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=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12117",
"results": [
{
"id": "mp-554977",
"created_at": "2022-09-04T14:42:26.983565Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n6.060720 0.000000 0.000000\n-0.352842 8.277849 0.000000\n-1.328737 -2.979617 7.911569\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.156943 0.869094 0.934500 B\n0.128643 0.055967 0.889434 B\n0.871357 0.944033 0.110566 B\n0.843057 0.130906 0.065500 B\n0.825293 0.226233 0.770535 H\n0.982793 0.757041 0.450333 H\n0.241326 0.475245 0.102087 H\n0.649158 0.971999 0.263159 H\n0.147582 0.586496 0.467087 H\n0.561173 0.499599 0.710654 H\n0.852418 0.413504 0.532913 H\n0.492536 0.622396 0.158766 H\n0.507464 0.377604 0.841234 H\n0.605622 0.220442 0.197755 H\n0.758674 0.524755 0.897913 H\n0.394378 0.779558 0.802245 H\n0.174707 0.773767 0.229465 H\n0.362036 0.793530 0.407290 H\n0.637964 0.206470 0.592710 H\n0.438827 0.500401 0.289346 H\n0.056427 0.447182 0.720301 H\n0.350842 0.028001 0.736841 H\n0.017207 0.242959 0.549667 H\n0.943573 0.552818 0.279699 H\n0.065898 0.647069 0.381033 C\n0.637112 0.433581 0.793478 C\n0.362888 0.566419 0.206522 C\n0.934102 0.352931 0.618967 C\n0.756165 0.291409 0.693317 N\n0.243835 0.708591 0.306683 N\n0.414554 0.142933 0.349955 Cl\n0.585446 0.857067 0.650045 Cl\n0.975660 0.169566 0.959824 O\n0.297299 0.747888 0.873389 O\n0.760209 0.892699 0.215082 O\n0.239791 0.107301 0.784918 O\n0.024340 0.830434 0.040176 O\n0.702701 0.252112 0.126611 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.2816776243640164,
"density_atomic": 0.0957368769336261,
"volume": 396.9212409795361,
"volume_molar": 6.290304167928017,
"formula_full": "B4 H20 C4 N2 Cl2 O6",
"formula_reduced": "B2H10C2NClO3",
"formula_anonymous": "ABC2D2E3F10",
"energy": -216.48485193,
"energy_per_atom": -5.696969787631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.41285193,
"band_gap": 4.0008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.039000Z",
"spacegroup": 2
},
{
"id": "mp-1221240",
"created_at": "2022-09-04T14:42:28.897683Z",
"structure_string": "Na8 Al4 Ga2 Si6 Br2 O24\n1.0\n6.405157 6.406110 0.000000\n-6.405157 6.406110 0.000000\n0.000000 0.000353 9.056276\nNa Al Ga Si Br O\n8 4 2 6 2 24\ndirect\n0.685499 0.816217 0.315977 Na\n0.685347 0.183411 0.685020 Na\n0.314928 0.184459 0.315158 Na\n0.314783 0.815265 0.683865 Na\n0.816217 0.685499 0.815977 Na\n0.183411 0.685347 0.185020 Na\n0.184459 0.314928 0.815158 Na\n0.815265 0.314783 0.183865 Na\n0.000389 0.000419 0.250002 Al\n0.499581 0.249178 0.999965 Al\n0.000419 0.000389 0.750002 Al\n0.249178 0.499581 0.499965 Al\n0.750845 0.499686 0.500162 Ga\n0.499686 0.750845 0.000162 Ga\n0.752231 0.002211 0.000266 Si\n0.002211 0.752231 0.500266 Si\n0.497552 0.498080 0.250013 Si\n0.002188 0.247789 0.499722 Si\n0.498080 0.497552 0.750013 Si\n0.247789 0.002188 0.999722 Si\n0.499855 0.000137 0.499981 Br\n0.000137 0.499855 0.999981 Br\n0.656579 0.862208 0.065185 O\n0.943288 0.850048 0.359473 O\n0.638523 0.564383 0.343449 O\n0.650293 0.140113 0.941889 O\n0.943100 0.150040 0.640243 O\n0.637356 0.431381 0.654123 O\n0.349617 0.139831 0.058276 O\n0.061140 0.147679 0.360894 O\n0.360330 0.438497 0.352044 O\n0.343388 0.862374 0.934647 O\n0.060940 0.852394 0.639362 O\n0.359120 0.557337 0.650284 O\n0.862208 0.656579 0.565185 O\n0.850048 0.943288 0.859473 O\n0.564383 0.638523 0.843449 O\n0.140113 0.650293 0.441889 O\n0.150040 0.943100 0.140243 O\n0.431381 0.637356 0.154123 O\n0.139831 0.349617 0.558276 O\n0.147679 0.061140 0.860894 O\n0.438497 0.360330 0.852044 O\n0.862374 0.343388 0.434647 O\n0.852394 0.060940 0.139362 O\n0.557337 0.359120 0.150284 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Al",
"Ga",
"Si",
"Br",
"O"
],
"chemical_system": "Al-Br-Ga-Na-O-Si",
"density": 2.5551609036261937,
"density_atomic": 0.06189477880683696,
"volume": 743.1967750229489,
"volume_molar": 9.729642590361415,
"formula_full": "Na8 Al4 Ga2 Si6 Br2 O24",
"formula_reduced": "Na4Al2GaSi3BrO12",
"formula_anonymous": "ABC2D3E4F12",
"energy": -320.94390343,
"energy_per_atom": -6.977041378913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.38790343,
"band_gap": 4.4147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.733000Z",
"spacegroup": 9
},
{
"id": "mp-755040",
"created_at": "2022-09-04T14:42:37.637672Z",
"structure_string": "Cu8 O12\n1.0\n3.599526 0.000000 0.000000\n0.000000 7.757067 0.000000\n0.000000 3.919648 9.654597\nCu O\n8 12\ndirect\n0.999734 0.484565 0.872797 Cu\n0.750601 0.138416 0.259030 Cu\n0.499734 0.515435 0.627203 Cu\n0.250601 0.861584 0.240970 Cu\n0.749399 0.138416 0.759030 Cu\n0.500266 0.484565 0.372797 Cu\n0.249399 0.861584 0.740970 Cu\n0.000266 0.515435 0.127203 Cu\n0.796144 0.366272 0.045171 O\n0.195935 0.644626 0.703288 O\n0.695935 0.355374 0.796712 O\n0.253123 0.071081 0.292426 O\n0.753123 0.928919 0.207574 O\n0.703856 0.366272 0.545171 O\n0.296144 0.633728 0.454829 O\n0.246877 0.071081 0.792426 O\n0.746877 0.928919 0.707574 O\n0.304065 0.644626 0.203288 O\n0.804065 0.355374 0.296712 O\n0.203856 0.633728 0.954829 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 4.314136874571602,
"density_atomic": 0.07419130118520312,
"volume": 269.5733823305534,
"volume_molar": 8.117044267719447,
"formula_full": "Cu8 O12",
"formula_reduced": "Cu2O3",
"formula_anonymous": "A2B3",
"energy": -107.90971944,
"energy_per_atom": -5.395485972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.66571944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.842911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.264000Z",
"spacegroup": 14
},
{
"id": "mp-1079691",
"created_at": "2022-09-04T14:42:38.218321Z",
"structure_string": "Ce2 Al2 H4 Ir2\n1.0\n2.181141 -3.777847 0.000000\n2.181141 3.777847 0.000000\n0.000000 0.000000 8.287964\nCe Al H Ir\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.044955 H\n0.666667 0.333333 0.955045 H\n0.666667 0.333333 0.544955 H\n0.333333 0.666667 0.455045 H\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Al",
"H",
"Ir"
],
"chemical_system": "Al-Ce-H-Ir",
"density": 8.785726081521927,
"density_atomic": 0.0732139842599076,
"volume": 136.58592823606318,
"volume_molar": 8.22539685672831,
"formula_full": "Ce2 Al2 H4 Ir2",
"formula_reduced": "CeAlH2Ir",
"formula_anonymous": "ABCD2",
"energy": -57.08420783999999,
"energy_per_atom": -5.708420783999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.08420783999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6436512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.433000Z",
"spacegroup": 194
},
{
"id": "mp-1196608",
"created_at": "2022-09-04T14:42:26.972947Z",
"structure_string": "Nd12 Tl2 Fe26\n1.0\n8.075368 0.000000 0.000000\n0.000000 8.075368 0.000000\n-4.037684 -4.037684 11.727986\nNd Tl Fe\n12 2 26\ndirect\n0.604836 0.604836 0.209672 Nd\n0.104836 0.104836 0.209672 Nd\n0.395164 0.395164 0.790328 Nd\n0.895164 0.895164 0.790328 Nd\n0.977840 0.477840 0.630054 Nd\n0.652214 0.152214 0.630054 Nd\n0.152214 0.977840 0.630054 Nd\n0.477840 0.652214 0.630054 Nd\n0.022160 0.522160 0.369946 Nd\n0.347786 0.847786 0.369946 Nd\n0.847786 0.022160 0.369946 Nd\n0.522160 0.347786 0.369946 Nd\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500000 Tl\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710169 0.566066 0.000000 Fe\n0.289831 0.433934 0.000000 Fe\n0.789831 0.066066 0.000000 Fe\n0.210169 0.933934 0.000000 Fe\n0.566066 0.289831 0.000000 Fe\n0.433934 0.710169 0.000000 Fe\n0.066066 0.210169 0.000000 Fe\n0.933934 0.789831 0.000000 Fe\n0.120483 0.620483 0.882795 Fe\n0.762312 0.262312 0.882795 Fe\n0.262312 0.120483 0.882795 Fe\n0.620483 0.762312 0.882795 Fe\n0.879517 0.379517 0.117205 Fe\n0.237688 0.737688 0.117205 Fe\n0.737688 0.879517 0.117205 Fe\n0.379517 0.237688 0.117205 Fe\n0.293287 0.793288 0.812449 Fe\n0.519162 0.019162 0.812449 Fe\n0.019162 0.293287 0.812449 Fe\n0.793288 0.519162 0.812449 Fe\n0.706712 0.206712 0.187551 Fe\n0.480838 0.980838 0.187551 Fe\n0.980838 0.706712 0.187551 Fe\n0.206712 0.480838 0.187551 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Tl",
"Fe"
],
"chemical_system": "Fe-Nd-Tl",
"density": 7.798191315934444,
"density_atomic": 0.05230123057880107,
"volume": 764.8003604758958,
"volume_molar": 11.514338560211463,
"formula_full": "Nd12 Tl2 Fe26",
"formula_reduced": "Nd6TlFe13",
"formula_anonymous": "AB6C13",
"energy": -283.80902463,
"energy_per_atom": -7.09522561575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.80902463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.918467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.484000Z",
"spacegroup": 140
},
{
"id": "mp-558752",
"created_at": "2022-09-04T14:42:26.975006Z",
"structure_string": "Rb8 Ca8 S12 O48\n1.0\n10.751636 0.000000 0.000000\n0.000000 10.751636 0.000000\n0.000000 0.000000 10.751636\nRb Ca S O\n8 8 12 48\ndirect\n0.550244 0.449756 0.949756 Rb\n0.684063 0.184063 0.315937 Rb\n0.449756 0.949756 0.550244 Rb\n0.815937 0.815937 0.815937 Rb\n0.050244 0.050244 0.050244 Rb\n0.949756 0.550244 0.449756 Rb\n0.315937 0.684063 0.184063 Rb\n0.184063 0.315937 0.684063 Rb\n0.168577 0.668577 0.831423 Ca\n0.831423 0.168577 0.668577 Ca\n0.407809 0.092191 0.907809 Ca\n0.668577 0.831423 0.168577 Ca\n0.092191 0.907809 0.407809 Ca\n0.592191 0.592191 0.592191 Ca\n0.907809 0.407809 0.092191 Ca\n0.331423 0.331423 0.331423 Ca\n0.624980 0.510902 0.275956 S\n0.275956 0.624980 0.510902 S\n0.510902 0.275956 0.624980 S\n0.224044 0.375020 0.010902 S\n0.375020 0.010902 0.224044 S\n0.875020 0.489098 0.775956 S\n0.724044 0.124980 0.989098 S\n0.010902 0.224044 0.375020 S\n0.775956 0.875020 0.489098 S\n0.124980 0.989098 0.724044 S\n0.489098 0.775956 0.875020 S\n0.989098 0.724044 0.124980 S\n0.406299 0.141167 0.258085 O\n0.039379 0.809995 0.221165 O\n0.906254 0.827602 0.494848 O\n0.906299 0.358833 0.741915 O\n0.309995 0.278835 0.960621 O\n0.172398 0.994848 0.593746 O\n0.190005 0.721165 0.460621 O\n0.011360 0.067363 0.736873 O\n0.736873 0.011360 0.067363 O\n0.858833 0.758085 0.093701 O\n0.758085 0.093701 0.858833 O\n0.827602 0.494848 0.906254 O\n0.241915 0.593701 0.641167 O\n0.494848 0.906254 0.827602 O\n0.741915 0.906299 0.358833 O\n0.141167 0.258085 0.406299 O\n0.690005 0.778835 0.539379 O\n0.567363 0.763127 0.988640 O\n0.593746 0.172398 0.994848 O\n0.093746 0.327602 0.005152 O\n0.505152 0.406254 0.672398 O\n0.327602 0.005152 0.093746 O\n0.672398 0.505152 0.406254 O\n0.809995 0.221165 0.039379 O\n0.460621 0.190005 0.721165 O\n0.005152 0.093746 0.327602 O\n0.778835 0.539379 0.690005 O\n0.539379 0.690005 0.778835 O\n0.641167 0.241915 0.593701 O\n0.432637 0.263127 0.511360 O\n0.960621 0.309995 0.278835 O\n0.721165 0.460621 0.190005 O\n0.994848 0.593746 0.172398 O\n0.406254 0.672398 0.505152 O\n0.932637 0.236873 0.488640 O\n0.221165 0.039379 0.809995 O\n0.593701 0.641167 0.241915 O\n0.067363 0.736873 0.011360 O\n0.278835 0.960621 0.309995 O\n0.258085 0.406299 0.141167 O\n0.763127 0.988640 0.567363 O\n0.988640 0.567363 0.763127 O\n0.236873 0.488640 0.932637 O\n0.093701 0.858833 0.758085 O\n0.263127 0.511360 0.432637 O\n0.358833 0.741915 0.906299 O\n0.511360 0.432637 0.263127 O\n0.488640 0.932637 0.236873 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-Rb-S",
"density": 2.8820350710904394,
"density_atomic": 0.06114908092314688,
"volume": 1242.8641420713745,
"volume_molar": 9.84829316988218,
"formula_full": "Rb8 Ca8 S12 O48",
"formula_reduced": "Rb2Ca2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -503.61073899,
"energy_per_atom": -6.626457091973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.63473899,
"band_gap": 5.8938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.017000Z",
"spacegroup": 198
},
{
"id": "mp-1048204",
"created_at": "2022-09-04T14:42:26.976726Z",
"structure_string": "Ba2 Bi3 O7\n1.0\n4.370987 0.000000 0.000000\n0.000000 4.392487 0.000000\n0.000000 0.000000 12.358770\nBa Bi O\n2 3 7\ndirect\n0.000000 0.475971 0.207131 Ba\n0.000000 0.475971 0.792869 Ba\n0.500000 0.982988 0.364089 Bi\n0.500000 0.982988 0.635911 Bi\n0.500000 0.983419 0.000000 Bi\n0.000000 0.161403 0.000000 O\n0.500000 0.483520 0.335941 O\n0.500000 0.483520 0.664059 O\n0.000000 0.985973 0.338346 O\n0.000000 0.985973 0.661654 O\n0.500000 0.976727 0.181605 O\n0.500000 0.976727 0.818395 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.093271669550113,
"density_atomic": 0.050572683211725,
"volume": 237.28224879351203,
"volume_molar": 11.90789251736558,
"formula_full": "Ba2 Bi3 O7",
"formula_reduced": "Ba2Bi3O7",
"formula_anonymous": "A2B3C7",
"energy": -73.69825358,
"energy_per_atom": -6.141521131666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.88925358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.953000Z",
"spacegroup": 25
},
{
"id": "mp-1195262",
"created_at": "2022-09-04T14:42:26.978525Z",
"structure_string": "Ag4 Bi4 I16 O48\n1.0\n2.844328 16.075969 0.000000\n-2.844328 16.075969 0.000000\n0.000000 0.137052 12.880753\nAg Bi I O\n4 4 16 48\ndirect\n0.573169 0.153015 0.283519 Ag\n0.153015 0.573169 0.783519 Ag\n0.701168 0.170619 0.870743 Ag\n0.170619 0.701168 0.370743 Ag\n0.764953 0.195236 0.164671 Bi\n0.195236 0.764953 0.664671 Bi\n0.956555 0.589402 0.165748 Bi\n0.589402 0.956555 0.665748 Bi\n0.317440 0.793891 0.257904 I\n0.793891 0.317440 0.757904 I\n0.910374 0.279177 0.026410 I\n0.279177 0.910374 0.526410 I\n0.299191 0.697216 0.956586 I\n0.697216 0.299191 0.456586 I\n0.149345 0.637897 0.124697 I\n0.637897 0.149345 0.624697 I\n0.635215 0.035434 0.963052 I\n0.035434 0.635215 0.463052 I\n0.428655 0.962809 0.067605 I\n0.962809 0.428655 0.567605 I\n0.834223 0.479272 0.298134 I\n0.479272 0.834223 0.798134 I\n0.453254 0.055656 0.371242 I\n0.055656 0.453254 0.871242 I\n0.075602 0.945982 0.288158 O\n0.945982 0.075602 0.788158 O\n0.503438 0.600096 0.373123 O\n0.600096 0.503438 0.873123 O\n0.483652 0.576040 0.162033 O\n0.576040 0.483652 0.662033 O\n0.988092 0.106147 0.087351 O\n0.106147 0.988092 0.587351 O\n0.109276 0.154534 0.106001 O\n0.154534 0.109276 0.606001 O\n0.084898 0.106247 0.907055 O\n0.106247 0.084898 0.407055 O\n0.066307 0.859690 0.031924 O\n0.859690 0.066307 0.531924 O\n0.564184 0.390390 0.001091 O\n0.390390 0.564184 0.501091 O\n0.292535 0.640285 0.839701 O\n0.640285 0.292535 0.339701 O\n0.940362 0.891680 0.210795 O\n0.891680 0.940362 0.710795 O\n0.424273 0.419538 0.184687 O\n0.419538 0.424273 0.684687 O\n0.173216 0.518031 0.200433 O\n0.518031 0.173216 0.700433 O\n0.731241 0.930840 0.099615 O\n0.930840 0.731241 0.599615 O\n0.423272 0.319341 0.972480 O\n0.319341 0.423272 0.472480 O\n0.884858 0.864688 0.917143 O\n0.864688 0.884858 0.417143 O\n0.676228 0.803565 0.039709 O\n0.803565 0.676228 0.539709 O\n0.259603 0.141587 0.947542 O\n0.141587 0.259603 0.447542 O\n0.259661 0.183469 0.160540 O\n0.183469 0.259661 0.660540 O\n0.756146 0.654316 0.242053 O\n0.654316 0.756146 0.742053 O\n0.635795 0.605411 0.215498 O\n0.605411 0.635795 0.715498 O\n0.659127 0.648885 0.417325 O\n0.648885 0.659127 0.917325 O\n0.697877 0.881778 0.300817 O\n0.881778 0.697877 0.800817 O\n0.207549 0.345576 0.316419 O\n0.345576 0.207549 0.816419 O\n0.462695 0.109066 0.489307 O\n0.109066 0.462695 0.989307 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"I",
"O"
],
"chemical_system": "Ag-Bi-I-O",
"density": 5.73153553563091,
"density_atomic": 0.06112296480896988,
"volume": 1177.9533310438158,
"volume_molar": 9.852501067023246,
"formula_full": "Ag4 Bi4 I16 O48",
"formula_reduced": "AgBi(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -355.44695556,
"energy_per_atom": -4.936763271666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.47095556,
"band_gap": 2.4344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.311000Z",
"spacegroup": 9
},
{
"id": "mp-765497",
"created_at": "2022-09-04T14:42:26.986055Z",
"structure_string": "Li4 V4 F16\n1.0\n5.044558 0.000000 0.000000\n0.000000 7.454814 0.000000\n0.000000 1.622830 7.603807\nLi V F\n4 4 16\ndirect\n0.256447 0.359281 0.374751 Li\n0.243553 0.859281 0.374751 Li\n0.756447 0.140719 0.625249 Li\n0.743553 0.640719 0.625249 Li\n0.745537 0.191066 0.182908 V\n0.754463 0.691066 0.182908 V\n0.245537 0.308934 0.817092 V\n0.254463 0.808934 0.817092 V\n0.055769 0.305131 0.042160 F\n0.444231 0.805131 0.042160 F\n0.591161 0.440362 0.193324 F\n0.437872 0.093528 0.313704 F\n0.908839 0.940362 0.193324 F\n0.062128 0.593528 0.313704 F\n0.936380 0.199873 0.398411 F\n0.563620 0.699873 0.398411 F\n0.436380 0.300127 0.601589 F\n0.063620 0.800127 0.601589 F\n0.937872 0.406472 0.686296 F\n0.091161 0.059638 0.806676 F\n0.562128 0.906472 0.686296 F\n0.408839 0.559638 0.806676 F\n0.555769 0.194869 0.957840 F\n0.944231 0.694869 0.957840 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.109719132590235,
"density_atomic": 0.08393058009522011,
"volume": 285.95060313859085,
"volume_molar": 7.17514492711455,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -151.57388617,
"energy_per_atom": -6.315578590416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.38188617,
"band_gap": 1.8087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.306000Z",
"spacegroup": 14
},
{
"id": "mp-558370",
"created_at": "2022-09-04T14:42:27.032403Z",
"structure_string": "Ca6 Ti2 Be4 Si4 As12 O40\n1.0\n4.216184 -7.302645 0.000000\n4.216184 7.302645 0.000000\n0.000000 0.000000 15.499990\nCa Ti Be Si As O\n6 2 4 4 12 40\ndirect\n0.593427 0.000000 0.250000 Ca\n0.593427 0.593427 0.750000 Ca\n0.406573 0.000000 0.750000 Ca\n0.000000 0.593427 0.250000 Ca\n0.406573 0.406573 0.250000 Ca\n0.000000 0.406573 0.750000 Ca\n0.000000 0.000000 0.250000 Ti\n0.000000 0.000000 0.750000 Ti\n0.333333 0.666667 0.130708 Be\n0.666667 0.333333 0.869292 Be\n0.666667 0.333333 0.369292 Be\n0.333333 0.666667 0.630708 Be\n0.333333 0.666667 0.927126 Si\n0.333333 0.666667 0.427126 Si\n0.666667 0.333333 0.072874 Si\n0.666667 0.333333 0.572874 Si\n0.296303 0.018654 0.395842 As\n0.981346 0.703697 0.895842 As\n0.981346 0.277649 0.395842 As\n0.018654 0.722351 0.604158 As\n0.277649 0.296303 0.604158 As\n0.722351 0.018654 0.895842 As\n0.296303 0.277649 0.895842 As\n0.018654 0.296303 0.104158 As\n0.703697 0.722351 0.104158 As\n0.703697 0.981346 0.604158 As\n0.722351 0.703697 0.395842 As\n0.277649 0.981346 0.104158 As\n0.885330 0.779115 0.676064 O\n0.279664 0.465094 0.674875 O\n0.465094 0.279664 0.825125 O\n0.129194 0.597252 0.883349 O\n0.597252 0.468058 0.116651 O\n0.402748 0.531942 0.883349 O\n0.220885 0.106215 0.676064 O\n0.720336 0.185430 0.825125 O\n0.468058 0.597252 0.383349 O\n0.870806 0.468058 0.616651 O\n0.129194 0.531942 0.383349 O\n0.666667 0.333333 0.470648 O\n0.893785 0.114670 0.676064 O\n0.402748 0.870806 0.383349 O\n0.106215 0.220885 0.823936 O\n0.666667 0.333333 0.970648 O\n0.720336 0.534906 0.325125 O\n0.465094 0.185430 0.325125 O\n0.114670 0.893785 0.823936 O\n0.185430 0.720336 0.674875 O\n0.534906 0.720336 0.174875 O\n0.220885 0.114670 0.176064 O\n0.534906 0.814570 0.674875 O\n0.885330 0.106215 0.176064 O\n0.333333 0.666667 0.029352 O\n0.279664 0.814570 0.174875 O\n0.814570 0.279664 0.325125 O\n0.106215 0.885330 0.323936 O\n0.114670 0.220885 0.323936 O\n0.333333 0.666667 0.529352 O\n0.468058 0.870806 0.883349 O\n0.531942 0.129194 0.116651 O\n0.814570 0.534906 0.825125 O\n0.185430 0.465094 0.174875 O\n0.531942 0.402748 0.616651 O\n0.597252 0.129194 0.616651 O\n0.779115 0.885330 0.823936 O\n0.870806 0.402748 0.116651 O\n0.779115 0.893785 0.323936 O\n0.893785 0.779115 0.176064 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Be",
"Si",
"As",
"O"
],
"chemical_system": "As-Be-Ca-O-Si-Ti",
"density": 3.5206155548786606,
"density_atomic": 0.07124391129495773,
"volume": 954.4675294211798,
"volume_molar": 8.45284972503498,
"formula_full": "Ca6 Ti2 Be4 Si4 As12 O40",
"formula_reduced": "Ca3TiBe2Si2(As3O10)2",
"formula_anonymous": "AB2C2D3E6F20",
"energy": -499.5508014,
"energy_per_atom": -7.3463353147058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.0708014,
"band_gap": 2.6362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.694000Z",
"spacegroup": 165
},
{
"id": "mp-850945",
"created_at": "2022-09-04T14:42:27.041377Z",
"structure_string": "Li47 Ni8 O32\n1.0\n9.160415 0.000000 0.000000\n0.001812 9.402270 0.000000\n0.011606 0.033923 9.423171\nLi Ni O\n47 8 32\ndirect\n0.117003 0.148339 0.364604 Li\n0.119986 0.648171 0.132939 Li\n0.116317 0.115298 0.604137 Li\n0.115227 0.613396 0.894127 Li\n0.121509 0.364854 0.612447 Li\n0.121454 0.860350 0.887314 Li\n0.133789 0.882015 0.351320 Li\n0.116723 0.378287 0.142242 Li\n0.133906 0.106200 0.125614 Li\n0.137624 0.612266 0.377992 Li\n0.161166 0.371732 0.881631 Li\n0.160496 0.875309 0.617666 Li\n0.333277 0.374705 0.380654 Li\n0.340840 0.874233 0.116767 Li\n0.365184 0.608079 0.871038 Li\n0.366255 0.108273 0.627788 Li\n0.366833 0.880433 0.851219 Li\n0.367121 0.381022 0.647383 Li\n0.379968 0.861461 0.385559 Li\n0.378778 0.361829 0.114894 Li\n0.383854 0.114455 0.106952 Li\n0.386020 0.613898 0.392543 Li\n0.384465 0.147060 0.868665 Li\n0.383019 0.647674 0.630387 Li\n0.603577 0.351252 0.369810 Li\n0.617492 0.848789 0.129532 Li\n0.615941 0.383527 0.608869 Li\n0.615998 0.887059 0.892300 Li\n0.617860 0.640868 0.883561 Li\n0.619984 0.138060 0.613827 Li\n0.633615 0.620246 0.348319 Li\n0.632266 0.114741 0.147978 Li\n0.634511 0.890967 0.370612 Li\n0.649769 0.391056 0.125435 Li\n0.661156 0.126402 0.882820 Li\n0.658748 0.626525 0.618443 Li\n0.840833 0.119740 0.385334 Li\n0.845662 0.607849 0.115718 Li\n0.868129 0.391189 0.635976 Li\n0.866864 0.892833 0.871167 Li\n0.863863 0.621817 0.851583 Li\n0.864656 0.120242 0.652261 Li\n0.881738 0.641732 0.390416 Li\n0.881266 0.154029 0.114200 Li\n0.884909 0.884526 0.391507 Li\n0.884552 0.361120 0.896819 Li\n0.883931 0.853940 0.630081 Li\n0.101189 0.120919 0.867263 Ni\n0.098826 0.623817 0.633317 Ni\n0.401318 0.122590 0.368747 Ni\n0.402397 0.621799 0.130120 Ni\n0.598057 0.378322 0.869071 Ni\n0.598422 0.877636 0.629616 Ni\n0.887277 0.376468 0.360087 Ni\n0.899535 0.877442 0.130578 Ni\n0.011025 0.484175 0.762924 O\n0.010825 0.984483 0.735213 O\n0.027943 0.250720 0.006922 O\n0.020201 0.759183 0.491045 O\n0.250901 0.007174 0.980392 O\n0.249252 0.511101 0.520323 O\n0.235907 0.233613 0.735603 O\n0.236050 0.735145 0.759999 O\n0.264291 0.232774 0.240031 O\n0.264785 0.734099 0.260291 O\n0.251198 0.009721 0.480837 O\n0.249498 0.510013 0.019768 O\n0.479377 0.257569 0.510542 O\n0.479496 0.758760 0.988677 O\n0.490053 0.982520 0.238971 O\n0.489300 0.484352 0.261183 O\n0.510394 0.516919 0.736034 O\n0.510968 0.016382 0.760084 O\n0.521581 0.240914 0.011002 O\n0.521287 0.741711 0.488995 O\n0.739061 0.499327 0.975197 O\n0.749217 0.990488 0.518321 O\n0.735999 0.265432 0.741027 O\n0.735998 0.767578 0.758042 O\n0.758337 0.261819 0.256145 O\n0.766244 0.762445 0.259830 O\n0.754995 0.486855 0.477056 O\n0.751774 0.992187 0.018677 O\n0.981568 0.739776 0.992207 O\n0.977425 0.253658 0.497415 O\n0.992613 0.511657 0.259198 O\n0.988080 0.016532 0.261336 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 2.675657662323291,
"density_atomic": 0.10719494671461435,
"volume": 811.6054223304064,
"volume_molar": 5.617933442359718,
"formula_full": "Li47 Ni8 O32",
"formula_reduced": "Li47(NiO4)8",
"formula_anonymous": "A8B32C47",
"energy": -458.3100010400001,
"energy_per_atom": -5.267931046436782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.99800104,
"band_gap": 1.067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0383435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.507000Z",
"spacegroup": 1
},
{
"id": "mp-1275494",
"created_at": "2022-09-04T14:42:26.999986Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n1.682046 -5.653210 -0.022743\n0.010383 3.056231 -4.985221\n8.738964 5.633643 -0.012150\nLi Cr Co O\n6 2 6 16\ndirect\n0.252501 0.251597 0.250806 Li\n0.747518 0.748519 0.749182 Li\n0.746216 0.748624 0.249581 Li\n0.253705 0.251382 0.750392 Li\n0.247669 0.743855 0.249822 Li\n0.752327 0.256083 0.750173 Li\n0.000228 0.000161 0.000261 Cr\n0.500089 0.499817 0.499914 Cr\n0.000045 0.999945 0.500005 Co\n0.000059 0.499950 0.499986 Co\n0.500008 0.999792 0.499971 Co\n0.500002 0.500183 0.999964 Co\n0.499904 0.999994 0.999915 Co\n0.999970 0.500159 0.999962 Co\n0.374019 0.633478 0.115870 O\n0.874553 0.142656 0.613169 O\n0.125440 0.857304 0.386808 O\n0.625839 0.366565 0.884145 O\n0.349508 0.115810 0.107832 O\n0.859873 0.639202 0.607161 O\n0.867433 0.631861 0.106053 O\n0.387568 0.144626 0.608847 O\n0.878927 0.119224 0.108122 O\n0.379796 0.615633 0.609294 O\n0.620111 0.384232 0.390629 O\n0.120839 0.880940 0.891845 O\n0.612828 0.855363 0.391130 O\n0.132506 0.368134 0.894114 O\n0.140165 0.360687 0.392816 O\n0.650352 0.884226 0.892228 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.2645954791671805,
"density_atomic": 0.10201688267718052,
"volume": 294.0689738082979,
"volume_molar": 5.903082511407746,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.65205066,
"energy_per_atom": -6.755068355333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.83405066,
"band_gap": 0.3643,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.156000Z",
"spacegroup": 15
}
]
}