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=created_at&page=10179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10177",
"results": [
{
"id": "mp-1040321",
"created_at": "2022-09-04T14:46:58.189011Z",
"structure_string": "Mg30 Ti1 Cd1 O32\n1.0\n8.575972 0.000000 0.000000\n0.000000 8.575972 0.000000\n0.000000 0.000000 8.599316\nMg Ti Cd O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250050 0.250050 0.000000 Mg\n0.250050 0.749950 0.000000 Mg\n0.749950 0.250050 0.000000 Mg\n0.749950 0.749950 0.000000 Mg\n0.250096 0.250096 0.500000 Mg\n0.250096 0.749904 0.500000 Mg\n0.749904 0.250096 0.500000 Mg\n0.749904 0.749904 0.500000 Mg\n0.000000 0.250178 0.251313 Mg\n0.000000 0.749822 0.251313 Mg\n0.500000 0.247981 0.252381 Mg\n0.500000 0.752019 0.252381 Mg\n0.000000 0.250178 0.748687 Mg\n0.000000 0.749822 0.748687 Mg\n0.500000 0.247981 0.747619 Mg\n0.500000 0.752019 0.747619 Mg\n0.250178 0.000000 0.251313 Mg\n0.247981 0.500000 0.252381 Mg\n0.749822 0.000000 0.251313 Mg\n0.752019 0.500000 0.252381 Mg\n0.250178 0.000000 0.748687 Mg\n0.247981 0.500000 0.747619 Mg\n0.749822 0.000000 0.748687 Mg\n0.752019 0.500000 0.747619 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.257409 O\n0.000000 0.500000 0.251363 O\n0.500000 0.000000 0.251363 O\n0.500000 0.500000 0.263953 O\n0.000000 0.000000 0.742591 O\n0.000000 0.500000 0.748637 O\n0.500000 0.000000 0.748637 O\n0.500000 0.500000 0.736047 O\n0.250296 0.250296 0.249008 O\n0.250296 0.749704 0.249008 O\n0.749704 0.250296 0.249008 O\n0.749704 0.749704 0.249008 O\n0.250296 0.250296 0.750992 O\n0.250296 0.749704 0.750992 O\n0.749704 0.250296 0.750992 O\n0.749704 0.749704 0.750992 O\n0.000000 0.249680 0.000000 O\n0.000000 0.750320 0.000000 O\n0.500000 0.235640 0.000000 O\n0.500000 0.764360 0.000000 O\n0.000000 0.250522 0.500000 O\n0.000000 0.749478 0.500000 O\n0.500000 0.248418 0.500000 O\n0.500000 0.751582 0.500000 O\n0.249680 0.000000 0.000000 O\n0.235640 0.500000 0.000000 O\n0.750320 0.000000 0.000000 O\n0.764360 0.500000 0.000000 O\n0.250522 0.000000 0.500000 O\n0.248418 0.500000 0.500000 O\n0.749478 0.000000 0.500000 O\n0.751582 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Ti",
"density": 3.679453515428757,
"density_atomic": 0.101192740322207,
"volume": 632.456437054853,
"volume_molar": 5.9511588883006326,
"formula_full": "Mg30 Ti1 Cd1 O32",
"formula_reduced": "Mg30TiCdO32",
"formula_anonymous": "ABC30D32",
"energy": -404.25747994,
"energy_per_atom": -6.3165231240625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.27347994,
"band_gap": 0.2019000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8851735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.562000Z",
"spacegroup": 123
},
{
"id": "mp-1216505",
"created_at": "2022-09-04T14:46:58.190586Z",
"structure_string": "V12 Ga14\n1.0\n6.449702 4.585833 0.000000\n-6.449702 4.585833 0.000000\n0.000000 4.415103 6.460671\nV Ga\n12 14\ndirect\n0.006393 0.006393 0.660278 V\n0.001577 0.342188 0.991794 V\n0.342188 0.001577 0.991794 V\n0.655137 0.655137 0.343070 V\n0.997804 0.997804 0.207271 V\n0.007803 0.795196 0.993073 V\n0.795196 0.007803 0.993073 V\n0.213028 0.213028 0.784398 V\n0.994656 0.654939 0.350486 V\n0.340037 0.340037 0.012029 V\n0.654939 0.994656 0.350486 V\n0.649435 0.649435 0.008516 V\n0.361409 0.998519 0.637300 Ga\n0.998519 0.361409 0.637300 Ga\n0.991691 0.260858 0.345977 Ga\n0.729103 0.729103 0.618384 Ga\n0.260858 0.991691 0.345977 Ga\n0.990058 0.650594 0.735822 Ga\n0.265648 0.640378 0.018306 Ga\n0.742028 0.393075 0.265557 Ga\n0.393075 0.742028 0.265557 Ga\n0.640378 0.265648 0.018306 Ga\n0.650594 0.990058 0.735822 Ga\n0.612848 0.353212 0.657683 Ga\n0.352386 0.352386 0.374059 Ga\n0.353212 0.612848 0.657683 Ga\n",
"nsites": 26,
"nelements": 2,
"elements": [
"V",
"Ga"
],
"chemical_system": "Ga-V",
"density": 6.897241607518067,
"density_atomic": 0.06803115467831251,
"volume": 382.1778437091334,
"volume_molar": 8.852033731421853,
"formula_full": "V12 Ga14",
"formula_reduced": "V6Ga7",
"formula_anonymous": "A6B7",
"energy": -156.03105721,
"energy_per_atom": -6.001194508076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.03105721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.732000Z",
"spacegroup": 8
},
{
"id": "mp-557146",
"created_at": "2022-09-04T14:46:58.192786Z",
"structure_string": "Ti2 As4 O14\n1.0\n4.052722 3.508504 0.000000\n-4.052722 3.508504 0.000000\n0.000000 2.320776 9.297426\nTi As O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.171525 0.439098 0.198270 As\n0.439098 0.171525 0.698270 As\n0.560902 0.828475 0.301730 As\n0.828475 0.560902 0.801730 As\n0.075722 0.713750 0.129126 O\n0.767342 0.751581 0.923776 O\n0.289010 0.968337 0.854183 O\n0.031663 0.710990 0.645817 O\n0.472528 0.527472 0.250000 O\n0.713750 0.075722 0.629126 O\n0.751581 0.767342 0.423776 O\n0.248419 0.232658 0.576224 O\n0.232658 0.248419 0.076224 O\n0.710990 0.031663 0.145817 O\n0.924278 0.286250 0.870874 O\n0.968337 0.289010 0.354183 O\n0.286250 0.924278 0.370874 O\n0.527472 0.472528 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"As",
"O"
],
"chemical_system": "As-O-Ti",
"density": 3.890157601622197,
"density_atomic": 0.07564295384541717,
"volume": 264.40003970325785,
"volume_molar": 7.961271280213038,
"formula_full": "Ti2 As4 O14",
"formula_reduced": "TiAs2O7",
"formula_anonymous": "AB2C7",
"energy": -147.21630636,
"energy_per_atom": -7.360815318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.59830636,
"band_gap": 2.5664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.451000Z",
"spacegroup": 15
},
{
"id": "mp-559030",
"created_at": "2022-09-04T14:46:58.201903Z",
"structure_string": "K2 B2 C8 O16\n1.0\n4.261987 -5.563226 0.000000\n4.261987 5.563226 0.000000\n0.000000 0.000000 8.422156\nK B C O\n2 2 8 16\ndirect\n0.928470 0.071530 0.750000 K\n0.071530 0.928470 0.250000 K\n0.571762 0.428238 0.250000 B\n0.428238 0.571762 0.750000 B\n0.766525 0.233475 0.158346 C\n0.714024 0.466954 0.750000 C\n0.285976 0.533046 0.250000 C\n0.533046 0.285976 0.750000 C\n0.233475 0.766525 0.658346 C\n0.466954 0.714024 0.250000 C\n0.766525 0.233475 0.341654 C\n0.233475 0.766525 0.841654 C\n0.652417 0.347583 0.109785 O\n0.855149 0.144851 0.073300 O\n0.144851 0.855149 0.926700 O\n0.347583 0.652417 0.890215 O\n0.885892 0.460455 0.750000 O\n0.629695 0.648406 0.250000 O\n0.347583 0.652417 0.609785 O\n0.460455 0.885892 0.250000 O\n0.144851 0.855149 0.573300 O\n0.370305 0.351594 0.750000 O\n0.114108 0.539545 0.250000 O\n0.539545 0.114108 0.750000 O\n0.648406 0.629695 0.750000 O\n0.351594 0.370305 0.250000 O\n0.855149 0.144851 0.426700 O\n0.652417 0.347583 0.390215 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"C",
"O"
],
"chemical_system": "B-C-K-O",
"density": 1.87885882213192,
"density_atomic": 0.07010773405364397,
"volume": 399.3853228600341,
"volume_molar": 8.589837970504181,
"formula_full": "K2 B2 C8 O16",
"formula_reduced": "KB(CO2)4",
"formula_anonymous": "ABC4D8",
"energy": -220.76889685,
"energy_per_atom": -7.884603458928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.77689685,
"band_gap": 3.2605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.848000Z",
"spacegroup": 63
},
{
"id": "mp-1194055",
"created_at": "2022-09-04T14:46:58.203302Z",
"structure_string": "Te2 C4 N8 O16\n1.0\n4.679129 7.639704 0.000000\n-4.679129 7.639704 0.000000\n0.000000 6.106631 8.453946\nTe C N O\n2 4 8 16\ndirect\n0.368921 0.631079 0.750000 Te\n0.631079 0.368921 0.250000 Te\n0.859567 0.861475 0.018734 C\n0.138525 0.140433 0.481266 C\n0.140433 0.138525 0.981266 C\n0.861475 0.859567 0.518734 C\n0.723082 0.001947 0.970380 N\n0.998053 0.276918 0.529620 N\n0.276918 0.998053 0.029620 N\n0.001947 0.723082 0.470380 N\n0.957319 0.770804 0.098254 N\n0.229196 0.042681 0.401746 N\n0.042681 0.229196 0.901746 N\n0.770804 0.957319 0.598254 N\n0.229396 0.456724 0.102902 O\n0.543276 0.770604 0.397098 O\n0.770604 0.543276 0.897098 O\n0.456724 0.229396 0.602902 O\n0.174975 0.665799 0.713325 O\n0.334201 0.825025 0.786675 O\n0.825025 0.334201 0.286675 O\n0.665799 0.174975 0.213325 O\n0.452327 0.270953 0.700714 O\n0.729047 0.547673 0.799286 O\n0.547673 0.729047 0.299286 O\n0.270953 0.452327 0.200714 O\n0.819648 0.865735 0.899862 O\n0.134265 0.180352 0.600138 O\n0.180352 0.134265 0.100138 O\n0.865735 0.819648 0.399862 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Te",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Te",
"density": 1.8442771651761252,
"density_atomic": 0.049635252888851226,
"volume": 604.4091296800549,
"volume_molar": 12.13278951854128,
"formula_full": "Te2 C4 N8 O16",
"formula_reduced": "TeC2(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -174.35842906,
"energy_per_atom": -5.8119476353333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.78242906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.064000Z",
"spacegroup": 15
},
{
"id": "mp-35785",
"created_at": "2022-09-04T14:46:58.203447Z",
"structure_string": "Y4 Cd2 S8\n1.0\n0.000000 5.656991 5.656991\n5.656991 0.000000 5.656991\n5.656991 5.656991 0.000000\nY Cd S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.125000 0.125000 Y\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367688 0.367688 0.367688 S\n0.882312 0.353063 0.882312 S\n0.353063 0.882312 0.882312 S\n0.367688 0.367688 0.896937 S\n0.882312 0.882312 0.353063 S\n0.896937 0.367688 0.367688 S\n0.882312 0.882312 0.882312 S\n0.367688 0.896937 0.367688 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Cd",
"S"
],
"chemical_system": "Cd-S-Y",
"density": 3.83857599542652,
"density_atomic": 0.03866709777795574,
"volume": 362.0649286997033,
"volume_molar": 15.574328320635551,
"formula_full": "Y4 Cd2 S8",
"formula_reduced": "Y2CdS4",
"formula_anonymous": "AB2C4",
"energy": -88.16840229,
"energy_per_atom": -6.297743020714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.14440229,
"band_gap": 1.1109000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.721000Z",
"spacegroup": 227
},
{
"id": "mp-865241",
"created_at": "2022-09-04T14:46:58.210047Z",
"structure_string": "Tm1 Nb1 Os2\n1.0\n0.000000 3.268486 3.268486\n3.268486 0.000000 3.268486\n3.268486 3.268486 0.000000\nTm Nb Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Nb",
"Os"
],
"chemical_system": "Nb-Os-Tm",
"density": 15.272760292200045,
"density_atomic": 0.05727829850204677,
"volume": 69.83447666234473,
"volume_molar": 10.513826209039374,
"formula_full": "Tm1 Nb1 Os2",
"formula_reduced": "TmNbOs2",
"formula_anonymous": "ABC2",
"energy": -37.98609312,
"energy_per_atom": -9.49652328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.98609312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.201000Z",
"spacegroup": 225
},
{
"id": "mp-1186554",
"created_at": "2022-09-04T14:46:58.210351Z",
"structure_string": "Pm6 Eu2\n1.0\n3.709195 -6.424515 0.000000\n3.709195 6.424515 0.000000\n0.000000 0.000000 5.988936\nPm Eu\n6 2\ndirect\n0.163378 0.326756 0.250000 Pm\n0.673244 0.836622 0.250000 Pm\n0.163378 0.836622 0.250000 Pm\n0.836622 0.673244 0.750000 Pm\n0.326756 0.163378 0.750000 Pm\n0.836622 0.163378 0.750000 Pm\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Eu"
],
"chemical_system": "Eu-Pm",
"density": 6.829530956846344,
"density_atomic": 0.028027883659726503,
"volume": 285.4300416372595,
"volume_molar": 21.48624859840297,
"formula_full": "Pm6 Eu2",
"formula_reduced": "Pm3Eu",
"formula_anonymous": "AB3",
"energy": -48.46358244,
"energy_per_atom": -6.057947805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.46358244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0103722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.085000Z",
"spacegroup": 194
},
{
"id": "mp-37605",
"created_at": "2022-09-04T14:46:58.217699Z",
"structure_string": "Li2 Nd2 Se4\n1.0\n-2.939118 2.939118 5.909691\n2.939118 -2.939118 5.909691\n2.939118 2.939118 -5.909691\nLi Nd Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.750037 0.750037 0.000000 Se\n0.500037 0.000037 0.500000 Se\n0.249963 0.249963 0.000000 Se\n0.999963 0.499963 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Se"
],
"chemical_system": "Li-Nd-Se",
"density": 5.027169209229504,
"density_atomic": 0.03917700004565486,
"volume": 204.2014444872556,
"volume_molar": 15.37162302621974,
"formula_full": "Li2 Nd2 Se4",
"formula_reduced": "LiNdSe2",
"formula_anonymous": "ABC2",
"energy": -42.35963918,
"energy_per_atom": -5.2949548975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.47163918,
"band_gap": 1.523,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.181000Z",
"spacegroup": 141
},
{
"id": "mp-767701",
"created_at": "2022-09-04T14:46:58.221151Z",
"structure_string": "Mn2 V1 Fe3 P6 O24\n1.0\n7.465300 -4.321107 0.000000\n7.465300 4.321107 0.000000\n4.964132 0.000000 7.054081\nMn V Fe P O\n2 1 3 6 24\ndirect\n0.997867 0.997867 0.997867 Mn\n0.498826 0.498826 0.498826 Mn\n0.145284 0.145284 0.145284 V\n0.645306 0.645306 0.645306 Fe\n0.853874 0.853874 0.853874 Fe\n0.356143 0.356143 0.356143 Fe\n0.957176 0.251965 0.543533 P\n0.543533 0.957176 0.251965 P\n0.251965 0.543533 0.957176 P\n0.752141 0.455910 0.043662 P\n0.455910 0.043662 0.752141 P\n0.043662 0.752141 0.455910 P\n0.500891 0.112582 0.316495 O\n0.316495 0.500891 0.112582 O\n0.112582 0.316495 0.500891 O\n0.942238 0.086678 0.733727 O\n0.011823 0.184731 0.375036 O\n0.764548 0.411908 0.547544 O\n0.733727 0.942238 0.086678 O\n0.547544 0.764548 0.411908 O\n0.816680 0.610972 0.004182 O\n0.411908 0.547544 0.764548 O\n0.920294 0.258079 0.065968 O\n0.610972 0.004182 0.816680 O\n0.375036 0.011823 0.184731 O\n0.086678 0.733727 0.942238 O\n0.592048 0.434691 0.238484 O\n0.184731 0.375036 0.011823 O\n0.434691 0.238484 0.592048 O\n0.258079 0.065968 0.920294 O\n0.238484 0.592048 0.434691 O\n0.004182 0.816680 0.610972 O\n0.065968 0.920294 0.258079 O\n0.883235 0.700263 0.485208 O\n0.700263 0.485208 0.883235 O\n0.485208 0.883235 0.700263 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-V",
"density": 3.277178695007257,
"density_atomic": 0.0791024213161418,
"volume": 455.1061699631408,
"volume_molar": 7.6130928229514385,
"formula_full": "Mn2 V1 Fe3 P6 O24",
"formula_reduced": "Mn2VFe3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -291.60404305,
"energy_per_atom": -8.100112306944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.31204305,
"band_gap": 0.8213999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.305000Z",
"spacegroup": 146
},
{
"id": "mp-4112",
"created_at": "2022-09-04T14:46:58.224129Z",
"structure_string": "Tl8 S4 O16\n1.0\n5.981184 0.000000 0.000000\n0.000000 7.975794 0.000000\n0.000000 0.000000 10.936491\nTl S O\n8 4 16\ndirect\n0.250000 0.992558 0.301445 Tl\n0.750000 0.007442 0.698555 Tl\n0.250000 0.492558 0.198555 Tl\n0.750000 0.507442 0.801445 Tl\n0.250000 0.670272 0.582654 Tl\n0.750000 0.329728 0.417346 Tl\n0.250000 0.170272 0.917346 Tl\n0.750000 0.829728 0.082654 Tl\n0.250000 0.222010 0.577247 S\n0.750000 0.777990 0.422753 S\n0.250000 0.722010 0.922753 S\n0.750000 0.277990 0.077247 S\n0.544739 0.711305 0.360632 O\n0.044739 0.288695 0.639368 O\n0.955261 0.211305 0.139368 O\n0.455261 0.788695 0.860632 O\n0.455261 0.288695 0.639368 O\n0.955261 0.711305 0.360632 O\n0.044739 0.788695 0.860632 O\n0.544739 0.211305 0.139368 O\n0.250000 0.282591 0.446511 O\n0.750000 0.717409 0.553489 O\n0.250000 0.782591 0.053489 O\n0.750000 0.217409 0.946511 O\n0.750000 0.464907 0.080647 O\n0.250000 0.535093 0.919353 O\n0.750000 0.964907 0.419353 O\n0.250000 0.035093 0.580647 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"S",
"O"
],
"chemical_system": "O-S-Tl",
"density": 6.427091232072149,
"density_atomic": 0.05366843610312778,
"volume": 521.7219288111168,
"volume_molar": 11.221010331711588,
"formula_full": "Tl8 S4 O16",
"formula_reduced": "Tl2SO4",
"formula_anonymous": "AB2C4",
"energy": -161.48971462999998,
"energy_per_atom": -5.767489808214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.49771463,
"band_gap": 3.7965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.336000Z",
"spacegroup": 62
},
{
"id": "mp-1111135",
"created_at": "2022-09-04T14:46:58.226833Z",
"structure_string": "Na2 Cu1 Bi1 Br6\n1.0\n0.000000 5.479449 5.479449\n5.479449 0.000000 5.479449\n5.479449 5.479449 0.000000\nNa Cu Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738837 0.261163 0.261163 Br\n0.261163 0.261163 0.738837 Br\n0.261163 0.738837 0.738837 Br\n0.261163 0.738837 0.261163 Br\n0.738837 0.261163 0.738837 Br\n0.738837 0.738837 0.261163 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cu-Na",
"density": 4.02692178862742,
"density_atomic": 0.03039200395559828,
"volume": 329.0339134796663,
"volume_molar": 19.81488541788212,
"formula_full": "Na2 Cu1 Bi1 Br6",
"formula_reduced": "Na2CuBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.917364580000005,
"energy_per_atom": -3.1917364580000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.71336458,
"band_gap": 0.8534000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.029000Z",
"spacegroup": 225
}
]
}