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=volume&page=10263",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10261",
"results": [
{
"id": "mp-568044",
"created_at": "2022-09-04T14:39:22.916300Z",
"structure_string": "K4 Sm8 Cl20\n1.0\n7.124240 0.000000 0.000000\n0.000000 8.658813 0.000000\n0.000000 0.018924 13.369556\nK Sm Cl\n4 8 20\ndirect\n0.053023 0.498754 0.832836 K\n0.553023 0.501246 0.667164 K\n0.946977 0.501246 0.167164 K\n0.446977 0.498754 0.332836 K\n0.470004 0.205500 0.999792 Sm\n0.529996 0.794500 0.000208 Sm\n0.897830 0.008649 0.157973 Sm\n0.970004 0.794500 0.500208 Sm\n0.397830 0.991351 0.342027 Sm\n0.029996 0.205500 0.499792 Sm\n0.602170 0.008649 0.657973 Sm\n0.102170 0.991351 0.842027 Sm\n0.329003 0.524500 0.077692 Cl\n0.670997 0.475500 0.922308 Cl\n0.548136 0.793038 0.499767 Cl\n0.661504 0.761663 0.204186 Cl\n0.161504 0.238337 0.295814 Cl\n0.829003 0.475500 0.422308 Cl\n0.451864 0.206962 0.500233 Cl\n0.692303 0.023672 0.865554 Cl\n0.338496 0.238337 0.795814 Cl\n0.048136 0.206962 0.000233 Cl\n0.351743 0.750780 0.813815 Cl\n0.148257 0.750780 0.313815 Cl\n0.851743 0.249220 0.686185 Cl\n0.838496 0.761663 0.704186 Cl\n0.307697 0.976328 0.134446 Cl\n0.170997 0.524500 0.577692 Cl\n0.951864 0.793038 0.999767 Cl\n0.648257 0.249220 0.186185 Cl\n0.807697 0.023672 0.365554 Cl\n0.192303 0.976328 0.634446 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Sm",
"Cl"
],
"chemical_system": "Cl-K-Sm",
"density": 4.164431414542996,
"density_atomic": 0.03880039006854103,
"volume": 824.7339767324988,
"volume_molar": 15.520825304492728,
"formula_full": "K4 Sm8 Cl20",
"formula_reduced": "KSm2Cl5",
"formula_anonymous": "AB2C5",
"energy": -153.42524306,
"energy_per_atom": -4.794538845625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.14524306,
"band_gap": 0.3618999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.822000Z",
"spacegroup": 14
},
{
"id": "mp-30969",
"created_at": "2022-09-04T14:40:42.073742Z",
"structure_string": "Ho24 Co14\n1.0\n11.148639 0.000000 0.000000\n0.000000 8.240686 0.000000\n0.000000 6.316693 8.977634\nHo Co\n24 14\ndirect\n0.705262 0.234849 0.538165 Ho\n0.205262 0.765151 0.961835 Ho\n0.841536 0.501854 0.658193 Ho\n0.341536 0.498146 0.841807 Ho\n0.158464 0.498146 0.341807 Ho\n0.658464 0.501854 0.158193 Ho\n0.004325 0.845432 0.354290 Ho\n0.504325 0.154568 0.145710 Ho\n0.995675 0.154568 0.645710 Ho\n0.495675 0.845432 0.854290 Ho\n0.794738 0.234849 0.038165 Ho\n0.294738 0.765151 0.461835 Ho\n0.928036 0.769786 0.086412 Ho\n0.428036 0.230214 0.413588 Ho\n0.071964 0.230214 0.913588 Ho\n0.571964 0.769786 0.586412 Ho\n0.300730 0.249349 0.675368 Ho\n0.800730 0.750651 0.824632 Ho\n0.699270 0.750651 0.324632 Ho\n0.199270 0.249349 0.175368 Ho\n0.929601 0.266711 0.305399 Ho\n0.429601 0.733289 0.194601 Ho\n0.070399 0.733289 0.694601 Ho\n0.570399 0.266711 0.805399 Ho\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.673993 0.908809 0.029589 Co\n0.173993 0.091191 0.470411 Co\n0.326007 0.091191 0.970411 Co\n0.826007 0.908809 0.529589 Co\n0.401281 0.493458 0.099758 Co\n0.901281 0.506542 0.400242 Co\n0.598719 0.506542 0.900242 Co\n0.098719 0.493458 0.599758 Co\n0.810971 0.098128 0.842663 Co\n0.310971 0.901872 0.657337 Co\n0.189029 0.901872 0.157337 Co\n0.689029 0.098128 0.342663 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ho",
"Co"
],
"chemical_system": "Co-Ho",
"density": 9.63025955081353,
"density_atomic": 0.04607193802095485,
"volume": 824.7970810934088,
"volume_molar": 13.071168738899061,
"formula_full": "Ho24 Co14",
"formula_reduced": "Ho12Co7",
"formula_anonymous": "A7B12",
"energy": -216.87869853,
"energy_per_atom": -5.707334171842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.87869853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1961735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.759000Z",
"spacegroup": 14
},
{
"id": "mp-1097366",
"created_at": "2022-09-04T14:41:13.905583Z",
"structure_string": "Mg1 Sc1 Ir2\n1.0\n-4.727661 5.554483 7.852790\n4.727661 -5.554483 7.852790\n4.727661 5.554483 -7.852790\nMg Sc Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.266013 0.266013 Ir\n0.000000 0.733987 0.733987 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Ir"
],
"chemical_system": "Ir-Mg-Sc",
"density": 0.9133538458637832,
"density_atomic": 0.004849378099598214,
"volume": 824.8480357370798,
"volume_molar": 124.18377442045512,
"formula_full": "Mg1 Sc1 Ir2",
"formula_reduced": "MgScIr2",
"formula_anonymous": "ABC2",
"energy": -16.78545211,
"energy_per_atom": -4.1963630275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.78545211,
"band_gap": 0.1389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.439000Z",
"spacegroup": 71
},
{
"id": "mp-1043642",
"created_at": "2022-09-04T14:46:19.239159Z",
"structure_string": "Ca4 Si16 Ni4 O40\n1.0\n7.305778 0.000000 0.000000\n0.000000 7.305778 0.000000\n0.000000 0.000000 15.454421\nCa Si Ni O\n4 16 4 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.178748 0.251287 0.647941 Si\n0.821252 0.748713 0.647941 Si\n0.251287 0.178748 0.852059 Si\n0.751287 0.321252 0.647941 Si\n0.248713 0.678748 0.647941 Si\n0.321252 0.751287 0.852059 Si\n0.678748 0.248713 0.852059 Si\n0.748713 0.821252 0.852059 Si\n0.321252 0.248713 0.352059 Si\n0.678748 0.751287 0.352059 Si\n0.248713 0.321252 0.147941 Si\n0.748713 0.178748 0.352059 Si\n0.251287 0.821252 0.352059 Si\n0.178748 0.748713 0.147941 Si\n0.821252 0.251287 0.147941 Si\n0.751287 0.678748 0.147941 Si\n0.500000 0.000000 0.584245 Ni\n0.000000 0.500000 0.915755 Ni\n0.000000 0.500000 0.415755 Ni\n0.500000 0.000000 0.084245 Ni\n0.259560 0.099244 0.583174 O\n0.740440 0.900756 0.583174 O\n0.099244 0.259560 0.916826 O\n0.599244 0.240440 0.583174 O\n0.400756 0.759560 0.583174 O\n0.240440 0.599244 0.916826 O\n0.759560 0.400756 0.916826 O\n0.900756 0.740440 0.916826 O\n0.240440 0.400756 0.416826 O\n0.759560 0.599244 0.416826 O\n0.400756 0.240440 0.083174 O\n0.900756 0.259560 0.416826 O\n0.099244 0.740440 0.416826 O\n0.259560 0.900756 0.083174 O\n0.740440 0.099244 0.083174 O\n0.244560 0.042384 0.373670 O\n0.599244 0.759560 0.083174 O\n0.744560 0.542384 0.626330 O\n0.457616 0.255440 0.873670 O\n0.957616 0.244560 0.626330 O\n0.042384 0.755440 0.626330 O\n0.244560 0.957616 0.873670 O\n0.755440 0.042384 0.873670 O\n0.542384 0.744560 0.873670 O\n0.710992 0.710992 0.250000 O\n0.789008 0.210992 0.250000 O\n0.210992 0.789008 0.250000 O\n0.289008 0.289008 0.250000 O\n0.789008 0.789008 0.750000 O\n0.710992 0.289008 0.750000 O\n0.289008 0.710992 0.750000 O\n0.210992 0.210992 0.750000 O\n0.957616 0.755440 0.126330 O\n0.744560 0.457616 0.126330 O\n0.255440 0.542384 0.126330 O\n0.457616 0.744560 0.373670 O\n0.542384 0.255440 0.373670 O\n0.042384 0.244560 0.126330 O\n0.755440 0.957616 0.373670 O\n0.255440 0.457616 0.626330 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Si",
"density": 2.988291929515872,
"density_atomic": 0.07758795276078283,
"volume": 824.870327450489,
"volume_molar": 7.761695657272088,
"formula_full": "Ca4 Si16 Ni4 O40",
"formula_reduced": "CaSi4NiO10",
"formula_anonymous": "ABC4D10",
"energy": -503.42520874,
"energy_per_atom": -7.8660188865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.78120874,
"band_gap": 3.3088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0489472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.946000Z",
"spacegroup": 130
},
{
"id": "mp-540820",
"created_at": "2022-09-04T14:39:23.529775Z",
"structure_string": "Re4 C20 O20\n1.0\n3.686697 9.183588 0.000000\n-3.686697 9.183588 0.000000\n0.000000 9.109612 12.182138\nRe C O\n4 20 20\ndirect\n0.696479 0.162687 0.223475 Re\n0.837313 0.303521 0.276525 Re\n0.303521 0.837313 0.776525 Re\n0.162687 0.696479 0.723475 Re\n0.595210 0.078832 0.200065 C\n0.921168 0.404790 0.299935 C\n0.404790 0.921168 0.799935 C\n0.078832 0.595210 0.700065 C\n0.685357 0.370071 0.078625 C\n0.629929 0.314643 0.421375 C\n0.314643 0.629929 0.921375 C\n0.370071 0.685357 0.578625 C\n0.731668 0.964111 0.371052 C\n0.035889 0.268332 0.128948 C\n0.268332 0.035889 0.628948 C\n0.964111 0.731668 0.871052 C\n0.984371 0.964407 0.152814 C\n0.035593 0.015629 0.347186 C\n0.015629 0.035593 0.847186 C\n0.964407 0.984371 0.652814 C\n0.416681 0.377078 0.292285 C\n0.622922 0.583319 0.207715 C\n0.583319 0.622922 0.707715 C\n0.377078 0.416681 0.792285 C\n0.532677 0.027807 0.187821 O\n0.972193 0.467323 0.312179 O\n0.467323 0.972193 0.812179 O\n0.027807 0.532677 0.687821 O\n0.684517 0.487466 0.993824 O\n0.512534 0.315483 0.506176 O\n0.315483 0.512534 0.006176 O\n0.487466 0.684517 0.493824 O\n0.752875 0.848960 0.456541 O\n0.151040 0.247125 0.043459 O\n0.247125 0.151040 0.543459 O\n0.848960 0.752875 0.956541 O\n0.149572 0.852736 0.108042 O\n0.147264 0.850428 0.391958 O\n0.850428 0.147264 0.891958 O\n0.852736 0.149572 0.608042 O\n0.255025 0.503311 0.330198 O\n0.496689 0.744975 0.169802 O\n0.744975 0.496689 0.669802 O\n0.503311 0.255025 0.830198 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Re",
"C",
"O"
],
"chemical_system": "C-O-Re",
"density": 2.6270373340844984,
"density_atomic": 0.05333954767142243,
"volume": 824.9038831571072,
"volume_molar": 11.29019840418794,
"formula_full": "Re4 C20 O20",
"formula_reduced": "Re(CO)5",
"formula_anonymous": "AB5C5",
"energy": -378.59591725,
"energy_per_atom": -8.604452664772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.85591725,
"band_gap": 3.003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.532000Z",
"spacegroup": 15
},
{
"id": "mp-30666",
"created_at": "2022-09-04T14:43:19.542224Z",
"structure_string": "Sc24 Ga16\n1.0\n-5.425089 5.425089 7.006978\n5.425089 -5.425089 7.006978\n5.425089 5.425089 -7.006978\nSc Ga\n24 16\ndirect\n0.431865 0.570013 0.729853 Sc\n0.840159 0.702012 0.270147 Sc\n0.929987 0.068135 0.270147 Sc\n0.702012 0.431865 0.861852 Sc\n0.570013 0.840159 0.138148 Sc\n0.068135 0.797988 0.138148 Sc\n0.659841 0.929987 0.861852 Sc\n0.797988 0.659841 0.729853 Sc\n0.568135 0.429987 0.270147 Sc\n0.159841 0.297988 0.729853 Sc\n0.070013 0.931865 0.729853 Sc\n0.297988 0.568135 0.138148 Sc\n0.429987 0.159841 0.861852 Sc\n0.931865 0.202012 0.861852 Sc\n0.340159 0.070013 0.138148 Sc\n0.202012 0.340159 0.270147 Sc\n0.646622 0.146622 0.500000 Sc\n0.146622 0.646622 0.500000 Sc\n0.853378 0.353378 0.500000 Sc\n0.353378 0.853378 0.500000 Sc\n0.169925 0.669925 0.839849 Sc\n0.669925 0.830075 0.500000 Sc\n0.330075 0.169925 0.500000 Sc\n0.830075 0.330075 0.160151 Sc\n0.376084 0.876084 0.852632 Ga\n0.023453 0.523453 0.147368 Ga\n0.623916 0.123916 0.147368 Ga\n0.523453 0.376084 0.500000 Ga\n0.876084 0.023453 0.500000 Ga\n0.123916 0.976547 0.500000 Ga\n0.476547 0.623916 0.500000 Ga\n0.976547 0.476547 0.852632 Ga\n0.381561 0.881561 0.263122 Ga\n0.881561 0.618439 0.500000 Ga\n0.118439 0.381561 0.500000 Ga\n0.618439 0.118439 0.736878 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sc",
"Ga"
],
"chemical_system": "Ga-Sc",
"density": 4.417556976639685,
"density_atomic": 0.048490371509937256,
"volume": 824.9060329802319,
"volume_molar": 12.419250610950398,
"formula_full": "Sc24 Ga16",
"formula_reduced": "Sc3Ga2",
"formula_anonymous": "A2B3",
"energy": -223.35647762,
"energy_per_atom": -5.5839119405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.35647762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7936302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.631000Z",
"spacegroup": 140
},
{
"id": "mp-1177608",
"created_at": "2022-09-04T14:48:18.837817Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n-5.958380 5.958380 5.809115\n5.958380 -5.958380 5.809115\n5.958380 5.958380 -5.809115\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.243219 0.117570 0.618971 Li\n0.999722 0.499722 0.500000 Li\n0.375752 0.756781 0.874351 Li\n0.500278 0.000278 0.500000 Li\n0.882430 0.501400 0.125649 Li\n0.751400 0.125752 0.118971 Li\n0.498600 0.624248 0.381029 Li\n0.367570 0.248600 0.374351 Li\n0.749722 0.749722 0.000000 Li\n0.874248 0.993219 0.625649 Li\n0.250278 0.250278 0.000000 Li\n0.006781 0.632430 0.881029 Li\n0.125000 0.875000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.250000 Mn\n0.125000 0.875000 0.250000 Mn\n0.125000 0.375000 0.750000 V\n0.625000 0.375000 0.250000 V\n0.625000 0.875000 0.250000 V\n0.625000 0.375000 0.750000 V\n0.875497 0.753537 0.372653 P\n0.500000 0.500000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.497155 0.124503 0.878040 P\n0.003537 0.130884 0.378040 P\n0.380884 0.502845 0.627347 P\n0.869116 0.247155 0.872653 P\n0.752845 0.625497 0.621960 P\n0.246463 0.619116 0.121960 P\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.374503 0.996463 0.127347 P\n0.031540 0.172203 0.549282 O\n0.832693 0.580200 0.339669 O\n0.743878 0.286896 0.362480 O\n0.012654 0.886313 0.541751 O\n0.325584 0.368602 0.862480 O\n0.319999 0.080192 0.840703 O\n0.213377 0.757713 0.638088 O\n0.242287 0.880375 0.455664 O\n0.119625 0.575289 0.361912 O\n0.010511 0.270704 0.340703 O\n0.631398 0.493878 0.956981 O\n0.517742 0.968460 0.140664 O\n0.240530 0.493023 0.660331 O\n0.627079 0.267742 0.049282 O\n0.506977 0.167307 0.747507 O\n0.529097 0.987346 0.873659 O\n0.919808 0.760511 0.239807 O\n0.536896 0.674416 0.043019 O\n0.424711 0.786623 0.544336 O\n0.136313 0.094562 0.373659 O\n0.344562 0.470903 0.458249 O\n0.520704 0.680001 0.760193 O\n0.827797 0.377079 0.859336 O\n0.830200 0.990530 0.247507 O\n0.419800 0.759470 0.252493 O\n0.422203 0.372921 0.640664 O\n0.729296 0.069999 0.739807 O\n0.905438 0.279097 0.041751 O\n0.113687 0.655438 0.126341 O\n0.825289 0.963377 0.955664 O\n0.713104 0.075584 0.456981 O\n0.330192 0.989489 0.260193 O\n0.720903 0.762654 0.626341 O\n0.743023 0.582693 0.752493 O\n0.622921 0.482258 0.450718 O\n0.009470 0.256977 0.839669 O\n0.732258 0.781540 0.359336 O\n0.618602 0.256122 0.543019 O\n0.239489 0.479296 0.159297 O\n0.130375 0.174711 0.138088 O\n0.007713 0.869625 0.044336 O\n0.036623 0.992287 0.861912 O\n0.930001 0.669808 0.659297 O\n0.924416 0.381398 0.637520 O\n0.237346 0.863687 0.958249 O\n0.506122 0.463104 0.137520 O\n0.417307 0.169800 0.160331 O\n0.218460 0.577797 0.950718 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.314176570186837,
"density_atomic": 0.09697585720755954,
"volume": 824.9475931805816,
"volume_molar": 6.2099381571958485,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.15764325,
"energy_per_atom": -7.576970540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.70964325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.916000Z",
"spacegroup": 88
},
{
"id": "mp-1183016",
"created_at": "2022-09-04T14:43:54.555611Z",
"structure_string": "Ag6 As4 C6 Se10 N2\n1.0\n10.048426 0.139487 -3.317974\n-0.495832 11.961711 -3.166597\n-0.008065 -0.057282 6.878102\nAg As C Se N\n6 4 6 10 2\ndirect\n0.189483 0.813433 0.703331 Ag\n0.810517 0.186567 0.296669 Ag\n0.380749 0.061436 0.046706 Ag\n0.619251 0.938564 0.953294 Ag\n0.068450 0.815186 0.157360 Ag\n0.931550 0.184814 0.842640 Ag\n0.412592 0.886158 0.398586 As\n0.587408 0.113842 0.601414 As\n0.808502 0.914193 0.634695 As\n0.191498 0.085807 0.365305 As\n0.678000 0.442212 0.211472 C\n0.322000 0.557788 0.788528 C\n0.750693 0.623159 0.181936 C\n0.249307 0.376841 0.818064 C\n0.785901 0.716533 0.185127 C\n0.214099 0.283467 0.814873 C\n0.272532 0.733209 0.377676 Se\n0.727468 0.266791 0.622324 Se\n0.962278 0.778546 0.750419 Se\n0.037722 0.221454 0.249581 Se\n0.414557 0.845817 0.033903 Se\n0.585443 0.154183 0.966097 Se\n0.381410 0.205907 0.423783 Se\n0.618590 0.794093 0.576217 Se\n0.170411 0.136017 0.756468 Se\n0.829589 0.863983 0.243532 Se\n0.713514 0.526298 0.187304 N\n0.286486 0.473702 0.812696 N\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ag",
"As",
"C",
"Se",
"N"
],
"chemical_system": "Ag-As-C-N-Se",
"density": 3.6967641259834223,
"density_atomic": 0.03394082795418941,
"volume": 824.9651433899061,
"volume_molar": 17.743057912812848,
"formula_full": "Ag6 As4 C6 Se10 N2",
"formula_reduced": "Ag3As2C3Se5N",
"formula_anonymous": "AB2C3D3E5",
"energy": -138.64747898000002,
"energy_per_atom": -4.951695677857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.20547898,
"band_gap": 1.1289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.021000Z",
"spacegroup": 2
},
{
"id": "mp-675275",
"created_at": "2022-09-04T14:40:09.200675Z",
"structure_string": "Tl12 Cu6 F18\n1.0\n-6.199098 0.000000 0.000000\n1.659700 6.369733 0.000000\n-0.234209 -1.909244 -20.894194\nTl Cu F\n12 6 18\ndirect\n0.280614 0.659098 0.994800 Tl\n0.692324 0.057860 0.820848 Tl\n0.973711 0.612516 0.843067 Tl\n0.029425 0.391523 0.651273 Tl\n0.301922 0.940085 0.682468 Tl\n0.363962 0.725312 0.485466 Tl\n0.636038 0.274688 0.514534 Tl\n0.698078 0.059915 0.317532 Tl\n0.970575 0.608477 0.348727 Tl\n0.026289 0.387484 0.156933 Tl\n0.307676 0.942140 0.179152 Tl\n0.719386 0.340902 0.005200 Tl\n0.351803 0.352273 0.831572 Cu\n0.667803 0.668586 0.666609 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.332197 0.331414 0.333391 Cu\n0.648197 0.647727 0.168428 Cu\n0.078957 0.051278 0.084907 F\n0.480195 0.421736 0.912000 F\n0.331251 0.817324 0.818319 F\n0.793013 0.733898 0.747537 F\n0.218601 0.277053 0.752539 F\n0.670569 0.162833 0.669243 F\n0.117644 0.062967 0.581175 F\n0.543808 0.603644 0.586204 F\n0.000000 0.500000 0.500000 F\n0.456192 0.396356 0.413796 F\n0.882356 0.937033 0.418825 F\n0.329431 0.837167 0.330757 F\n0.781399 0.722947 0.247461 F\n0.206987 0.266102 0.252463 F\n0.668749 0.182676 0.181681 F\n0.519805 0.578264 0.088000 F\n0.921043 0.948722 0.915093 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"F"
],
"chemical_system": "Cu-F-Tl",
"density": 6.391948929785262,
"density_atomic": 0.04363421302431579,
"volume": 825.0406620130511,
"volume_molar": 13.801419442683832,
"formula_full": "Tl12 Cu6 F18",
"formula_reduced": "Tl2CuF3",
"formula_anonymous": "AB2C3",
"energy": -147.76172193000002,
"energy_per_atom": -4.1044922758333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.44572193,
"band_gap": 1.7879,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0266387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.379000Z",
"spacegroup": 2
},
{
"id": "mp-653562",
"created_at": "2022-09-04T14:47:00.168982Z",
"structure_string": "Ag12 I4 N8 O24\n1.0\n7.614173 0.000000 0.000000\n0.000000 8.956374 0.000000\n0.000000 0.000000 12.098837\nAg I N O\n12 4 8 24\ndirect\n0.308156 0.748412 0.679455 Ag\n0.809730 0.257377 0.156499 Ag\n0.691844 0.248412 0.820545 Ag\n0.690270 0.742623 0.656499 Ag\n0.157462 0.266697 0.550561 Ag\n0.191844 0.251588 0.179455 Ag\n0.342538 0.733303 0.050561 Ag\n0.808156 0.751588 0.320545 Ag\n0.309730 0.242623 0.843501 Ag\n0.842538 0.766697 0.949439 Ag\n0.657462 0.233303 0.449439 Ag\n0.190270 0.757377 0.343501 Ag\n0.515861 0.867103 0.851172 I\n0.015861 0.632897 0.148828 I\n0.984139 0.132897 0.351172 I\n0.484139 0.367103 0.648828 I\n0.000718 0.478725 0.519697 N\n0.499282 0.521275 0.019697 N\n0.997105 0.486955 0.828612 N\n0.999282 0.978725 0.980303 N\n0.500718 0.021275 0.480303 N\n0.497105 0.013045 0.171388 N\n0.002895 0.986955 0.671388 N\n0.502895 0.513045 0.328612 N\n0.344174 0.957838 0.153970 O\n0.572020 0.467282 0.101709 O\n0.511983 0.472297 0.924664 O\n0.366824 0.436147 0.341024 O\n0.241593 0.284741 0.011507 O\n0.427980 0.967282 0.398291 O\n0.655826 0.457838 0.346030 O\n0.994814 0.849645 0.700649 O\n0.741593 0.215259 0.988493 O\n0.011983 0.027703 0.075336 O\n0.155826 0.042162 0.653970 O\n0.488017 0.972297 0.575336 O\n0.072020 0.032718 0.898291 O\n0.927980 0.532718 0.601709 O\n0.005186 0.349645 0.799351 O\n0.866824 0.063853 0.658976 O\n0.258407 0.715259 0.511507 O\n0.633176 0.936147 0.158976 O\n0.844174 0.542162 0.846030 O\n0.505186 0.150355 0.200649 O\n0.988017 0.527703 0.424664 O\n0.494814 0.650355 0.299351 O\n0.758407 0.784741 0.488493 O\n0.133176 0.563853 0.841024 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"I",
"N",
"O"
],
"chemical_system": "Ag-I-N-O",
"density": 4.625032618210293,
"density_atomic": 0.05817583841466301,
"volume": 825.0847999450881,
"volume_molar": 10.351618342095337,
"formula_full": "Ag12 I4 N8 O24",
"formula_reduced": "Ag3I(NO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -245.38755712,
"energy_per_atom": -5.112240773333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.38355712,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0085156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.621000Z",
"spacegroup": 19
},
{
"id": "mp-530800",
"created_at": "2022-09-04T14:42:11.050139Z",
"structure_string": "Er16 Ti8 O40\n1.0\n3.621809 6.439946 0.000000\n-3.621809 6.439946 0.000000\n0.000000 0.163119 17.688175\nEr Ti O\n16 8 40\ndirect\n0.341940 0.341940 0.178388 Er\n0.515482 0.515482 0.997769 Er\n0.826552 0.826552 0.151573 Er\n0.826813 0.338449 0.166559 Er\n0.016097 0.016097 0.514391 Er\n0.982473 0.982473 0.991026 Er\n0.338449 0.826813 0.166559 Er\n0.496731 0.496731 0.506050 Er\n0.500875 0.019795 0.505449 Er\n0.685843 0.685843 0.326423 Er\n0.181796 0.181796 0.340986 Er\n0.019795 0.500875 0.505449 Er\n0.172533 0.172533 0.845211 Er\n0.190385 0.682508 0.821973 Er\n0.348880 0.348880 0.672428 Er\n0.682508 0.190385 0.821973 Er\n0.024533 0.500176 0.999546 Ti\n0.500176 0.024533 0.999546 Ti\n0.166974 0.672770 0.333826 Ti\n0.837341 0.837341 0.672667 Ti\n0.672770 0.166974 0.333826 Ti\n0.840362 0.348050 0.663144 Ti\n0.666186 0.666186 0.837058 Ti\n0.348050 0.840362 0.663144 Ti\n0.809901 0.809901 0.024063 O\n0.698681 0.135771 0.209567 O\n0.135771 0.698681 0.209567 O\n0.849941 0.294640 0.042537 O\n0.334491 0.787381 0.317414 O\n0.493719 0.493719 0.121943 O\n0.362175 0.362175 0.309721 O\n0.379094 0.812740 0.546932 O\n0.161022 0.161022 0.215648 O\n0.294640 0.849941 0.042537 O\n0.787381 0.334491 0.317414 O\n0.480817 0.051754 0.103878 O\n0.678767 0.678767 0.205142 O\n0.812740 0.379094 0.546932 O\n0.517569 0.986081 0.381556 O\n0.969255 0.507914 0.653126 O\n0.167425 0.167425 0.464582 O\n0.874934 0.508816 0.907063 O\n0.083482 0.083482 0.637009 O\n0.881460 0.881460 0.323834 O\n0.986081 0.517569 0.381556 O\n0.051754 0.480817 0.103878 O\n0.843679 0.843679 0.559121 O\n0.507914 0.969255 0.653126 O\n0.186883 0.690792 0.443092 O\n0.508816 0.874934 0.907063 O\n0.328314 0.328314 0.794484 O\n0.131627 0.725196 0.693718 O\n0.342983 0.342983 0.550269 O\n0.799302 0.799302 0.782619 O\n0.607655 0.182031 0.956305 O\n0.526225 0.526225 0.657662 O\n0.690792 0.186883 0.443092 O\n0.518718 0.518718 0.862668 O\n0.725196 0.131627 0.693718 O\n0.182031 0.607655 0.956305 O\n0.858278 0.355457 0.772596 O\n0.003111 0.003111 0.871606 O\n0.219147 0.219147 0.965860 O\n0.355457 0.858278 0.772596 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.444220220530645,
"density_atomic": 0.07756381871606788,
"volume": 825.1269865177738,
"volume_molar": 7.764110715132276,
"formula_full": "Er16 Ti8 O40",
"formula_reduced": "Er2TiO5",
"formula_anonymous": "AB2C5",
"energy": -576.31521758,
"energy_per_atom": -9.0049252746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.83521758,
"band_gap": 2.2043,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.956000Z",
"spacegroup": 8
},
{
"id": "mp-827710",
"created_at": "2022-09-04T14:43:20.358614Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.362751 5.934078 0.000000\n-8.362751 5.934078 0.000000\n0.000000 5.930342 8.313613\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.375342 0.749921 0.875253 Li\n0.749921 0.375342 0.375253 Li\n0.875927 0.124073 0.250000 Li\n0.748823 0.873283 0.876399 Li\n0.625247 0.374753 0.750000 Li\n0.873283 0.748823 0.376399 Li\n0.126717 0.251177 0.623601 Li\n0.374753 0.625247 0.250000 Li\n0.251177 0.126717 0.123601 Li\n0.124073 0.875927 0.750000 Li\n0.250079 0.624658 0.624747 Li\n0.624658 0.250079 0.124747 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.374517 0.126382 0.748393 P\n0.250465 0.374766 0.874696 P\n0.748831 0.124887 0.626007 P\n0.625234 0.749535 0.625304 P\n0.124887 0.748831 0.126007 P\n0.126382 0.374517 0.248393 P\n0.873618 0.625483 0.751607 P\n0.374766 0.250465 0.374696 P\n0.875113 0.251169 0.873993 P\n0.251169 0.875113 0.373993 P\n0.749535 0.625234 0.125304 P\n0.625483 0.873618 0.251607 P\n0.114351 0.705968 0.995475 O\n0.506868 0.300060 0.607811 O\n0.707654 0.590963 0.299522 O\n0.384138 0.995263 0.706252 O\n0.208362 0.505439 0.882621 O\n0.494561 0.791638 0.617379 O\n0.705968 0.114351 0.495475 O\n0.608360 0.992353 0.803211 O\n0.788676 0.295660 0.592340 O\n0.992353 0.608360 0.303211 O\n0.388640 0.382218 0.908646 O\n0.797888 0.908286 0.211042 O\n0.995263 0.384138 0.206252 O\n0.617782 0.611360 0.591354 O\n0.590963 0.707654 0.799522 O\n0.799347 0.889443 0.494521 O\n0.406831 0.118953 0.888046 O\n0.110557 0.200653 0.005479 O\n0.886622 0.088846 0.618086 O\n0.295660 0.788676 0.092340 O\n0.118953 0.406831 0.388046 O\n0.091714 0.202112 0.288958 O\n0.699940 0.493132 0.892189 O\n0.088846 0.886622 0.118086 O\n0.911154 0.113378 0.881914 O\n0.300060 0.506868 0.107811 O\n0.908286 0.797888 0.711042 O\n0.881047 0.593169 0.611954 O\n0.704340 0.211324 0.907660 O\n0.113378 0.911154 0.381914 O\n0.889443 0.799347 0.994521 O\n0.593169 0.881047 0.111954 O\n0.200653 0.110557 0.505479 O\n0.409037 0.292346 0.200478 O\n0.382218 0.388640 0.408646 O\n0.004737 0.615862 0.793748 O\n0.202112 0.091714 0.788958 O\n0.611360 0.617782 0.091354 O\n0.007647 0.391640 0.696789 O\n0.211324 0.704340 0.407660 O\n0.391640 0.007647 0.196789 O\n0.294032 0.885649 0.504525 O\n0.505439 0.208362 0.382621 O\n0.791638 0.494561 0.117379 O\n0.615862 0.004737 0.293748 O\n0.292346 0.409037 0.700478 O\n0.493132 0.699940 0.392189 O\n0.885649 0.294032 0.004525 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.2973593933636716,
"density_atomic": 0.0969544552774553,
"volume": 825.1296938450471,
"volume_molar": 6.211308951988225,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -609.3234908100001,
"energy_per_atom": -7.616543635125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.81149081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.918000Z",
"spacegroup": 15
}
]
}