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&page=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12176",
"results": [
{
"id": "mp-555230",
"created_at": "2022-09-04T14:46:04.582321Z",
"structure_string": "Rb8 Y4 Ga4 Si16 O48\n1.0\n3.681697 13.634055 0.000000\n-3.681697 13.634055 0.000000\n0.000000 8.249944 12.582289\nRb Y Ga Si O\n8 4 4 16 48\ndirect\n0.298062 0.770787 0.548538 Rb\n0.313175 0.304202 0.965774 Rb\n0.304202 0.313175 0.465774 Rb\n0.229213 0.701938 0.951462 Rb\n0.701938 0.229213 0.451462 Rb\n0.770787 0.298062 0.048538 Rb\n0.695798 0.686825 0.534226 Rb\n0.686825 0.695798 0.034226 Rb\n0.486172 0.050949 0.749908 Y\n0.513828 0.949051 0.250092 Y\n0.949051 0.513828 0.750092 Y\n0.050949 0.486172 0.249908 Y\n0.771152 0.368309 0.774306 Ga\n0.368309 0.771152 0.274306 Ga\n0.228848 0.631691 0.225694 Ga\n0.631691 0.228848 0.725694 Ga\n0.139438 0.186872 0.203298 Si\n0.186872 0.139438 0.703298 Si\n0.859124 0.803565 0.010666 Si\n0.759226 0.480287 0.338764 Si\n0.240774 0.519713 0.661236 Si\n0.196435 0.140876 0.489334 Si\n0.289843 0.834951 0.077446 Si\n0.519713 0.240774 0.161236 Si\n0.480287 0.759226 0.838764 Si\n0.165049 0.710157 0.422554 Si\n0.834951 0.289843 0.577446 Si\n0.803565 0.859124 0.510666 Si\n0.140876 0.196435 0.989334 Si\n0.813128 0.860562 0.296702 Si\n0.710157 0.165049 0.922554 Si\n0.860562 0.813128 0.796702 Si\n0.176212 0.834421 0.378921 O\n0.758488 0.796080 0.296864 O\n0.253210 0.563577 0.532572 O\n0.329998 0.952403 0.228720 O\n0.350690 0.074722 0.923061 O\n0.706728 0.428735 0.658102 O\n0.293272 0.571265 0.341898 O\n0.437145 0.417632 0.165164 O\n0.571265 0.293272 0.841898 O\n0.915093 0.729355 0.913100 O\n0.582368 0.562855 0.334836 O\n0.428735 0.706728 0.158102 O\n0.044873 0.728102 0.703316 O\n0.241512 0.203920 0.703136 O\n0.938533 0.865154 0.443539 O\n0.203920 0.241512 0.203136 O\n0.417632 0.437145 0.665164 O\n0.955127 0.271898 0.296684 O\n0.619491 0.032273 0.577867 O\n0.952403 0.329998 0.728720 O\n0.796080 0.758488 0.796864 O\n0.238816 0.386178 0.725807 O\n0.649310 0.925278 0.076939 O\n0.563577 0.253210 0.032572 O\n0.061467 0.134846 0.556461 O\n0.270645 0.084907 0.586900 O\n0.728102 0.044873 0.203316 O\n0.134846 0.061467 0.056461 O\n0.925278 0.649310 0.576939 O\n0.380509 0.967727 0.422133 O\n0.761184 0.613822 0.274193 O\n0.436423 0.746790 0.967428 O\n0.047597 0.670002 0.271280 O\n0.271898 0.955127 0.796684 O\n0.746790 0.436423 0.467428 O\n0.032273 0.619491 0.077867 O\n0.562855 0.582368 0.834836 O\n0.613822 0.761184 0.774193 O\n0.670002 0.047597 0.771280 O\n0.074722 0.350690 0.423061 O\n0.865154 0.938533 0.943539 O\n0.165579 0.823788 0.121079 O\n0.729355 0.915093 0.413100 O\n0.084907 0.270645 0.086900 O\n0.967727 0.380509 0.922133 O\n0.386178 0.238816 0.225807 O\n0.823788 0.165579 0.621079 O\n0.834421 0.176212 0.878921 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ga",
"Si",
"O"
],
"chemical_system": "Ga-O-Rb-Si-Y",
"density": 3.333240036561748,
"density_atomic": 0.06333259013630092,
"volume": 1263.1727176770821,
"volume_molar": 9.508754887553911,
"formula_full": "Rb8 Y4 Ga4 Si16 O48",
"formula_reduced": "Rb2YGa(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -621.22342565,
"energy_per_atom": -7.765292820625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.24742565,
"band_gap": 4.2361,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.467000Z",
"spacegroup": 15
},
{
"id": "mp-258",
"created_at": "2022-09-04T14:46:04.586264Z",
"structure_string": "Zr2 V4\n1.0\n0.000000 3.680167 3.680167\n3.680167 0.000000 3.680167\n3.680167 3.680167 0.000000\nZr V\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.625000 0.625000 0.125000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"V"
],
"chemical_system": "V-Zr",
"density": 6.4334589517749015,
"density_atomic": 0.060189214365081525,
"volume": 99.68563410059843,
"volume_molar": 10.005348671727662,
"formula_full": "Zr2 V4",
"formula_reduced": "ZrV2",
"formula_anonymous": "AB2",
"energy": -53.13786662,
"energy_per_atom": -8.856311103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.13786662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0470226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.118000Z",
"spacegroup": 227
},
{
"id": "mp-1200775",
"created_at": "2022-09-04T14:46:04.588466Z",
"structure_string": "Al8 Si8 Pb4 O40\n1.0\n5.910828 0.000000 0.000000\n0.000000 9.055960 0.000000\n0.000000 0.000000 13.245722\nAl Si Pb O\n8 8 4 40\ndirect\n0.258445 0.751907 0.999141 Al\n0.241555 0.251907 0.500859 Al\n0.741555 0.248093 0.499141 Al\n0.758445 0.748093 0.000859 Al\n0.741555 0.248093 0.000859 Al\n0.758445 0.748093 0.499141 Al\n0.258445 0.751907 0.500859 Al\n0.241555 0.251907 0.999141 Al\n0.510932 0.514225 0.870104 Si\n0.989068 0.014225 0.629896 Si\n0.489068 0.485775 0.370104 Si\n0.010932 0.985775 0.129896 Si\n0.489068 0.485775 0.129896 Si\n0.010932 0.985775 0.370104 Si\n0.510932 0.514225 0.629896 Si\n0.989068 0.014225 0.870104 Si\n0.516176 0.867278 0.250000 Pb\n0.983824 0.367278 0.250000 Pb\n0.483824 0.132722 0.750000 Pb\n0.016176 0.632722 0.750000 Pb\n0.475149 0.527024 0.250000 O\n0.024851 0.027024 0.250000 O\n0.524851 0.472976 0.750000 O\n0.975149 0.972976 0.750000 O\n0.783067 0.885523 0.392082 O\n0.716933 0.385523 0.107918 O\n0.216933 0.114477 0.892082 O\n0.283067 0.614477 0.607918 O\n0.216933 0.114477 0.607918 O\n0.283067 0.614477 0.892082 O\n0.783067 0.885523 0.107918 O\n0.716933 0.385523 0.392082 O\n0.496085 0.354904 0.929793 O\n0.003915 0.854904 0.570207 O\n0.503915 0.645096 0.429793 O\n0.996085 0.145096 0.070207 O\n0.503915 0.645096 0.070207 O\n0.996085 0.145096 0.429793 O\n0.496085 0.354904 0.570207 O\n0.003915 0.854904 0.929793 O\n0.509785 0.843505 0.937481 O\n0.990215 0.343505 0.562519 O\n0.490215 0.156495 0.437481 O\n0.009785 0.656495 0.062519 O\n0.490215 0.156495 0.062519 O\n0.009785 0.656495 0.437481 O\n0.509785 0.843505 0.562519 O\n0.990215 0.343505 0.937481 O\n0.555611 0.117320 0.250000 O\n0.944389 0.617320 0.250000 O\n0.444389 0.882680 0.750000 O\n0.055611 0.382680 0.750000 O\n0.241686 0.891180 0.103879 O\n0.258314 0.391180 0.396121 O\n0.758314 0.108820 0.603879 O\n0.741686 0.608820 0.896121 O\n0.758314 0.108820 0.896121 O\n0.741686 0.608820 0.603879 O\n0.241686 0.891180 0.396121 O\n0.258314 0.391180 0.103879 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Al",
"Si",
"Pb",
"O"
],
"chemical_system": "Al-O-Pb-Si",
"density": 4.471648072734914,
"density_atomic": 0.08462385333729879,
"volume": 709.0199469037227,
"volume_molar": 7.1163632031699064,
"formula_full": "Al8 Si8 Pb4 O40",
"formula_reduced": "Al2Si2PbO10",
"formula_anonymous": "AB2C2D10",
"energy": -432.0086818,
"energy_per_atom": -7.2001446966666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.5286818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0214004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.456000Z",
"spacegroup": 62
},
{
"id": "mp-567891",
"created_at": "2022-09-04T14:46:04.597104Z",
"structure_string": "Nd1 Ag2\n1.0\n2.419978 -4.191525 0.000000\n2.419978 4.191525 0.000000\n0.000000 0.000000 3.565664\nNd Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.500000 Ag\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nd",
"Ag"
],
"chemical_system": "Ag-Nd",
"density": 8.263644947431246,
"density_atomic": 0.04147318262536705,
"volume": 72.33590021531292,
"volume_molar": 14.520565769930958,
"formula_full": "Nd1 Ag2",
"formula_reduced": "NdAg2",
"formula_anonymous": "AB2",
"energy": -11.25205098,
"energy_per_atom": -3.75068366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.25205098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.966000Z",
"spacegroup": 191
},
{
"id": "mp-756353",
"created_at": "2022-09-04T14:46:04.600684Z",
"structure_string": "Li1 Fe3 O2 F6\n1.0\n-5.273754 0.000000 0.000000\n1.091979 5.244231 0.000000\n-0.199313 -1.956011 -5.721163\nLi Fe O F\n1 3 2 6\ndirect\n0.009582 0.979099 0.994543 Li\n0.260450 0.493046 0.878497 Fe\n0.743234 0.483031 0.127294 Fe\n0.246939 0.538614 0.375698 Fe\n0.374412 0.305188 0.076455 O\n0.103097 0.702005 0.165029 O\n0.901128 0.245350 0.847015 F\n0.896010 0.280395 0.296300 F\n0.327668 0.303266 0.554863 F\n0.636502 0.702373 0.942276 F\n0.155195 0.733655 0.706605 F\n0.613623 0.722439 0.417130 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.363132643498056,
"density_atomic": 0.07583946200934352,
"volume": 158.22897053939522,
"volume_molar": 7.940642774151093,
"formula_full": "Li1 Fe3 O2 F6",
"formula_reduced": "LiFe3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -77.19311818,
"energy_per_atom": -6.432759848333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.27911818,
"band_gap": 2.0151,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0020952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.158000Z",
"spacegroup": 1
},
{
"id": "mp-1199509",
"created_at": "2022-09-04T14:46:04.609619Z",
"structure_string": "Mg8 As4 O20\n1.0\n6.170215 0.000000 0.000000\n0.000000 8.420984 0.000000\n0.000000 0.000000 8.461680\nMg As O\n8 4 20\ndirect\n0.252968 0.500000 0.500000 Mg\n0.247032 0.000000 0.000000 Mg\n0.747032 0.500000 0.500000 Mg\n0.752968 0.000000 0.000000 Mg\n0.500000 0.870876 0.356121 Mg\n0.500000 0.129124 0.643879 Mg\n0.000000 0.629124 0.856121 Mg\n0.000000 0.370876 0.143879 Mg\n0.000000 0.751526 0.244186 As\n0.000000 0.248474 0.755814 As\n0.500000 0.748474 0.744186 As\n0.500000 0.251526 0.255814 As\n0.000000 0.642689 0.416665 O\n0.000000 0.357311 0.583335 O\n0.500000 0.857311 0.916665 O\n0.500000 0.142689 0.083335 O\n0.500000 0.641491 0.415962 O\n0.500000 0.358509 0.584038 O\n0.000000 0.858509 0.915962 O\n0.000000 0.141491 0.084038 O\n0.000000 0.610646 0.097561 O\n0.000000 0.389354 0.902439 O\n0.500000 0.889354 0.597561 O\n0.500000 0.110646 0.402439 O\n0.225022 0.870291 0.223249 O\n0.225022 0.129709 0.776751 O\n0.274978 0.629709 0.723249 O\n0.274978 0.370291 0.276751 O\n0.774978 0.129709 0.776751 O\n0.774978 0.870291 0.223249 O\n0.725022 0.370291 0.276751 O\n0.725022 0.629709 0.723249 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.0747853083515015,
"density_atomic": 0.072783048436718,
"volume": 439.6628155500074,
"volume_molar": 8.274098006812691,
"formula_full": "Mg8 As4 O20",
"formula_reduced": "Mg2AsO5",
"formula_anonymous": "AB2C5",
"energy": -204.31142304,
"energy_per_atom": -6.38473197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.57142304,
"band_gap": 0.7383000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.621000Z",
"spacegroup": 58
},
{
"id": "mp-1182492",
"created_at": "2022-09-04T14:46:04.618715Z",
"structure_string": "Fe8 Te8 S4 O52\n1.0\n7.786528 0.000000 0.000000\n0.000000 9.719316 0.000000\n0.000000 0.000000 14.961554\nFe Te S O\n8 8 4 52\ndirect\n0.453135 0.792405 0.492775 Fe\n0.546865 0.292405 0.507225 Fe\n0.953135 0.292405 0.007225 Fe\n0.046865 0.792405 0.992775 Fe\n0.461864 0.791264 0.968700 Fe\n0.538136 0.291264 0.031300 Fe\n0.961864 0.291264 0.531300 Fe\n0.038136 0.791264 0.468700 Fe\n0.284509 0.499220 0.894536 Te\n0.715491 0.999220 0.105464 Te\n0.784509 0.999220 0.605464 Te\n0.215491 0.499220 0.394536 Te\n0.297804 0.054450 0.593033 Te\n0.702196 0.554450 0.406967 Te\n0.797804 0.554450 0.906967 Te\n0.202196 0.054450 0.093033 Te\n0.212682 0.746284 0.661279 S\n0.787318 0.246284 0.338721 S\n0.712682 0.246284 0.838721 S\n0.287318 0.746284 0.161279 S\n0.468329 0.895555 0.851677 O\n0.531671 0.395555 0.148323 O\n0.968329 0.395555 0.648323 O\n0.031671 0.895555 0.351677 O\n0.470219 0.337001 0.614696 O\n0.529781 0.837001 0.385304 O\n0.970219 0.837001 0.885304 O\n0.029781 0.337001 0.114696 O\n0.250829 0.918166 0.500796 O\n0.749171 0.418166 0.499204 O\n0.750829 0.418166 0.999204 O\n0.249171 0.918166 0.000796 O\n0.249377 0.680135 0.938385 O\n0.750623 0.180135 0.061615 O\n0.749377 0.180135 0.561615 O\n0.250623 0.680135 0.438385 O\n0.151336 0.411846 0.501825 O\n0.848664 0.911846 0.498175 O\n0.651336 0.911846 0.998175 O\n0.348664 0.411846 0.001825 O\n0.062193 0.118360 0.588892 O\n0.937807 0.618360 0.411108 O\n0.562193 0.618360 0.911108 O\n0.437807 0.118360 0.088892 O\n0.035761 0.451910 0.917193 O\n0.964239 0.951910 0.082807 O\n0.535761 0.951910 0.582807 O\n0.464239 0.451910 0.417193 O\n0.128757 0.167828 0.995000 O\n0.871243 0.667828 0.005000 O\n0.628757 0.667828 0.505000 O\n0.371243 0.167828 0.495000 O\n0.055664 0.737534 0.603964 O\n0.944336 0.237534 0.396036 O\n0.555664 0.237534 0.896036 O\n0.444336 0.737534 0.103964 O\n0.369240 0.706132 0.610295 O\n0.630760 0.206132 0.389705 O\n0.869240 0.206132 0.889705 O\n0.130760 0.706132 0.110295 O\n0.232672 0.902978 0.688011 O\n0.767328 0.402978 0.311989 O\n0.732672 0.402978 0.811989 O\n0.267328 0.902978 0.188011 O\n0.198244 0.668410 0.742154 O\n0.801756 0.168410 0.257846 O\n0.698244 0.168410 0.757846 O\n0.301756 0.668410 0.242154 O\n0.368269 0.172901 0.685994 O\n0.631731 0.672901 0.314006 O\n0.868269 0.672901 0.814006 O\n0.131731 0.172901 0.185994 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Fe",
"Te",
"S",
"O"
],
"chemical_system": "Fe-O-S-Te",
"density": 3.5604405994417374,
"density_atomic": 0.0635881573170779,
"volume": 1132.2863098702016,
"volume_molar": 9.470538248137961,
"formula_full": "Fe8 Te8 S4 O52",
"formula_reduced": "Fe2Te2SO13",
"formula_anonymous": "AB2C2D13",
"energy": -453.18909663,
"energy_per_atom": -6.2942930087499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.41709663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.1905731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.641000Z",
"spacegroup": 33
},
{
"id": "mp-1254289",
"created_at": "2022-09-04T14:46:04.876806Z",
"structure_string": "Ti1 Al1 F5\n1.0\n-1.813510 3.173383 3.854116\n1.813510 -3.173383 3.854116\n1.813510 3.173383 -3.854116\nTi Al F\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Al\n0.792647 0.500000 0.292647 F\n0.207353 0.500000 0.707353 F\n0.267262 0.267262 0.000000 F\n0.732738 0.732738 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Al",
"F"
],
"chemical_system": "Al-F-Ti",
"density": 3.178800539900384,
"density_atomic": 0.07889887692407305,
"volume": 88.72116147782847,
"volume_molar": 7.6327331830024665,
"formula_full": "Ti1 Al1 F5",
"formula_reduced": "TiAlF5",
"formula_anonymous": "ABC5",
"energy": -45.52102045,
"energy_per_atom": -6.503002921428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.21102045,
"band_gap": 0.1642000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.429000Z",
"spacegroup": 71
},
{
"id": "mp-766495",
"created_at": "2022-09-04T14:46:04.628224Z",
"structure_string": "Li4 Fe4 C4 O12 F8\n1.0\n5.931612 0.000000 0.000000\n0.000000 6.466565 0.000000\n0.000000 0.000000 8.569935\nLi Fe C O F\n4 4 4 12 8\ndirect\n0.699237 0.250000 0.271862 Li\n0.199237 0.250000 0.228138 Li\n0.300763 0.750000 0.728138 Li\n0.800763 0.750000 0.771862 Li\n0.003663 0.250000 0.576683 Fe\n0.503663 0.250000 0.923317 Fe\n0.496337 0.750000 0.076683 Fe\n0.996337 0.750000 0.423317 Fe\n0.459239 0.250000 0.560005 C\n0.959239 0.250000 0.939995 C\n0.040761 0.750000 0.060005 C\n0.540761 0.750000 0.439995 C\n0.803817 0.250000 0.047222 O\n0.303817 0.250000 0.452778 O\n0.665171 0.250000 0.518479 O\n0.165171 0.250000 0.981521 O\n0.880948 0.250000 0.799441 O\n0.380948 0.250000 0.700559 O\n0.834829 0.750000 0.018479 O\n0.119052 0.750000 0.200559 O\n0.619052 0.750000 0.299441 O\n0.334829 0.750000 0.481521 O\n0.696183 0.750000 0.547222 O\n0.196183 0.750000 0.952778 O\n0.456242 0.050476 0.140805 F\n0.956242 0.050476 0.359195 F\n0.456242 0.449524 0.140805 F\n0.956242 0.449524 0.359195 F\n0.543758 0.550476 0.859195 F\n0.043758 0.550476 0.640805 F\n0.043758 0.949524 0.640805 F\n0.543758 0.949524 0.859195 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Fe",
"C",
"O",
"F"
],
"chemical_system": "C-F-Fe-Li-O",
"density": 3.2489933509602213,
"density_atomic": 0.09734778357721609,
"volume": 328.71832130227864,
"volume_molar": 6.1862125039788385,
"formula_full": "Li4 Fe4 C4 O12 F8",
"formula_reduced": "LiFeCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -222.94891655,
"energy_per_atom": -6.9671536421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.98491655,
"band_gap": 1.7006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.996000Z",
"spacegroup": 62
},
{
"id": "mp-1346571",
"created_at": "2022-09-04T14:46:04.630184Z",
"structure_string": "Zn4 W4 O10\n1.0\n3.386557 0.000000 0.000000\n0.000000 5.097577 0.000000\n0.000000 0.000000 13.956763\nZn W O\n4 4 10\ndirect\n0.500000 0.177877 0.835956 Zn\n0.500000 0.822123 0.164044 Zn\n0.500000 0.677877 0.664044 Zn\n0.500000 0.322123 0.335956 Zn\n0.000000 0.167387 0.575987 W\n0.000000 0.832613 0.424013 W\n0.000000 0.332613 0.075987 W\n0.000000 0.667387 0.924013 W\n0.000000 0.500000 0.500000 O\n0.000000 0.140590 0.329785 O\n0.000000 0.640590 0.170215 O\n0.000000 0.359410 0.829785 O\n0.500000 0.208956 0.144021 O\n0.500000 0.791044 0.855979 O\n0.000000 0.859410 0.670215 O\n0.500000 0.291044 0.644021 O\n0.000000 0.000000 0.000000 O\n0.500000 0.708956 0.355979 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 7.973918906446692,
"density_atomic": 0.07470774314736993,
"volume": 240.93888051862115,
"volume_molar": 8.060932516888657,
"formula_full": "Zn4 W4 O10",
"formula_reduced": "Zn2W2O5",
"formula_anonymous": "A2B2C5",
"energy": -128.94665012000002,
"energy_per_atom": -7.163702784444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.32465012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4391324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.592000Z",
"spacegroup": 55
},
{
"id": "mp-1101223",
"created_at": "2022-09-04T14:46:04.642174Z",
"structure_string": "V8 O4 F32\n1.0\n5.382347 0.000000 0.000000\n0.000000 9.109165 0.000000\n0.000000 3.746276 14.494339\nV O F\n8 4 32\ndirect\n0.806575 0.902973 0.875022 V\n0.193425 0.902973 0.375022 V\n0.059679 0.544567 0.838898 V\n0.059679 0.455433 0.661102 V\n0.940321 0.544567 0.338898 V\n0.940321 0.455433 0.161102 V\n0.806575 0.097027 0.624978 V\n0.193425 0.097027 0.124978 V\n0.941027 0.702469 0.857297 O\n0.058973 0.702469 0.357297 O\n0.941027 0.297531 0.642703 O\n0.058973 0.297531 0.142703 O\n0.951731 0.000000 0.750000 F\n0.110720 0.922377 0.915430 F\n0.683092 0.804530 0.980627 F\n0.555679 0.860809 0.809264 F\n0.702706 0.919195 0.617509 F\n0.048269 0.000000 0.250000 F\n0.889280 0.922377 0.415430 F\n0.316908 0.804530 0.480627 F\n0.444321 0.860809 0.309264 F\n0.297294 0.919195 0.117509 F\n0.192364 0.635699 0.720149 F\n0.349656 0.532399 0.893340 F\n0.906940 0.596773 0.577144 F\n0.809000 0.500000 0.750000 F\n0.807636 0.635699 0.220149 F\n0.906940 0.403227 0.922856 F\n0.650344 0.532399 0.393340 F\n0.349656 0.467601 0.606660 F\n0.093060 0.596773 0.077144 F\n0.192364 0.364301 0.779851 F\n0.191000 0.500000 0.250000 F\n0.093060 0.403227 0.422856 F\n0.650344 0.467601 0.106660 F\n0.807636 0.364301 0.279851 F\n0.702706 0.080805 0.882491 F\n0.555679 0.139191 0.690736 F\n0.683092 0.195470 0.519373 F\n0.110720 0.077623 0.584570 F\n0.297294 0.080805 0.382491 F\n0.444321 0.139191 0.190736 F\n0.316908 0.195470 0.019373 F\n0.889280 0.077623 0.084570 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.5224026770684276,
"density_atomic": 0.061916157999635076,
"volume": 710.6384088020986,
"volume_molar": 9.726283016519686,
"formula_full": "V8 O4 F32",
"formula_reduced": "V2OF8",
"formula_anonymous": "AB2C8",
"energy": -274.72203535,
"energy_per_atom": -6.243682621590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.59003535,
"band_gap": 2.5574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.261000Z",
"spacegroup": 13
},
{
"id": "mp-1207561",
"created_at": "2022-09-04T14:46:04.645282Z",
"structure_string": "Zr32 Bi52\n1.0\n7.033986 0.000000 0.000000\n0.000000 7.033986 0.000000\n0.000000 0.000000 45.677981\nZr Bi\n32 52\ndirect\n0.500000 0.500000 0.188870 Zr\n0.500000 0.500000 0.811130 Zr\n0.500000 0.500000 0.688870 Zr\n0.500000 0.500000 0.311130 Zr\n0.000000 0.000000 0.250000 Zr\n0.000000 0.000000 0.750000 Zr\n0.000000 0.500000 0.407858 Zr\n0.500000 0.000000 0.592142 Zr\n0.000000 0.500000 0.907858 Zr\n0.500000 0.000000 0.092142 Zr\n0.000000 0.500000 0.033236 Zr\n0.500000 0.000000 0.966764 Zr\n0.000000 0.500000 0.533236 Zr\n0.500000 0.000000 0.466764 Zr\n0.000000 0.500000 0.155525 Zr\n0.500000 0.000000 0.844475 Zr\n0.000000 0.500000 0.655525 Zr\n0.500000 0.000000 0.344475 Zr\n0.000000 0.000000 0.122414 Zr\n0.000000 0.000000 0.877586 Zr\n0.000000 0.000000 0.622414 Zr\n0.000000 0.000000 0.377586 Zr\n0.000000 0.500000 0.278345 Zr\n0.500000 0.000000 0.721655 Zr\n0.000000 0.500000 0.778345 Zr\n0.500000 0.000000 0.221655 Zr\n0.500000 0.500000 0.065134 Zr\n0.500000 0.500000 0.934866 Zr\n0.500000 0.500000 0.565134 Zr\n0.500000 0.500000 0.434866 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.655083 0.286389 0.133939 Bi\n0.344917 0.713611 0.133939 Bi\n0.286389 0.344917 0.866061 Bi\n0.655083 0.713611 0.633939 Bi\n0.713611 0.655083 0.866061 Bi\n0.344917 0.286389 0.633939 Bi\n0.286389 0.655083 0.366061 Bi\n0.713611 0.344917 0.366061 Bi\n0.345327 0.228089 0.019893 Bi\n0.654673 0.771911 0.019893 Bi\n0.228089 0.654673 0.980107 Bi\n0.345327 0.771911 0.519893 Bi\n0.771911 0.345327 0.980107 Bi\n0.654673 0.228089 0.519893 Bi\n0.228089 0.345327 0.480107 Bi\n0.771911 0.654673 0.480107 Bi\n0.329879 0.329879 0.250000 Bi\n0.670121 0.670121 0.250000 Bi\n0.329879 0.670121 0.750000 Bi\n0.670121 0.329879 0.750000 Bi\n0.177374 0.335308 0.096084 Bi\n0.822626 0.664692 0.096084 Bi\n0.335308 0.822626 0.903916 Bi\n0.177374 0.664692 0.596084 Bi\n0.664692 0.177374 0.903916 Bi\n0.822626 0.335308 0.596084 Bi\n0.335308 0.177374 0.403916 Bi\n0.664692 0.822626 0.403916 Bi\n0.187298 0.160314 0.557892 Bi\n0.812702 0.839686 0.557892 Bi\n0.160314 0.812702 0.442108 Bi\n0.187298 0.839686 0.057892 Bi\n0.839686 0.187298 0.442108 Bi\n0.812702 0.160314 0.057892 Bi\n0.160314 0.187298 0.942108 Bi\n0.839686 0.812702 0.942108 Bi\n0.157023 0.699758 0.211985 Bi\n0.842977 0.300242 0.211985 Bi\n0.699758 0.842977 0.788015 Bi\n0.157023 0.300242 0.711985 Bi\n0.300242 0.157023 0.788015 Bi\n0.842977 0.699758 0.711985 Bi\n0.699758 0.157023 0.288015 Bi\n0.300242 0.842977 0.288015 Bi\n0.242716 0.155109 0.173352 Bi\n0.757284 0.844891 0.173352 Bi\n0.155109 0.757284 0.826648 Bi\n0.242716 0.844891 0.673352 Bi\n0.844891 0.242716 0.826648 Bi\n0.757284 0.155109 0.673352 Bi\n0.155109 0.242716 0.326648 Bi\n0.844891 0.757284 0.326648 Bi\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Zr",
"Bi"
],
"chemical_system": "Bi-Zr",
"density": 10.12936359486164,
"density_atomic": 0.037168016679747264,
"volume": 2260.0075953412747,
"volume_molar": 16.202480783112232,
"formula_full": "Zr32 Bi52",
"formula_reduced": "Zr8Bi13",
"formula_anonymous": "A8B13",
"energy": -501.33748377,
"energy_per_atom": -5.968303378214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.33748377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.879000Z",
"spacegroup": 116
}
]
}