118555 F\n0.350897 0.957106 0.618555 F\n0.542894 0.149103 0.618555 F\n0.957106 0.149103 0.118555 F\n0.542894 0.350897 0.118555 F\n0.957106 0.350897 0.618555 F\n0.850897 0.457106 0.381445 F\n0.850897 0.042894 0.881445 F\n0.649103 0.457106 0.881445 F\n0.649103 0.042894 0.381445 F\n0.457106 0.850897 0.381445 F\n0.042894 0.850897 0.881445 F\n0.457106 0.649103 0.881445 F\n0.042894 0.649103 0.381445 F\n0.108213 0.683409 0.764982 F\n0.108213 0.816591 0.264982 F\n0.391787 0.683409 0.264982 F\n0.391787 0.816591 0.764982 F\n0.683409 0.108213 0.764982 F\n0.816591 0.108213 0.264982 F\n0.683409 0.391787 0.264982 F\n0.816591 0.391787 0.764982 F\n0.891787 0.316591 0.235018 F\n0.891787 0.183409 0.735018 F\n0.608213 0.316591 0.735018 F\n0.608213 0.183409 0.235018 F\n0.316591 0.891787 0.235018 F\n0.183409 0.891787 0.735018 F\n0.316591 0.608213 0.735018 F\n0.183409 0.608213 0.235018 F\n0.251143 0.405425 0.745751 F\n0.251143 0.094575 0.245751 F\n0.248857 0.405425 0.245751 F\n0.248857 0.094575 0.745751 F\n0.405425 0.251143 0.745751 F\n0.094575 0.251143 0.245751 F\n0.405425 0.248857 0.245751 F\n0.094575 0.248857 0.745751 F\n0.748857 0.594575 0.254249 F\n0.748857 0.905425 0.754249 F\n0.751143 0.594575 0.754249 F\n0.751143 0.905425 0.254249 F\n0.594575 0.748857 0.254249 F\n0.905425 0.748857 0.754249 F\n0.594575 0.751143 0.754249 F\n0.905425 0.751143 0.254249 F\n0.194235 0.543720 0.892155 F\n0.194235 0.956280 0.392155 F\n0.305765 0.543720 0.392155 F\n0.305765 0.956280 0.892155 F\n0.543720 0.194235 0.892155 F\n0.956280 0.194235 0.392155 F\n0.543720 0.305765 0.392155 F\n0.956280 0.305765 0.892155 F\n0.805765 0.456280 0.107845 F\n0.805765 0.043720 0.607845 F\n0.694235 0.456280 0.607845 F\n0.694235 0.043720 0.107845 F\n0.456280 0.805765 0.107845 F\n0.043720 0.805765 0.607845 F\n0.456280 0.694235 0.607845 F\n0.043720 0.694235 0.107845 F\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 2.2500932009527292,
"density_atomic": 0.1119739988516616,
"volume": 1786.1289411031173,
"volume_molar": 5.378159949416361,
"formula_full": "Al20 H80 N20 F80",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -1105.21740282,
"energy_per_atom": -5.5260870141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.03740282,
"band_gap": 6.654,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 138
},
{
"id": "mp-18351",
"created_at": "2022-09-04T14:40:43.182033Z",
"structure_string": "Sr12 Ge8 P16\n1.0\n18.278415 0.000000 0.000000\n0.000000 7.318105 0.000000\n0.000000 2.816426 6.955032\nSr Ge P\n12 8 16\ndirect\n0.315559 0.011160 0.783766 Sr\n0.815559 0.488840 0.216234 Sr\n0.684441 0.988840 0.216234 Sr\n0.184441 0.511160 0.783766 Sr\n0.441379 0.995470 0.260716 Sr\n0.941379 0.504530 0.739284 Sr\n0.558621 0.004530 0.739284 Sr\n0.058621 0.495470 0.260716 Sr\n0.436598 0.511408 0.743678 Sr\n0.936598 0.988592 0.256322 Sr\n0.563402 0.488592 0.256322 Sr\n0.063402 0.011408 0.743678 Sr\n0.627304 0.526686 0.787702 Ge\n0.127304 0.973314 0.212298 Ge\n0.372696 0.473314 0.212298 Ge\n0.872696 0.026686 0.787702 Ge\n0.741518 0.408435 0.685629 Ge\n0.758482 0.908435 0.685629 Ge\n0.258482 0.591565 0.314371 Ge\n0.241518 0.091565 0.314371 Ge\n0.431805 0.261594 0.491145 P\n0.931805 0.238406 0.508855 P\n0.568195 0.738406 0.508855 P\n0.068195 0.761594 0.491145 P\n0.439445 0.742966 0.009917 P\n0.939445 0.757034 0.990083 P\n0.560555 0.257034 0.990083 P\n0.060555 0.242966 0.009917 P\n0.184963 0.781999 0.047069 P\n0.684963 0.718001 0.952931 P\n0.815037 0.218001 0.952931 P\n0.315037 0.281999 0.047069 P\n0.799594 0.718102 0.502729 P\n0.700406 0.218102 0.502729 P\n0.200406 0.281898 0.497271 P\n0.299594 0.781898 0.497271 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"P"
],
"chemical_system": "Ge-P-Sr",
"density": 3.7985078555575718,
"density_atomic": 0.038696011043307714,
"volume": 930.3284506433906,
"volume_molar": 15.56269134113114,
"formula_full": "Sr12 Ge8 P16",
"formula_reduced": "Sr3(GeP2)2",
"formula_anonymous": "A2B3C4",
"energy": -172.4145051,
"energy_per_atom": -4.789291808333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.4145051,
"band_gap": 0.7694000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.922000Z",
"spacegroup": 14
},
{
"id": "mp-12718",
"created_at": "2022-09-04T14:40:43.191005Z",
"structure_string": "Li1 Pr1 Sn1\n1.0\n0.000000 3.391482 3.391482\n3.391482 0.000000 3.391482\n3.391482 3.391482 0.000000\nLi Pr Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Pr",
"Sn"
],
"chemical_system": "Li-Pr-Sn",
"density": 5.673399064722769,
"density_atomic": 0.0384523343367997,
"volume": 78.01867043294006,
"volume_molar": 15.661313841840506,
"formula_full": "Li1 Pr1 Sn1",
"formula_reduced": "LiPrSn",
"formula_anonymous": "ABC",
"energy": -12.206153229999998,
"energy_per_atom": -4.068717743333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.206153229999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.491000Z",
"spacegroup": 216
},
{
"id": "mp-27562",
"created_at": "2022-09-04T14:40:43.199659Z",
"structure_string": "Na2 Pd3 O4\n1.0\n-1.551813 2.767427 6.704618\n1.551813 -2.767427 6.704618\n1.551813 2.767427 -6.704618\nNa Pd O\n2 3 4\ndirect\n0.298110 0.798110 0.500000 Na\n0.701890 0.201890 0.500000 Na\n0.105842 0.105842 0.000000 Pd\n0.894158 0.894158 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.869193 0.615428 0.253765 O\n0.130807 0.384572 0.746235 O\n0.638338 0.384572 0.253765 O\n0.361662 0.615428 0.746235 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"Pd",
"O"
],
"chemical_system": "Na-O-Pd",
"density": 6.188662499916921,
"density_atomic": 0.07814351094056764,
"volume": 115.17271097333963,
"volume_molar": 7.7065141910249775,
"formula_full": "Na2 Pd3 O4",
"formula_reduced": "Na2Pd3O4",
"formula_anonymous": "A2B3C4",
"energy": -48.28541639,
"energy_per_atom": -5.365046265555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.53741639,
"band_gap": 0.4208000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.951000Z",
"spacegroup": 71
},
{
"id": "mp-776125",
"created_at": "2022-09-04T14:40:43.215984Z",
"structure_string": "Ti3 Cu2 Sn1 P6 O24\n1.0\n7.545288 -4.343167 0.000000\n7.545288 4.343167 0.000000\n5.045304 0.000000 7.095024\nTi Cu Sn P O\n3 2 1 6 24\ndirect\n0.141495 0.141495 0.141495 Ti\n0.357641 0.357641 0.357641 Ti\n0.641583 0.641583 0.641583 Ti\n0.003776 0.003776 0.003776 Cu\n0.499938 0.499938 0.499938 Cu\n0.857400 0.857400 0.857400 Sn\n0.748596 0.041186 0.456569 P\n0.252175 0.961528 0.536816 P\n0.536816 0.252175 0.961528 P\n0.961528 0.536816 0.252175 P\n0.041186 0.456569 0.748596 P\n0.456569 0.748596 0.041186 P\n0.124625 0.496511 0.305391 O\n0.305391 0.124625 0.496511 O\n0.059665 0.268838 0.915797 O\n0.496511 0.305391 0.124625 O\n0.014411 0.614960 0.799566 O\n0.229210 0.435856 0.582153 O\n0.268838 0.915797 0.059665 O\n0.435856 0.582153 0.229210 O\n0.197760 0.000149 0.374720 O\n0.582153 0.229210 0.435856 O\n0.087994 0.945451 0.728612 O\n0.374720 0.197760 0.000149 O\n0.614960 0.799566 0.014411 O\n0.915797 0.059665 0.268838 O\n0.418284 0.772056 0.556713 O\n0.799566 0.014411 0.614960 O\n0.556713 0.418284 0.772056 O\n0.728612 0.087994 0.945451 O\n0.772056 0.556713 0.418284 O\n0.000149 0.374720 0.197760 O\n0.500475 0.698058 0.874041 O\n0.945451 0.728612 0.087994 O\n0.698058 0.874041 0.500475 O\n0.874041 0.500475 0.698058 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sn-Ti",
"density": 3.4253595622286737,
"density_atomic": 0.077416990781586,
"volume": 465.0141995516929,
"volume_molar": 7.7788360141639545,
"formula_full": "Ti3 Cu2 Sn1 P6 O24",
"formula_reduced": "Ti3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.58925773,
"energy_per_atom": -7.877479381388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.10125773,
"band_gap": 0.5726000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.759000Z",
"spacegroup": 146
},
{
"id": "mp-1077599",
"created_at": "2022-09-04T14:40:43.216135Z",
"structure_string": "Sc2 Al2 Ge2\n1.0\n1.988700 -4.933249 0.000000\n1.988700 4.933249 0.000000\n0.000000 0.000000 5.547421\nSc Al Ge\n2 2 2\ndirect\n0.691113 0.308887 0.250000 Sc\n0.308887 0.691113 0.750000 Sc\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.387897 0.612103 0.250000 Ge\n0.612103 0.387897 0.750000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Sc",
"density": 4.411194663262951,
"density_atomic": 0.05512236191923251,
"volume": 108.84874651763725,
"volume_molar": 10.925041217979523,
"formula_full": "Sc2 Al2 Ge2",
"formula_reduced": "ScAlGe",
"formula_anonymous": "ABC",
"energy": -32.92474087,
"energy_per_atom": -5.487456811666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.92474087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.471000Z",
"spacegroup": 63
},
{
"id": "mp-1203097",
"created_at": "2022-09-04T14:40:43.220073Z",
"structure_string": "Li8 H32 S8 N8 O40\n1.0\n6.814324 0.000000 0.000000\n0.000000 7.491966 0.000000\n0.000000 0.000000 18.428555\nLi H S N O\n8 32 8 8 40\ndirect\n0.912166 0.747540 0.762314 Li\n0.087834 0.752460 0.262314 Li\n0.587834 0.247540 0.237686 Li\n0.412166 0.252460 0.737686 Li\n0.087834 0.252460 0.237686 Li\n0.912166 0.247540 0.737686 Li\n0.412166 0.752460 0.762314 Li\n0.587834 0.747540 0.262314 Li\n0.825354 0.975733 0.903933 H\n0.174646 0.524267 0.403933 H\n0.674646 0.475733 0.096067 H\n0.325354 0.024267 0.596067 H\n0.174646 0.024267 0.096067 H\n0.825354 0.475733 0.596067 H\n0.325354 0.524267 0.903933 H\n0.674646 0.975733 0.403933 H\n0.658579 0.129514 0.933594 H\n0.341421 0.370486 0.433594 H\n0.841421 0.629514 0.066406 H\n0.158579 0.870486 0.566406 H\n0.341421 0.870486 0.066406 H\n0.658579 0.629514 0.566406 H\n0.158579 0.370486 0.933594 H\n0.841421 0.129514 0.433594 H\n0.772869 0.994898 0.995202 H\n0.227131 0.505102 0.495202 H\n0.727131 0.494898 0.004798 H\n0.272869 0.005102 0.504798 H\n0.227131 0.005102 0.004798 H\n0.772869 0.494898 0.504798 H\n0.272869 0.505102 0.995202 H\n0.727131 0.994898 0.495202 H\n0.481136 0.896401 0.898361 H\n0.518864 0.603599 0.398361 H\n0.018864 0.396401 0.101639 H\n0.981136 0.103599 0.601639 H\n0.518864 0.103599 0.101639 H\n0.481136 0.396401 0.601639 H\n0.981136 0.603599 0.898361 H\n0.018864 0.896401 0.398361 H\n0.658320 0.949768 0.655632 S\n0.341680 0.550232 0.155632 S\n0.841680 0.449768 0.344368 S\n0.158320 0.050232 0.844368 S\n0.341680 0.050232 0.344368 S\n0.658320 0.449768 0.844368 S\n0.158320 0.550232 0.655632 S\n0.841680 0.949768 0.155632 S\n0.715685 0.002092 0.942861 N\n0.284315 0.497908 0.442861 N\n0.784315 0.502092 0.057139 N\n0.215685 0.997908 0.557139 N\n0.284315 0.997908 0.057139 N\n0.715685 0.502092 0.557139 N\n0.215685 0.497908 0.942861 N\n0.784315 0.002092 0.442861 N\n0.838729 0.561101 0.834538 O\n0.161271 0.938899 0.334538 O\n0.661271 0.061101 0.165462 O\n0.338729 0.438899 0.665462 O\n0.161271 0.438899 0.165462 O\n0.838729 0.061101 0.665462 O\n0.338729 0.938899 0.834538 O\n0.661271 0.561101 0.334538 O\n0.979214 0.941530 0.830530 O\n0.020786 0.558470 0.330530 O\n0.520786 0.441530 0.169470 O\n0.479214 0.058470 0.669470 O\n0.020786 0.058470 0.169470 O\n0.979214 0.441530 0.669470 O\n0.479214 0.558470 0.830530 O\n0.520786 0.941530 0.330530 O\n0.664787 0.800003 0.709277 O\n0.335213 0.699997 0.209277 O\n0.835213 0.300003 0.290723 O\n0.164787 0.199997 0.790723 O\n0.335213 0.199997 0.290723 O\n0.664787 0.300003 0.790723 O\n0.164787 0.699997 0.709277 O\n0.835213 0.800003 0.209277 O\n0.650571 0.877914 0.580366 O\n0.349429 0.622086 0.080366 O\n0.849429 0.377914 0.419634 O\n0.150571 0.122086 0.919634 O\n0.349429 0.122086 0.419634 O\n0.650571 0.377914 0.919634 O\n0.150571 0.622086 0.580366 O\n0.849429 0.877914 0.080366 O\n0.571401 0.865724 0.940628 O\n0.428599 0.634276 0.440628 O\n0.928599 0.365724 0.059372 O\n0.071401 0.134276 0.559372 O\n0.428599 0.134276 0.059372 O\n0.571401 0.365724 0.559372 O\n0.071401 0.634276 0.940628 O\n0.928599 0.865724 0.440628 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-S",
"density": 1.9350010333799217,
"density_atomic": 0.10203786735301554,
"volume": 940.8271898497583,
"volume_molar": 5.901868508448424,
"formula_full": "Li8 H32 S8 N8 O40",
"formula_reduced": "LiH4SNO5",
"formula_anonymous": "ABCD4E5",
"energy": -557.1923341300001,
"energy_per_atom": -5.804086813854167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.82433413,
"band_gap": 5.7564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.229000Z",
"spacegroup": 61
},
{
"id": "mp-1388111",
"created_at": "2022-09-04T14:40:43.263774Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n0.000000 5.113413 5.113413\n5.113413 0.000000 5.113413\n5.113413 5.113413 0.000000\nCa Fe S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.352101 0.352101 0.352101 S\n0.306302 0.897899 0.897899 S\n0.897899 0.897899 0.306302 S\n0.897899 0.306302 0.897899 S\n0.352101 0.352101 0.943698 S\n0.352101 0.943698 0.352101 S\n0.897899 0.897899 0.897899 S\n0.943698 0.352101 0.352101 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"S"
],
"chemical_system": "Ca-Fe-S",
"density": 3.4779068214853908,
"density_atomic": 0.052355875503417575,
"volume": 267.40074280843874,
"volume_molar": 11.502320803721254,
"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -83.56734707,
"energy_per_atom": -5.969096219285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.54334707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.940000Z",
"spacegroup": 227
},
{
"id": "mp-1223636",
"created_at": "2022-09-04T14:40:43.373785Z",
"structure_string": "K2 Al2 Si6 O16\n1.0\n7.221903 0.000000 0.000000\n-1.917686 7.708483 0.000000\n-2.031430 -3.730105 6.774704\nK Al Si O\n2 2 6 16\ndirect\n0.864190 0.712117 0.708578 K\n0.135810 0.287883 0.291422 K\n0.657931 0.167031 0.405762 Al\n0.342069 0.832969 0.594238 Al\n0.662407 0.404280 0.166536 Si\n0.337593 0.595720 0.833464 Si\n0.776596 0.802182 0.178529 Si\n0.780675 0.187598 0.807842 Si\n0.223404 0.197818 0.821471 Si\n0.219325 0.812402 0.192158 Si\n0.988358 0.826620 0.134212 O\n0.011642 0.173380 0.865788 O\n0.588938 0.703083 0.959658 O\n0.611455 0.965237 0.712498 O\n0.411062 0.296917 0.040342 O\n0.388545 0.034763 0.287502 O\n0.794583 0.017061 0.326809 O\n0.786887 0.332463 0.025488 O\n0.205417 0.982939 0.673191 O\n0.213113 0.667537 0.974512 O\n0.736104 0.646491 0.265512 O\n0.746176 0.285667 0.664685 O\n0.263896 0.353509 0.734488 O\n0.253824 0.714333 0.335315 O\n0.724029 0.361268 0.349889 O\n0.275971 0.638732 0.650111 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4509283693093633,
"density_atomic": 0.068938599001754,
"volume": 377.1472060135496,
"volume_molar": 8.73551369943967,
"formula_full": "K2 Al2 Si6 O16",
"formula_reduced": "KAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.73288261,
"energy_per_atom": -7.912803177307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.74088261,
"band_gap": 4.9275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.169000Z",
"spacegroup": 2
}
]
}