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=10383",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10381",
"results": [
{
"id": "mp-2469",
"created_at": "2022-09-04T14:40:29.166338Z",
"structure_string": "Cd1 S1\n1.0\n0.000000 2.970417 2.970417\n2.970417 0.000000 2.970417\n2.970417 2.970417 0.000000\nCd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"S"
],
"chemical_system": "Cd-S",
"density": 4.576806438786264,
"density_atomic": 0.038154672907846424,
"volume": 52.418218990647,
"volume_molar": 15.783494657509067,
"formula_full": "Cd1 S1",
"formula_reduced": "CdS",
"formula_anonymous": "AB",
"energy": -6.82408398,
"energy_per_atom": -3.41204199,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.32108398,
"band_gap": 1.0492,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.016000Z",
"spacegroup": 216
},
{
"id": "mp-1078816",
"created_at": "2022-09-04T14:40:29.169875Z",
"structure_string": "S4 N4\n1.0\n5.031757 0.000000 0.000000\n0.000000 3.153335 0.000000\n0.000000 0.253177 8.985400\nS N\n4 4\ndirect\n0.302723 0.282200 0.867851 S\n0.697277 0.717800 0.132149 S\n0.197277 0.282200 0.367851 S\n0.802723 0.717800 0.632149 S\n0.597209 0.273367 0.846334 N\n0.402791 0.726633 0.153666 N\n0.902791 0.273367 0.346334 N\n0.097209 0.726633 0.653666 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 2.1464270879038674,
"density_atomic": 0.05611291121838769,
"volume": 142.56968363064493,
"volume_molar": 10.732183786655147,
"formula_full": "S4 N4",
"formula_reduced": "SN",
"formula_anonymous": "AB",
"energy": -43.41956933,
"energy_per_atom": -5.42744616625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.97556933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.012000Z",
"spacegroup": 14
},
{
"id": "mp-1209086",
"created_at": "2022-09-04T14:40:29.170719Z",
"structure_string": "Sc20 Si16\n1.0\n7.029524 0.000000 0.000000\n0.000000 7.141765 0.000000\n0.000000 0.000000 13.643166\nSc Si\n20 16\ndirect\n0.207971 0.001422 0.750000 Sc\n0.792029 0.998578 0.250000 Sc\n0.292029 0.501422 0.250000 Sc\n0.707971 0.498578 0.750000 Sc\n0.023584 0.679092 0.599348 Sc\n0.976416 0.320908 0.400652 Sc\n0.476416 0.179092 0.400652 Sc\n0.976416 0.320908 0.099348 Sc\n0.523584 0.820908 0.599348 Sc\n0.023584 0.679092 0.900652 Sc\n0.523584 0.820908 0.900652 Sc\n0.476416 0.179092 0.099348 Sc\n0.376032 0.331375 0.621081 Sc\n0.623968 0.668625 0.378919 Sc\n0.123968 0.831375 0.378919 Sc\n0.623968 0.668625 0.121081 Sc\n0.876032 0.168625 0.621081 Sc\n0.376032 0.331375 0.878919 Sc\n0.876032 0.168625 0.878919 Sc\n0.123968 0.831375 0.121081 Sc\n0.080769 0.389602 0.750000 Si\n0.919231 0.610398 0.250000 Si\n0.419231 0.889602 0.250000 Si\n0.580769 0.110398 0.750000 Si\n0.326022 0.634031 0.750000 Si\n0.673978 0.365969 0.250000 Si\n0.173978 0.134031 0.250000 Si\n0.826022 0.865969 0.750000 Si\n0.208951 0.032951 0.541197 Si\n0.791049 0.967049 0.458803 Si\n0.291049 0.532951 0.458803 Si\n0.791049 0.967049 0.041197 Si\n0.708951 0.467049 0.541197 Si\n0.208951 0.032951 0.958803 Si\n0.708951 0.467049 0.958803 Si\n0.291049 0.532951 0.041197 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sc",
"Si"
],
"chemical_system": "Sc-Si",
"density": 3.2692563784591373,
"density_atomic": 0.05256006138726706,
"volume": 684.930706886906,
"volume_molar": 11.457636465886804,
"formula_full": "Sc20 Si16",
"formula_reduced": "Sc5Si4",
"formula_anonymous": "A4B5",
"energy": -239.84077327,
"energy_per_atom": -6.662243701944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.97677327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0680542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.462000Z",
"spacegroup": 62
},
{
"id": "mp-1182785",
"created_at": "2022-09-04T14:40:29.165556Z",
"structure_string": "K12 Ho4 Si12 O36\n1.0\n13.892714 0.000000 0.000000\n0.000000 15.681405 0.000000\n0.000000 0.000000 5.597149\nK Ho Si O\n12 4 12 36\ndirect\n0.760883 0.640370 0.584406 K\n0.239117 0.640370 0.584406 K\n0.739117 0.140370 0.415594 K\n0.260883 0.140370 0.415594 K\n0.000000 0.015183 0.435644 K\n0.500000 0.515183 0.564356 K\n0.000000 0.242663 0.079002 K\n0.500000 0.742663 0.920998 K\n0.000000 0.610520 0.932236 K\n0.500000 0.110520 0.067764 K\n0.000000 0.815160 0.432100 K\n0.500000 0.315160 0.567900 K\n0.741469 0.916920 0.439119 Ho\n0.258531 0.916920 0.439119 Ho\n0.758531 0.416920 0.560881 Ho\n0.241469 0.416920 0.560881 Ho\n0.886903 0.869190 0.935904 Si\n0.113097 0.869190 0.935904 Si\n0.613097 0.369190 0.064096 Si\n0.386903 0.369190 0.064096 Si\n0.716610 0.765178 0.056041 Si\n0.283390 0.765178 0.056041 Si\n0.783390 0.265178 0.943959 Si\n0.216610 0.265178 0.943959 Si\n0.620408 0.949541 0.934452 Si\n0.379592 0.949541 0.934452 Si\n0.879592 0.449541 0.065548 Si\n0.120408 0.449541 0.065548 Si\n0.000000 0.830709 0.937384 O\n0.500000 0.330709 0.062616 O\n0.869843 0.916452 0.682893 O\n0.130157 0.916452 0.682893 O\n0.630157 0.416452 0.317107 O\n0.369843 0.416452 0.317107 O\n0.867084 0.921626 0.179391 O\n0.132916 0.921626 0.179391 O\n0.632916 0.421626 0.820609 O\n0.367084 0.421626 0.820609 O\n0.829106 0.774430 0.942403 O\n0.170894 0.774430 0.942403 O\n0.670894 0.274430 0.057597 O\n0.329106 0.274430 0.057597 O\n0.720095 0.785114 0.344005 O\n0.279905 0.785114 0.344005 O\n0.779905 0.285114 0.655995 O\n0.220095 0.285114 0.655995 O\n0.668934 0.677817 0.977969 O\n0.331066 0.677817 0.977969 O\n0.831066 0.177817 0.022031 O\n0.168934 0.177817 0.022031 O\n0.658173 0.848079 0.925349 O\n0.341827 0.848079 0.925349 O\n0.841827 0.348079 0.074651 O\n0.158173 0.348079 0.074651 O\n0.654310 0.994943 0.180894 O\n0.345690 0.994943 0.180894 O\n0.845690 0.494943 0.819106 O\n0.154310 0.494943 0.819106 O\n0.656844 0.995472 0.693013 O\n0.343156 0.995472 0.693013 O\n0.843156 0.495472 0.306987 O\n0.156844 0.495472 0.306987 O\n0.500000 0.943401 0.934838 O\n0.000000 0.443401 0.065162 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-K-O-Si",
"density": 2.780646330909465,
"density_atomic": 0.052485705473824786,
"volume": 1219.379627695345,
"volume_molar": 11.473868371652754,
"formula_full": "K12 Ho4 Si12 O36",
"formula_reduced": "K3Ho(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -466.20004912,
"energy_per_atom": -7.2843757675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.46804912,
"band_gap": 2.8237,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.337000Z",
"spacegroup": 31
},
{
"id": "mp-1080783",
"created_at": "2022-09-04T14:40:29.172911Z",
"structure_string": "Ho2 Fe2 Ge4\n1.0\n2.061224 -8.290813 0.000000\n2.061224 8.290813 0.000000\n0.000000 0.000000 4.205243\nHo Fe Ge\n2 2 4\ndirect\n0.891706 0.108294 0.250000 Ho\n0.108294 0.891706 0.750000 Ho\n0.681038 0.318962 0.250000 Fe\n0.318962 0.681038 0.750000 Fe\n0.544866 0.455134 0.250000 Ge\n0.455134 0.544866 0.750000 Ge\n0.251656 0.748344 0.250000 Ge\n0.748344 0.251656 0.750000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Ho",
"density": 8.458286930054046,
"density_atomic": 0.05566043350918268,
"volume": 143.7286685645412,
"volume_molar": 10.81942841678818,
"formula_full": "Ho2 Fe2 Ge4",
"formula_reduced": "HoFeGe2",
"formula_anonymous": "ABC2",
"energy": -48.17457931,
"energy_per_atom": -6.02182241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.17457931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.257000Z",
"spacegroup": 63
},
{
"id": "mp-13412",
"created_at": "2022-09-04T14:40:29.177396Z",
"structure_string": "Y3 Fe29\n1.0\n4.237762 4.817568 0.000000\n-4.237762 4.817568 0.000000\n0.000000 1.181970 10.404410\nY Fe\n3 29\ndirect\n0.000000 0.000000 0.000000 Y\n0.187941 0.187941 0.401823 Y\n0.812059 0.812059 0.598177 Y\n0.500000 0.500000 0.500000 Fe\n0.290472 0.290472 0.859409 Fe\n0.709528 0.709528 0.140591 Fe\n0.520294 0.520294 0.745828 Fe\n0.479706 0.479706 0.254172 Fe\n0.126873 0.689015 0.802430 Fe\n0.310985 0.873127 0.197570 Fe\n0.873127 0.310985 0.197570 Fe\n0.689015 0.126873 0.802430 Fe\n0.164681 0.460663 0.621859 Fe\n0.539337 0.835319 0.378141 Fe\n0.835319 0.539337 0.378141 Fe\n0.460663 0.164681 0.621859 Fe\n0.641615 0.358385 0.000000 Fe\n0.358385 0.641615 0.000000 Fe\n0.277964 0.277964 0.108016 Fe\n0.722036 0.722036 0.891984 Fe\n0.407292 0.902219 0.801867 Fe\n0.097781 0.592708 0.198133 Fe\n0.592708 0.097781 0.198133 Fe\n0.902219 0.407292 0.801867 Fe\n0.907819 0.907819 0.291658 Fe\n0.092181 0.092181 0.708342 Fe\n0.313986 0.812534 0.595142 Fe\n0.187466 0.686014 0.404858 Fe\n0.686014 0.187466 0.404858 Fe\n0.812534 0.313986 0.595142 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Y",
"Fe"
],
"chemical_system": "Fe-Y",
"density": 7.372761085102824,
"density_atomic": 0.07532482113045788,
"volume": 424.8267638708096,
"volume_molar": 7.994895533266556,
"formula_full": "Y3 Fe29",
"formula_reduced": "Y3Fe29",
"formula_anonymous": "A3B29",
"energy": -265.12392621,
"energy_per_atom": -8.2851226940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.12392621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.4034621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.897000Z",
"spacegroup": 12
},
{
"id": "mp-1037926",
"created_at": "2022-09-04T14:40:29.195093Z",
"structure_string": "Mg30 Mn1 Zn1 O32\n1.0\n8.541006 0.000000 0.000000\n0.000000 8.541006 0.000000\n0.000000 0.000000 8.551632\nMg Mn Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249524 0.250235 Mg\n0.000000 0.249524 0.749765 Mg\n0.000000 0.750476 0.250235 Mg\n0.000000 0.750476 0.749765 Mg\n0.500000 0.249816 0.250167 Mg\n0.500000 0.249816 0.749833 Mg\n0.500000 0.750184 0.250167 Mg\n0.500000 0.750184 0.749833 Mg\n0.249524 0.000000 0.250235 Mg\n0.249524 0.000000 0.749765 Mg\n0.249816 0.500000 0.250167 Mg\n0.249816 0.500000 0.749833 Mg\n0.750476 0.000000 0.250235 Mg\n0.750476 0.000000 0.749765 Mg\n0.750184 0.500000 0.250167 Mg\n0.750184 0.500000 0.749833 Mg\n0.250162 0.250162 0.000000 Mg\n0.249811 0.249811 0.500000 Mg\n0.250162 0.749838 0.000000 Mg\n0.249811 0.750189 0.500000 Mg\n0.749838 0.250162 0.000000 Mg\n0.750189 0.249811 0.500000 Mg\n0.749838 0.749838 0.000000 Mg\n0.750189 0.750189 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.253431 0.000000 0.000000 O\n0.254089 0.000000 0.500000 O\n0.249999 0.500000 0.000000 O\n0.250375 0.500000 0.500000 O\n0.746569 0.000000 0.000000 O\n0.745911 0.000000 0.500000 O\n0.750001 0.500000 0.000000 O\n0.749625 0.500000 0.500000 O\n0.249675 0.249675 0.249832 O\n0.249675 0.249675 0.750168 O\n0.249675 0.750325 0.249832 O\n0.249675 0.750325 0.750168 O\n0.750325 0.249675 0.249832 O\n0.750325 0.249675 0.750168 O\n0.750325 0.750325 0.249832 O\n0.750325 0.750325 0.750168 O\n0.000000 0.000000 0.253524 O\n0.000000 0.000000 0.746476 O\n0.000000 0.500000 0.249508 O\n0.000000 0.500000 0.750492 O\n0.500000 0.000000 0.249508 O\n0.500000 0.000000 0.750492 O\n0.500000 0.500000 0.249825 O\n0.500000 0.500000 0.750175 O\n0.000000 0.253431 0.000000 O\n0.000000 0.254089 0.500000 O\n0.000000 0.746569 0.000000 O\n0.000000 0.745911 0.500000 O\n0.500000 0.249999 0.000000 O\n0.500000 0.250375 0.500000 O\n0.500000 0.750001 0.000000 O\n0.500000 0.749625 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mg-Mn-O-Zn",
"density": 3.624036961483367,
"density_atomic": 0.10259186298976511,
"volume": 623.8311512715667,
"volume_molar": 5.869998442859731,
"formula_full": "Mg30 Mn1 Zn1 O32",
"formula_reduced": "Mg30MnZnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.02729617,
"energy_per_atom": -6.35980150265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.37529617,
"band_gap": 2.6988000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0005573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.380000Z",
"spacegroup": 123
},
{
"id": "mp-1225895",
"created_at": "2022-09-04T14:40:29.200662Z",
"structure_string": "Cs1 Rb1\n1.0\n3.006029 -4.211392 0.000000\n3.006029 4.211392 0.000000\n0.000000 0.000000 8.097688\nCs Rb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Rb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.768636851581567,
"density_atomic": 0.009754839463677167,
"volume": 205.02643917894713,
"volume_molar": 61.734903812859926,
"formula_full": "Cs1 Rb1",
"formula_reduced": "CsRb",
"formula_anonymous": "AB",
"energy": -1.8195507,
"energy_per_atom": -0.90977535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.8195507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.125000Z",
"spacegroup": 65
},
{
"id": "mp-1234407",
"created_at": "2022-09-04T14:40:29.203771Z",
"structure_string": "Ca1 Si2 Ag8 O8\n1.0\n6.263067 0.000000 0.000000\n0.000000 7.479977 0.182807\n0.000000 0.141748 6.933712\nCa Si Ag O\n1 2 8 8\ndirect\n0.600729 0.250000 0.750000 Ca\n0.624929 0.250000 0.250000 Si\n0.367853 0.750000 0.750000 Si\n0.065554 0.039318 0.443614 Ag\n0.666427 0.637106 0.063519 Ag\n0.666427 0.862894 0.436481 Ag\n0.900892 0.572020 0.418006 Ag\n0.900892 0.927980 0.081994 Ag\n0.346318 0.579309 0.375032 Ag\n0.065554 0.460682 0.056386 Ag\n0.346318 0.920691 0.124968 Ag\n0.512364 0.563097 0.742580 O\n0.777188 0.278986 0.445846 O\n0.204931 0.733763 0.941372 O\n0.454569 0.404320 0.166266 O\n0.777188 0.221014 0.054154 O\n0.512364 0.936903 0.757420 O\n0.204931 0.766237 0.558628 O\n0.454569 0.095680 0.333734 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O-Si",
"density": 5.560558142152209,
"density_atomic": 0.058521779095771595,
"volume": 324.6654543585606,
"volume_molar": 10.290426663455829,
"formula_full": "Ca1 Si2 Ag8 O8",
"formula_reduced": "CaSi2(AgO)8",
"formula_anonymous": "AB2C8D8",
"energy": -101.36569243,
"energy_per_atom": -5.33503644368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.86969243,
"band_gap": 0.6392999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.727000Z",
"spacegroup": 3
},
{
"id": "mp-644707",
"created_at": "2022-09-04T14:40:29.216224Z",
"structure_string": "La5 Mn1 Os3 O16\n1.0\n5.706340 0.000000 0.000000\n-0.086212 5.716552 0.000000\n-0.673012 -0.726688 10.206937\nLa Mn Os O\n5 1 3 16\ndirect\n0.512443 0.026765 0.202933 La\n0.487557 0.973235 0.797067 La\n0.033410 0.505726 0.209107 La\n0.966590 0.494274 0.790893 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Mn\n0.447298 0.448336 0.606621 Os\n0.552702 0.551664 0.393379 Os\n0.000000 0.000000 0.000000 Os\n0.320346 0.305982 0.432984 O\n0.679654 0.694018 0.567016 O\n0.228713 0.222260 0.674777 O\n0.771287 0.777740 0.325223 O\n0.538558 0.545022 0.795870 O\n0.461442 0.454978 0.204130 O\n0.916855 0.920759 0.813079 O\n0.083145 0.079241 0.186921 O\n0.700542 0.220583 0.634132 O\n0.299458 0.779417 0.365868 O\n0.205985 0.688508 0.630694 O\n0.794015 0.311492 0.369306 O\n0.296783 0.818277 0.995489 O\n0.703217 0.181723 0.004511 O\n0.821807 0.710396 0.037182 O\n0.178193 0.289604 0.962818 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"La",
"Mn",
"Os",
"O"
],
"chemical_system": "La-Mn-O-Os",
"density": 7.860646171740136,
"density_atomic": 0.07508492849662618,
"volume": 332.95630029298536,
"volume_molar": 8.020438829172749,
"formula_full": "La5 Mn1 Os3 O16",
"formula_reduced": "La5MnOs3O16",
"formula_anonymous": "AB3C5D16",
"energy": -216.44803746,
"energy_per_atom": -8.6579214984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.78803746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.997874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.722000Z",
"spacegroup": 2
},
{
"id": "mp-1211800",
"created_at": "2022-09-04T14:40:29.218384Z",
"structure_string": "K8 V8 P8 O48\n1.0\n6.780085 0.000000 0.000000\n0.000000 9.439381 0.000000\n0.000000 0.000000 17.730804\nK V P O\n8 8 8 48\ndirect\n0.223263 0.310757 0.400014 K\n0.776737 0.689243 0.599986 K\n0.276737 0.689243 0.900014 K\n0.776737 0.810757 0.099986 K\n0.723263 0.310757 0.099986 K\n0.223263 0.189243 0.900014 K\n0.723263 0.189243 0.599986 K\n0.276737 0.810757 0.400014 K\n0.476366 0.051278 0.240828 V\n0.523634 0.948722 0.759172 V\n0.023634 0.948722 0.740828 V\n0.523634 0.551278 0.259172 V\n0.976366 0.051278 0.259172 V\n0.476366 0.448722 0.740828 V\n0.976366 0.448722 0.759172 V\n0.023634 0.551278 0.240828 V\n0.195224 0.107614 0.097650 P\n0.804776 0.892386 0.902350 P\n0.304776 0.892386 0.597650 P\n0.804776 0.607614 0.402350 P\n0.695224 0.107614 0.402350 P\n0.195224 0.392386 0.597650 P\n0.695224 0.392386 0.902350 P\n0.304776 0.607614 0.097650 P\n0.386663 0.131761 0.144801 O\n0.613337 0.868239 0.855199 O\n0.113337 0.868239 0.644801 O\n0.613337 0.631761 0.355199 O\n0.886663 0.131761 0.355199 O\n0.386663 0.368239 0.644801 O\n0.886663 0.368239 0.855199 O\n0.113337 0.631761 0.144801 O\n0.030261 0.049270 0.150223 O\n0.969739 0.950730 0.849777 O\n0.469739 0.950730 0.650223 O\n0.969739 0.549270 0.349777 O\n0.530261 0.049270 0.349777 O\n0.030261 0.450730 0.650223 O\n0.530261 0.450730 0.849777 O\n0.469739 0.549270 0.150223 O\n0.220631 0.108657 0.276915 O\n0.779369 0.891343 0.723085 O\n0.279369 0.891343 0.776915 O\n0.779369 0.608657 0.223085 O\n0.720631 0.108657 0.223085 O\n0.220631 0.391343 0.776915 O\n0.720631 0.391343 0.723085 O\n0.279369 0.608657 0.276915 O\n0.126614 0.242347 0.056746 O\n0.873386 0.757653 0.943254 O\n0.373386 0.757653 0.556746 O\n0.873386 0.742347 0.443254 O\n0.626614 0.242347 0.443254 O\n0.126614 0.257653 0.556746 O\n0.626614 0.257653 0.943254 O\n0.373386 0.742347 0.056746 O\n0.271272 0.509933 0.029325 O\n0.728728 0.490067 0.970675 O\n0.228728 0.490067 0.529325 O\n0.728728 0.009933 0.470675 O\n0.771272 0.509933 0.470675 O\n0.271272 0.990067 0.529325 O\n0.771272 0.990067 0.970675 O\n0.228728 0.009933 0.029325 O\n0.026269 0.381840 0.224109 O\n0.973731 0.618160 0.775891 O\n0.473731 0.618160 0.724109 O\n0.973731 0.881840 0.275891 O\n0.526269 0.381840 0.275891 O\n0.026269 0.118160 0.724109 O\n0.526269 0.118160 0.775891 O\n0.473731 0.881840 0.224109 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.540455968102077,
"density_atomic": 0.06344909223937747,
"volume": 1134.76800784418,
"volume_molar": 9.49129537942005,
"formula_full": "K8 V8 P8 O48",
"formula_reduced": "KVPO6",
"formula_anonymous": "ABCD6",
"energy": -530.47175271,
"energy_per_atom": -7.367663232083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.89575271,
"band_gap": 0.4026,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9994594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.205000Z",
"spacegroup": 61
},
{
"id": "mp-26045",
"created_at": "2022-09-04T14:40:29.214560Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.725350 0.000000 0.000000\n0.000000 8.455292 0.000000\n0.000000 8.365568 12.000499\nLi Cr P O\n12 8 12 48\ndirect\n0.988349 0.775597 0.654888 Li\n0.412104 0.108362 0.309597 Li\n0.717695 0.499333 0.824189 Li\n0.217695 0.500667 0.675811 Li\n0.912104 0.891638 0.190403 Li\n0.488349 0.224403 0.845112 Li\n0.511651 0.775597 0.154888 Li\n0.087896 0.108362 0.809597 Li\n0.782305 0.499333 0.324189 Li\n0.282305 0.500667 0.175811 Li\n0.587896 0.891638 0.690403 Li\n0.011651 0.224403 0.345112 Li\n0.472618 0.145922 0.106861 Cr\n0.034828 0.364637 0.889166 Cr\n0.972618 0.854078 0.393139 Cr\n0.534828 0.635363 0.610834 Cr\n0.465172 0.364637 0.389166 Cr\n0.027382 0.145922 0.606861 Cr\n0.965172 0.635363 0.110834 Cr\n0.527382 0.854078 0.893139 Cr\n0.250792 0.951964 0.509397 P\n0.117279 0.238723 0.149552 P\n0.387508 0.534957 0.853574 P\n0.617279 0.761277 0.350448 P\n0.887508 0.465043 0.646426 P\n0.750792 0.048036 0.990603 P\n0.249208 0.951964 0.009397 P\n0.112492 0.534957 0.353574 P\n0.382721 0.238723 0.649552 P\n0.612492 0.465043 0.146426 P\n0.882721 0.761277 0.850448 P\n0.749208 0.048036 0.490603 P\n0.626996 0.890311 0.556089 O\n0.832639 0.044329 0.398282 O\n0.614524 0.337089 0.104017 O\n0.923640 0.623310 0.813450 O\n0.137850 0.988289 0.416914 O\n0.294693 0.213878 0.168476 O\n0.505400 0.618973 0.754521 O\n0.081196 0.334430 0.027655 O\n0.229585 0.514627 0.812375 O\n0.322517 0.749423 0.564277 O\n0.025612 0.048812 0.224783 O\n0.450273 0.326962 0.940792 O\n0.950273 0.673038 0.559208 O\n0.525612 0.951188 0.275217 O\n0.822517 0.250577 0.935723 O\n0.729585 0.485373 0.687625 O\n0.581196 0.665570 0.472345 O\n0.005400 0.381027 0.745479 O\n0.794693 0.786122 0.331524 O\n0.637850 0.011711 0.083086 O\n0.423640 0.376690 0.686550 O\n0.114524 0.662911 0.395983 O\n0.332639 0.955671 0.101718 O\n0.126996 0.109689 0.943911 O\n0.873004 0.890311 0.056089 O\n0.667361 0.044329 0.898282 O\n0.885476 0.337089 0.604017 O\n0.576360 0.623310 0.313450 O\n0.362150 0.988289 0.916914 O\n0.205307 0.213878 0.668476 O\n0.994600 0.618973 0.254521 O\n0.418804 0.334430 0.527655 O\n0.270415 0.514627 0.312375 O\n0.177483 0.749423 0.064277 O\n0.474388 0.048812 0.724783 O\n0.049727 0.326962 0.440792 O\n0.549727 0.673038 0.059208 O\n0.974388 0.951188 0.775217 O\n0.677483 0.250577 0.435723 O\n0.770415 0.485373 0.187625 O\n0.918804 0.665570 0.972345 O\n0.494600 0.381027 0.245479 O\n0.705307 0.786122 0.831524 O\n0.862150 0.011711 0.583086 O\n0.076360 0.376690 0.186550 O\n0.385476 0.662911 0.895983 O\n0.167361 0.955671 0.601718 O\n0.373004 0.109689 0.443911 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0739395548589123,
"density_atomic": 0.0903606226160234,
"volume": 885.341398542044,
"volume_molar": 6.66456315334431,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.7334717399999,
"energy_per_atom": -7.696668396749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.76547174,
"band_gap": 2.9063000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.680000Z",
"spacegroup": 14
}
]
}