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=-is_magnetic&page=12098",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12096",
"results": [
{
"id": "mp-772109",
"created_at": "2022-09-04T14:44:57.869108Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.885372 0.000000 0.000000\n0.000000 5.367492 0.000000\n0.000000 0.000000 12.485729\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.750000 0.236194 Li\n0.000000 0.250000 0.763806 Li\n0.500000 0.250000 0.263806 Li\n0.500000 0.750000 0.736194 Li\n0.000000 0.250000 0.384296 Si\n0.000000 0.750000 0.615704 Si\n0.500000 0.250000 0.884296 Si\n0.500000 0.750000 0.115704 Si\n0.000000 0.250000 0.100066 Bi\n0.000000 0.750000 0.899934 Bi\n0.500000 0.250000 0.600066 Bi\n0.500000 0.750000 0.399934 Bi\n0.162907 0.454835 0.308501 O\n0.162907 0.954835 0.691499 O\n0.255185 0.605262 0.045882 O\n0.255185 0.105262 0.954118 O\n0.244815 0.105262 0.454118 O\n0.244815 0.605262 0.545882 O\n0.337093 0.954835 0.191499 O\n0.337093 0.454835 0.808501 O\n0.662907 0.545165 0.191499 O\n0.662907 0.045165 0.808501 O\n0.755185 0.394738 0.454118 O\n0.755185 0.894738 0.545882 O\n0.744815 0.894738 0.045882 O\n0.744815 0.394738 0.954118 O\n0.837093 0.045165 0.308501 O\n0.837093 0.545165 0.691499 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 6.2486068596858715,
"density_atomic": 0.08552145521625107,
"volume": 327.4032221411423,
"volume_molar": 7.041672460755384,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -193.9435958,
"energy_per_atom": -6.926556992857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.9515958,
"band_gap": 2.9523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.510000Z",
"spacegroup": 60
},
{
"id": "mp-1186567",
"created_at": "2022-09-04T14:44:57.877867Z",
"structure_string": "Pm1 Cu2 Si1\n1.0\n0.000000 3.229166 3.229166\n3.229166 0.000000 3.229166\n3.229166 3.229166 0.000000\nPm Cu Si\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.499999 0.499999 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.750001 0.750001 0.750001 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Cu",
"Si"
],
"chemical_system": "Cu-Pm-Si",
"density": 7.4016087533661095,
"density_atomic": 0.05939623026858774,
"volume": 67.34434124711511,
"volume_molar": 10.13892755949003,
"formula_full": "Pm1 Cu2 Si1",
"formula_reduced": "PmCu2Si",
"formula_anonymous": "ABC2",
"energy": -19.18144204,
"energy_per_atom": -4.79536051,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.25244204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.224000Z",
"spacegroup": 225
},
{
"id": "mp-1217980",
"created_at": "2022-09-04T14:44:57.996232Z",
"structure_string": "Ta2 Be8 Mo2\n1.0\n2.272829 -3.936656 0.000000\n2.272829 3.936656 0.000000\n0.000000 0.000000 7.401053\nTa Be Mo\n2 8 2\ndirect\n0.333333 0.666667 0.928672 Ta\n0.666667 0.333333 0.071328 Ta\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.658175 0.829087 0.253222 Be\n0.170913 0.829087 0.253222 Be\n0.170913 0.341825 0.253222 Be\n0.341825 0.170913 0.746778 Be\n0.829087 0.170913 0.746778 Be\n0.829087 0.658175 0.746778 Be\n0.666667 0.333333 0.439098 Mo\n0.333333 0.666667 0.560902 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Be",
"Mo"
],
"chemical_system": "Be-Mo-Ta",
"density": 7.847254283625115,
"density_atomic": 0.09060736650887681,
"volume": 132.43956272390236,
"volume_molar": 6.646414074301575,
"formula_full": "Ta2 Be8 Mo2",
"formula_reduced": "TaBe4Mo",
"formula_anonymous": "ABC4",
"energy": -78.48460321,
"energy_per_atom": -6.540383600833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.48460321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.790000Z",
"spacegroup": 164
},
{
"id": "mp-20463",
"created_at": "2022-09-04T14:44:58.001241Z",
"structure_string": "Ca1 Pb1 F6\n1.0\n0.000000 4.362002 4.362002\n4.362002 0.000000 4.362002\n4.362002 4.362002 0.000000\nCa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.759679 0.240321 0.759679 F\n0.240321 0.240321 0.759679 F\n0.240321 0.759679 0.240321 F\n0.240321 0.759679 0.759679 F\n0.759679 0.240321 0.240321 F\n0.759679 0.759679 0.240321 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Pb",
"F"
],
"chemical_system": "Ca-F-Pb",
"density": 3.6140280538406984,
"density_atomic": 0.04819504723171503,
"volume": 165.9921601806327,
"volume_molar": 12.495351920802966,
"formula_full": "Ca1 Pb1 F6",
"formula_reduced": "CaPbF6",
"formula_anonymous": "ABC6",
"energy": -41.44620563,
"energy_per_atom": -5.18077570375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.67420563,
"band_gap": 3.4559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.137000Z",
"spacegroup": 225
},
{
"id": "mp-1207837",
"created_at": "2022-09-04T14:44:58.089457Z",
"structure_string": "Tm12 Ru4\n1.0\n0.000000 0.000000 6.205671\n7.249994 0.000000 0.000000\n0.000000 9.021951 0.000000\nTm Ru\n12 4\ndirect\n0.633280 0.041213 0.250000 Tm\n0.366720 0.958787 0.750000 Tm\n0.133280 0.458787 0.750000 Tm\n0.866720 0.541213 0.250000 Tm\n0.169317 0.175968 0.063727 Tm\n0.830683 0.824032 0.936273 Tm\n0.669317 0.324032 0.936273 Tm\n0.830683 0.824032 0.563727 Tm\n0.330683 0.675968 0.063727 Tm\n0.169317 0.175968 0.436273 Tm\n0.330683 0.675968 0.436273 Tm\n0.669317 0.324032 0.563727 Tm\n0.461532 0.384823 0.250000 Ru\n0.538468 0.615177 0.750000 Ru\n0.961532 0.115177 0.750000 Ru\n0.038468 0.884823 0.250000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tm",
"Ru"
],
"chemical_system": "Ru-Tm",
"density": 9.947061879631708,
"density_atomic": 0.03941786739651257,
"volume": 405.90729678631914,
"volume_molar": 15.277692979739436,
"formula_full": "Tm12 Ru4",
"formula_reduced": "Tm3Ru",
"formula_anonymous": "AB3",
"energy": -96.76378518,
"energy_per_atom": -6.04773657375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.76378518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.190000Z",
"spacegroup": 62
},
{
"id": "mp-1210118",
"created_at": "2022-09-04T14:44:58.679019Z",
"structure_string": "Nb2 Tl2 O28\n1.0\n0.000000 5.447127 5.447127\n5.447127 0.000000 5.447127\n5.447127 5.447127 0.000000\nNb Tl O\n2 2 28\ndirect\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Tl\n0.808338 0.475882 0.475882 O\n0.475882 0.808338 0.239898 O\n0.475882 0.239898 0.808338 O\n0.475882 0.808338 0.475882 O\n0.441662 0.774118 0.010102 O\n0.441662 0.774118 0.774118 O\n0.239898 0.475882 0.475882 O\n0.239898 0.475882 0.808338 O\n0.774118 0.441662 0.774118 O\n0.774118 0.441662 0.010102 O\n0.808338 0.475882 0.239898 O\n0.774118 0.010102 0.774118 O\n0.774118 0.010102 0.441662 O\n0.475882 0.239898 0.475882 O\n0.010102 0.774118 0.441662 O\n0.010102 0.774118 0.774118 O\n0.475882 0.475882 0.808338 O\n0.239898 0.808338 0.475882 O\n0.475882 0.475882 0.239898 O\n0.808338 0.239898 0.475882 O\n0.010102 0.441662 0.774118 O\n0.774118 0.774118 0.441662 O\n0.441662 0.010102 0.774118 O\n0.774118 0.774118 0.010102 O\n0.125000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n0.625000 0.125000 0.125000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Tl",
"density": 5.35573060262585,
"density_atomic": 0.09899596186626439,
"volume": 323.24550816759006,
"volume_molar": 6.08321859444674,
"formula_full": "Nb2 Tl2 O28",
"formula_reduced": "NbTlO14",
"formula_anonymous": "ABC14",
"energy": -161.35469482,
"energy_per_atom": -5.042334213125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.11869482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.028000Z",
"spacegroup": 227
},
{
"id": "mp-1523132",
"created_at": "2022-09-04T14:44:58.692743Z",
"structure_string": "Ba1 Y1 Sn1 Sb1 O6\n1.0\n-0.000000 -4.230557 -4.230557\n4.230557 -0.000000 -4.230557\n4.230557 -4.230557 -0.000000\nBa Y Sn Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n-0.000000 0.000000 -0.000000 Sb\n0.763359 0.236641 0.236641 O\n0.236641 0.763359 0.763359 O\n0.763359 0.236641 0.763359 O\n0.236641 0.763359 0.236641 O\n0.763359 0.763359 0.236641 O\n0.236641 0.236641 0.763359 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sn-Y",
"density": 6.1702503530790205,
"density_atomic": 0.0660354819444359,
"volume": 151.43373994626526,
"volume_molar": 9.119552977696442,
"formula_full": "Ba1 Y1 Sn1 Sb1 O6",
"formula_reduced": "BaYSnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.24181702,
"energy_per_atom": -7.224181702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.11981702,
"band_gap": 2.6432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.096000Z",
"spacegroup": 216
},
{
"id": "mp-1225042",
"created_at": "2022-09-04T14:44:58.736688Z",
"structure_string": "Ga3 Te9 Pd32\n1.0\n14.640401 -3.852589 0.000000\n14.640401 3.852589 0.000000\n13.626601 0.000000 6.595417\nGa Te Pd\n3 9 32\ndirect\n0.790892 0.790892 0.790892 Ga\n0.949173 0.949173 0.949173 Ga\n0.448989 0.448989 0.448989 Ga\n0.606005 0.606005 0.606005 Te\n0.106461 0.106461 0.106461 Te\n0.878789 0.195345 0.519601 Te\n0.519601 0.878789 0.195345 Te\n0.195345 0.519601 0.878789 Te\n0.017409 0.698437 0.382405 Te\n0.382405 0.017409 0.698437 Te\n0.698437 0.382405 0.017409 Te\n0.290431 0.290431 0.290431 Te\n0.085692 0.825978 0.584911 Pd\n0.584911 0.085692 0.825978 Pd\n0.825978 0.584911 0.085692 Pd\n0.078650 0.327053 0.594043 Pd\n0.594043 0.078650 0.327053 Pd\n0.327053 0.594043 0.078650 Pd\n0.296191 0.829143 0.564780 Pd\n0.564780 0.296191 0.829143 Pd\n0.829143 0.564780 0.296191 Pd\n0.066035 0.328990 0.795127 Pd\n0.795127 0.066035 0.328990 Pd\n0.328990 0.795127 0.066035 Pd\n0.509353 0.509353 0.509353 Pd\n0.009596 0.009596 0.009596 Pd\n0.887979 0.887979 0.887979 Pd\n0.387810 0.387810 0.387810 Pd\n0.230858 0.230858 0.230858 Pd\n0.732477 0.732477 0.732477 Pd\n0.167336 0.167336 0.167336 Pd\n0.666930 0.666930 0.666930 Pd\n0.960667 0.230169 0.603170 Pd\n0.603170 0.960667 0.230169 Pd\n0.230169 0.603170 0.960667 Pd\n0.097817 0.732347 0.466267 Pd\n0.466267 0.097817 0.732347 Pd\n0.732347 0.466267 0.097817 Pd\n0.299095 0.933816 0.662866 Pd\n0.662866 0.299095 0.933816 Pd\n0.933816 0.662866 0.299095 Pd\n0.156703 0.437215 0.801000 Pd\n0.801001 0.156703 0.437215 Pd\n0.437215 0.801000 0.156703 Pd\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Pd"
],
"chemical_system": "Ga-Pd-Te",
"density": 10.6304730820202,
"density_atomic": 0.05913910789938377,
"volume": 744.0085175931184,
"volume_molar": 10.183009135419764,
"formula_full": "Ga3 Te9 Pd32",
"formula_reduced": "Ga3Te9Pd32",
"formula_anonymous": "A3B9C32",
"energy": -218.66226057,
"energy_per_atom": -4.969596831136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.66226057,
"band_gap": 0.0308999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.171000Z",
"spacegroup": 146
},
{
"id": "mp-9510",
"created_at": "2022-09-04T14:44:58.737536Z",
"structure_string": "Tl4 P2 Au2 S8\n1.0\n6.842394 0.000000 0.000000\n0.000000 6.625654 0.000000\n0.000000 0.378477 9.544953\nTl P Au S\n4 2 2 8\ndirect\n0.250000 0.789605 0.452889 Tl\n0.750000 0.210395 0.547111 Tl\n0.750000 0.549720 0.150106 Tl\n0.250000 0.450280 0.849894 Tl\n0.750000 0.720140 0.731978 P\n0.250000 0.279860 0.268022 P\n0.500000 0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.250000 0.301422 0.478366 S\n0.750000 0.698578 0.521634 S\n0.250000 0.552514 0.161128 S\n0.750000 0.447486 0.838872 S\n0.996120 0.114428 0.227090 S\n0.496120 0.885572 0.772910 S\n0.503880 0.114428 0.227090 S\n0.003880 0.885572 0.772910 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Tl",
"P",
"Au",
"S"
],
"chemical_system": "Au-P-S-Tl",
"density": 5.870987142438443,
"density_atomic": 0.03697510002207687,
"volume": 432.72364349107414,
"volume_molar": 16.287016820520662,
"formula_full": "Tl4 P2 Au2 S8",
"formula_reduced": "Tl2PAuS4",
"formula_anonymous": "ABC2D4",
"energy": -69.62846975000001,
"energy_per_atom": -4.3517793593750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.60446975,
"band_gap": 1.2994000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.624000Z",
"spacegroup": 11
},
{
"id": "mp-1196138",
"created_at": "2022-09-04T14:44:58.738206Z",
"structure_string": "Yb56 Al4 Sb44\n1.0\n-8.357513 8.357513 11.103923\n8.357513 -8.357513 11.103923\n8.357513 8.357513 -11.103923\nYb Al Sb\n56 4 44\ndirect\n0.003258 0.722068 0.633415 Yb\n0.503258 0.869843 0.281190 Yb\n0.972068 0.753258 0.133415 Yb\n0.472068 0.338653 0.218810 Yb\n0.746742 0.527932 0.866585 Yb\n0.246742 0.380157 0.218810 Yb\n0.777932 0.496742 0.366585 Yb\n0.277932 0.911347 0.281190 Yb\n0.588653 0.222068 0.718810 Yb\n0.088653 0.369843 0.366585 Yb\n0.119843 0.253258 0.781190 Yb\n0.619843 0.838653 0.866585 Yb\n0.161347 0.027932 0.781190 Yb\n0.661347 0.880157 0.133415 Yb\n0.630157 0.996742 0.718810 Yb\n0.130157 0.411347 0.633415 Yb\n0.848409 0.743545 0.850309 Yb\n0.348409 0.498100 0.104864 Yb\n0.993545 0.598409 0.350309 Yb\n0.493545 0.143236 0.395136 Yb\n0.901591 0.506455 0.649691 Yb\n0.401591 0.751900 0.395136 Yb\n0.756455 0.651591 0.149691 Yb\n0.256455 0.106764 0.104864 Yb\n0.393236 0.243545 0.895136 Yb\n0.893236 0.998100 0.149691 Yb\n0.748100 0.098409 0.604864 Yb\n0.248100 0.643236 0.649691 Yb\n0.356764 0.006455 0.604864 Yb\n0.856764 0.251900 0.350309 Yb\n0.001900 0.151591 0.895136 Yb\n0.501900 0.606764 0.850309 Yb\n0.978196 0.375000 0.103196 Yb\n0.478196 0.375000 0.603196 Yb\n0.625000 0.728196 0.603196 Yb\n0.125000 0.521804 0.896804 Yb\n0.771804 0.875000 0.396804 Yb\n0.271804 0.875000 0.896804 Yb\n0.625000 0.228196 0.103196 Yb\n0.125000 0.021804 0.396804 Yb\n0.212325 0.192244 0.340216 Yb\n0.712325 0.372109 0.020081 Yb\n0.442244 0.962325 0.840216 Yb\n0.942244 0.102028 0.479919 Yb\n0.537675 0.057756 0.159784 Yb\n0.037675 0.877891 0.479919 Yb\n0.307756 0.287675 0.659784 Yb\n0.807756 0.147972 0.020081 Yb\n0.352028 0.692244 0.979919 Yb\n0.852028 0.872109 0.659784 Yb\n0.622109 0.462325 0.520081 Yb\n0.122109 0.602028 0.159784 Yb\n0.397972 0.557756 0.520081 Yb\n0.897972 0.377891 0.840216 Yb\n0.127891 0.787675 0.979919 Yb\n0.627891 0.647972 0.340216 Yb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.885136 0.885136 0.270272 Sb\n0.385136 0.114864 0.000000 Sb\n0.135136 0.635136 0.770272 Sb\n0.635136 0.864864 0.500000 Sb\n0.864864 0.364864 0.229728 Sb\n0.364864 0.135136 0.500000 Sb\n0.614864 0.614864 0.729728 Sb\n0.114864 0.385136 0.000000 Sb\n0.069108 0.925558 0.865993 Sb\n0.569108 0.703115 0.143550 Sb\n0.175558 0.819108 0.365993 Sb\n0.675558 0.309565 0.356450 Sb\n0.680892 0.324442 0.634007 Sb\n0.180892 0.546885 0.356450 Sb\n0.574442 0.430892 0.134007 Sb\n0.074442 0.940435 0.143550 Sb\n0.559565 0.425558 0.856450 Sb\n0.059565 0.203115 0.134007 Sb\n0.953115 0.319108 0.643550 Sb\n0.453115 0.809565 0.634007 Sb\n0.190435 0.824442 0.643550 Sb\n0.690435 0.046885 0.365993 Sb\n0.796885 0.930892 0.856450 Sb\n0.296885 0.440435 0.865993 Sb\n0.791642 0.645782 0.593063 Sb\n0.291642 0.698579 0.145860 Sb\n0.895782 0.541642 0.093063 Sb\n0.395782 0.302719 0.354140 Sb\n0.958358 0.604218 0.906937 Sb\n0.458358 0.551421 0.354140 Sb\n0.854218 0.708358 0.406937 Sb\n0.354218 0.947281 0.145860 Sb\n0.552719 0.145782 0.854140 Sb\n0.052719 0.198579 0.406937 Sb\n0.948579 0.041642 0.645860 Sb\n0.448579 0.802719 0.906937 Sb\n0.197281 0.104218 0.645860 Sb\n0.697281 0.051421 0.093063 Sb\n0.801421 0.208358 0.854140 Sb\n0.301421 0.447281 0.593063 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Sb"
],
"chemical_system": "Al-Sb-Yb",
"density": 8.112073068195004,
"density_atomic": 0.033522992882581475,
"volume": 3102.348300590975,
"volume_molar": 17.964209762216964,
"formula_full": "Yb56 Al4 Sb44",
"formula_reduced": "Yb14AlSb11",
"formula_anonymous": "AB11C14",
"energy": -393.9991877,
"energy_per_atom": -3.7884537278846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.5511877,
"band_gap": 0.4356,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2654052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.467000Z",
"spacegroup": 142
},
{
"id": "mp-1026848",
"created_at": "2022-09-04T14:44:58.741711Z",
"structure_string": "K1 Mg14 Sb1\n1.0\n6.552874 0.040534 0.000000\n-3.241334 5.614155 0.000000\n0.000000 0.000000 10.591701\nK Mg Sb\n1 14 1\ndirect\n0.166665 0.333332 0.125000 K\n0.165693 0.332846 0.625000 Mg\n0.164184 0.832092 0.625000 Mg\n0.665908 0.327889 0.125000 Mg\n0.667036 0.335278 0.625000 Mg\n0.665908 0.838018 0.125000 Mg\n0.667036 0.831757 0.625000 Mg\n0.337404 0.164261 0.386207 Mg\n0.337404 0.164261 0.863793 Mg\n0.337404 0.673144 0.386207 Mg\n0.337404 0.673144 0.863793 Mg\n0.824512 0.162256 0.386586 Mg\n0.824512 0.162256 0.863414 Mg\n0.830259 0.665130 0.373081 Mg\n0.830259 0.665130 0.876919 Mg\n0.178414 0.839207 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Sb"
],
"chemical_system": "K-Mg-Sb",
"density": 2.1279815723537983,
"density_atomic": 0.04091568428389868,
"volume": 391.0480853499104,
"volume_molar": 14.71841633691034,
"formula_full": "K1 Mg14 Sb1",
"formula_reduced": "KMg14Sb",
"formula_anonymous": "ABC14",
"energy": -27.30739742,
"energy_per_atom": -1.70671233875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.11539742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.333000Z",
"spacegroup": 38
},
{
"id": "mp-677260",
"created_at": "2022-09-04T14:44:58.748086Z",
"structure_string": "Na2 Co6 O12\n1.0\n4.878589 0.000000 4.878590\n2.439295 1.991676 2.439295\n-3.809753 0.000000 7.062147\nNa Co O\n2 6 12\ndirect\n0.085021 0.333333 0.744936 Na\n0.748312 0.333333 0.755064 Na\n0.990381 0.939556 0.070264 Co\n0.236730 0.939556 0.429736 Co\n0.342751 0.980963 0.070264 Co\n0.596604 0.079481 0.070264 Co\n0.490582 0.079481 0.429736 Co\n0.842952 0.980963 0.429736 Co\n0.945688 0.333333 0.162937 O\n0.586769 0.333333 0.239693 O\n0.752428 0.557855 0.926313 O\n0.856384 0.557855 0.573687 O\n0.443097 0.333333 0.670710 O\n0.390236 0.333333 0.829290 O\n0.976950 0.700692 0.926313 O\n0.080905 0.741454 0.573687 O\n0.246564 0.333333 0.260307 O\n0.887646 0.333333 0.337063 O\n0.344309 0.741454 0.926313 O\n0.489024 0.700692 0.573687 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 9.29903632231277,
"density_atomic": 0.1893265814000671,
"volume": 105.63757002371412,
"volume_molar": 3.1808215811358154,
"formula_full": "Na2 Co6 O12",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -64.45734567,
"energy_per_atom": -3.2228672835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.69734567,
"band_gap": 0.192400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.669000Z",
"spacegroup": 155
}
]
}