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=-density&page=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=1761",
"results": [
{
"id": "mp-1198841",
"created_at": "2022-09-04T14:44:41.183072Z",
"structure_string": "Nb4 Bi16 Br4 O32\n1.0\n5.580904 0.000000 0.000000\n0.000000 5.653938 0.000000\n0.000000 0.000000 29.812772\nNb Bi Br O\n4 16 4 32\ndirect\n0.998317 0.257235 0.249695 Nb\n0.498317 0.742765 0.750305 Nb\n0.498317 0.757235 0.250305 Nb\n0.998317 0.242765 0.749695 Nb\n0.985523 0.693955 0.340122 Bi\n0.485523 0.306045 0.659878 Bi\n0.485523 0.193955 0.159878 Bi\n0.985523 0.806045 0.840122 Bi\n0.997788 0.241565 0.072558 Bi\n0.497788 0.758435 0.927442 Bi\n0.497788 0.741565 0.427442 Bi\n0.997788 0.258435 0.572558 Bi\n0.027436 0.697193 0.158422 Bi\n0.527436 0.302807 0.841578 Bi\n0.527436 0.197193 0.341578 Bi\n0.027436 0.802807 0.658422 Bi\n0.016275 0.242482 0.427436 Bi\n0.516275 0.757518 0.572564 Bi\n0.516275 0.742482 0.072564 Bi\n0.016275 0.257518 0.927436 Bi\n0.505268 0.249950 0.501532 Br\n0.005268 0.750050 0.498468 Br\n0.005268 0.749950 0.998468 Br\n0.505268 0.250050 0.001532 Br\n0.751821 0.994607 0.110167 O\n0.251821 0.005393 0.889833 O\n0.251821 0.494607 0.389833 O\n0.751821 0.505393 0.610167 O\n0.254617 0.002353 0.108389 O\n0.754617 0.997647 0.891611 O\n0.754617 0.502353 0.391611 O\n0.254617 0.497647 0.608389 O\n0.762056 0.495370 0.109294 O\n0.262056 0.504630 0.890706 O\n0.262056 0.995370 0.390706 O\n0.762056 0.004630 0.609294 O\n0.255593 0.504967 0.107905 O\n0.755593 0.495033 0.892095 O\n0.755593 0.004967 0.392095 O\n0.255593 0.995033 0.607905 O\n0.393886 0.831966 0.187359 O\n0.893886 0.168034 0.812641 O\n0.893886 0.331966 0.312641 O\n0.393886 0.668034 0.687359 O\n0.613389 0.831391 0.312106 O\n0.113389 0.168609 0.687894 O\n0.113389 0.331391 0.187894 O\n0.613389 0.668609 0.812106 O\n0.245349 0.553141 0.267799 O\n0.745349 0.446859 0.732201 O\n0.745349 0.053141 0.232201 O\n0.245349 0.946859 0.767799 O\n0.741682 0.546310 0.232880 O\n0.241682 0.453690 0.767120 O\n0.241682 0.046310 0.267120 O\n0.741682 0.953690 0.732880 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nb",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-Nb-O",
"density": 8.026152008359063,
"density_atomic": 0.05952920386849352,
"volume": 940.7147477347435,
"volume_molar": 10.116279689047353,
"formula_full": "Nb4 Bi16 Br4 O32",
"formula_reduced": "NbBi4BrO8",
"formula_anonymous": "ABC4D8",
"energy": -380.58461839,
"energy_per_atom": -6.796153899821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.46461839,
"band_gap": 1.4811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.512000Z",
"spacegroup": 33
},
{
"id": "mp-1210063",
"created_at": "2022-09-04T14:44:09.412004Z",
"structure_string": "Na4 Re4 O8\n1.0\n-2.969287 2.969287 5.660034\n2.969287 -2.969287 5.660034\n2.969287 2.969287 -5.660034\nNa Re O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Na\n0.375000 0.625000 0.750000 Na\n0.375000 0.625000 0.250000 Na\n0.375000 0.125000 0.750000 Na\n0.375000 0.125000 0.250000 Re\n0.875000 0.125000 0.750000 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.171604 0.379132 0.207528 O\n0.171604 0.964075 0.792472 O\n0.129132 0.421604 0.707528 O\n0.578396 0.870868 0.292472 O\n0.714075 0.421604 0.292472 O\n0.578396 0.285925 0.707528 O\n0.620868 0.828396 0.792472 O\n0.035925 0.828396 0.207528 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Re",
"O"
],
"chemical_system": "Na-O-Re",
"density": 8.025923748143796,
"density_atomic": 0.08015610353263562,
"volume": 199.61050119515338,
"volume_molar": 7.513015846071012,
"formula_full": "Na4 Re4 O8",
"formula_reduced": "NaReO2",
"formula_anonymous": "ABC2",
"energy": -115.46959086,
"energy_per_atom": -7.21684942875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.97359086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.911000Z",
"spacegroup": 141
},
{
"id": "mp-2437",
"created_at": "2022-09-04T14:39:05.129790Z",
"structure_string": "Ir2 F6\n1.0\n4.925030 -2.515101 0.000000\n4.925030 2.515101 0.000000\n3.640625 0.000000 4.162632\nIr F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.410569 0.089431 0.750000 F\n0.589431 0.910569 0.250000 F\n0.750000 0.410569 0.089431 F\n0.089431 0.750000 0.410569 F\n0.910569 0.250000 0.589431 F\n0.250000 0.589431 0.910569 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"F"
],
"chemical_system": "F-Ir",
"density": 8.025758447827224,
"density_atomic": 0.07757605002235374,
"volume": 103.12461123883956,
"volume_molar": 7.762886558757123,
"formula_full": "Ir2 F6",
"formula_reduced": "IrF3",
"formula_anonymous": "AB3",
"energy": -42.02506336,
"energy_per_atom": -5.25313292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.25306336,
"band_gap": 1.1410999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.841000Z",
"spacegroup": 167
},
{
"id": "mp-676287",
"created_at": "2022-09-04T14:46:33.072929Z",
"structure_string": "Ce6 Th4 O19\n1.0\n9.782800 3.409014 0.000000\n-9.782800 3.409014 0.000000\n0.000000 2.256756 6.430132\nCe Th O\n6 4 19\ndirect\n0.025434 0.025434 0.995554 Ce\n0.495830 0.495830 0.524775 Ce\n0.094071 0.900193 0.497660 Ce\n0.601129 0.389566 0.995164 Ce\n0.900193 0.094071 0.497660 Ce\n0.389566 0.601129 0.995164 Ce\n0.798224 0.192023 0.000301 Th\n0.699267 0.301970 0.495733 Th\n0.301970 0.699267 0.495733 Th\n0.192023 0.798224 0.000301 Th\n0.230118 0.029321 0.124355 O\n0.822891 0.418851 0.122644 O\n0.418851 0.822891 0.122644 O\n0.724627 0.523231 0.629547 O\n0.491994 0.308008 0.354356 O\n0.317899 0.929293 0.621454 O\n0.029321 0.230118 0.124355 O\n0.070071 0.672245 0.375139 O\n0.929293 0.317899 0.621454 O\n0.672245 0.070071 0.375139 O\n0.945395 0.762420 0.899772 O\n0.523231 0.724627 0.629547 O\n0.308008 0.491994 0.354356 O\n0.575895 0.173468 0.870795 O\n0.129482 0.129482 0.628797 O\n0.173468 0.575895 0.870795 O\n0.858333 0.858333 0.358913 O\n0.762420 0.945395 0.899772 O\n0.393753 0.393753 0.893125 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ce",
"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 8.025505051363549,
"density_atomic": 0.06761703984752736,
"volume": 428.8859740886821,
"volume_molar": 8.906247261902609,
"formula_full": "Ce6 Th4 O19",
"formula_reduced": "Ce6Th4O19",
"formula_anonymous": "A4B6C19",
"energy": -282.00757096,
"energy_per_atom": -9.72439899862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.95457096,
"band_gap": 0.1027999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.616135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.854000Z",
"spacegroup": 8
},
{
"id": "mp-1181506",
"created_at": "2022-09-04T14:47:02.058896Z",
"structure_string": "Dy4 V4 Sb12\n1.0\n5.965590 0.000000 0.000000\n0.000000 6.255350 0.000000\n0.000000 0.000000 12.835222\nDy V Sb\n4 4 12\ndirect\n0.750000 0.496259 0.310477 Dy\n0.250000 0.503741 0.689523 Dy\n0.250000 0.003741 0.310477 Dy\n0.750000 0.996259 0.689523 Dy\n0.500000 0.250000 0.900188 V\n0.000000 0.750000 0.099812 V\n0.500000 0.750000 0.099812 V\n0.000000 0.250000 0.900188 V\n0.750000 0.394372 0.066038 Sb\n0.250000 0.605628 0.933962 Sb\n0.250000 0.105628 0.066038 Sb\n0.750000 0.894372 0.933962 Sb\n0.750000 0.005498 0.227184 Sb\n0.250000 0.994502 0.772816 Sb\n0.250000 0.494502 0.227184 Sb\n0.750000 0.505498 0.772816 Sb\n0.500000 0.250000 0.501786 Sb\n0.000000 0.750000 0.498214 Sb\n0.500000 0.750000 0.498214 Sb\n0.000000 0.250000 0.501786 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"V",
"Sb"
],
"chemical_system": "Dy-Sb-V",
"density": 8.025466840769417,
"density_atomic": 0.041756260132488524,
"volume": 478.9700978138837,
"volume_molar": 14.42212674433088,
"formula_full": "Dy4 V4 Sb12",
"formula_reduced": "DyVSb3",
"formula_anonymous": "ABC3",
"energy": -116.83518465999998,
"energy_per_atom": -5.841759232999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.53118466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0587175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.373000Z",
"spacegroup": 57
},
{
"id": "mp-1206425",
"created_at": "2022-09-04T14:46:29.187333Z",
"structure_string": "Co4 N1\n1.0\n3.724684 0.000000 0.000000\n0.000000 3.724684 0.000000\n0.000000 0.000000 3.724684\nCo N\n4 1\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"N"
],
"chemical_system": "Co-N",
"density": 8.025424260994715,
"density_atomic": 0.09676130216802536,
"volume": 51.67355014835924,
"volume_molar": 6.223707851246764,
"formula_full": "Co4 N1",
"formula_reduced": "Co4N",
"formula_anonymous": "AB4",
"energy": -36.72002326,
"energy_per_atom": -7.344004652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.35902326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3411679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.072000Z",
"spacegroup": 221
},
{
"id": "mp-1215497",
"created_at": "2022-09-04T14:41:06.912026Z",
"structure_string": "Zn3 Ag1\n1.0\n1.444665 -2.502233 0.000000\n1.444665 2.502233 0.000000\n0.000000 0.000000 8.702936\nZn Ag\n3 1\ndirect\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.256916 Zn\n0.333333 0.666667 0.743084 Zn\n0.666667 0.333333 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Ag"
],
"chemical_system": "Ag-Zn",
"density": 8.02542385389239,
"density_atomic": 0.0635725024577876,
"volume": 62.920285427744744,
"volume_molar": 9.472870387631392,
"formula_full": "Zn3 Ag1",
"formula_reduced": "Zn3Ag",
"formula_anonymous": "AB3",
"energy": -6.72407485,
"energy_per_atom": -1.6810187125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.72407485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.760000Z",
"spacegroup": 187
},
{
"id": "mp-1224163",
"created_at": "2022-09-04T14:43:13.736602Z",
"structure_string": "Ho4 Fe5 Si3\n1.0\n4.029143 0.000000 0.000000\n0.000000 4.029143 0.000000\n0.000000 0.000000 13.041394\nHo Fe Si\n4 5 3\ndirect\n0.500000 0.500000 0.159629 Ho\n0.500000 0.500000 0.658905 Ho\n0.000000 0.000000 0.338368 Ho\n0.000000 0.000000 0.843945 Ho\n0.500000 0.000000 0.000988 Fe\n0.500000 0.000000 0.500267 Fe\n0.000000 0.500000 0.000988 Fe\n0.000000 0.500000 0.500267 Fe\n0.500000 0.500000 0.404953 Fe\n0.500000 0.500000 0.910171 Si\n0.000000 0.000000 0.088994 Si\n0.000000 0.000000 0.592524 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Si"
],
"chemical_system": "Fe-Ho-Si",
"density": 8.025302850265732,
"density_atomic": 0.05668026440189823,
"volume": 211.71390300709533,
"volume_molar": 10.624757706314293,
"formula_full": "Ho4 Fe5 Si3",
"formula_reduced": "Ho4Fe5Si3",
"formula_anonymous": "A3B4C5",
"energy": -82.15207377,
"energy_per_atom": -6.8460061475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.36507377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4202061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.010000Z",
"spacegroup": 99
},
{
"id": "mp-1215506",
"created_at": "2022-09-04T14:44:16.934523Z",
"structure_string": "Zr2 Cr1 Co3\n1.0\n4.138228 -2.517921 0.000000\n4.138228 2.517921 0.000000\n2.606190 0.000000 4.083214\nZr Cr Co\n2 1 3\ndirect\n0.626610 0.626610 0.626610 Zr\n0.373390 0.373390 0.373390 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Zr",
"density": 8.025270639775352,
"density_atomic": 0.07051192936352178,
"volume": 85.09198449339274,
"volume_molar": 8.540598469449138,
"formula_full": "Zr2 Cr1 Co3",
"formula_reduced": "Zr2CrCo3",
"formula_anonymous": "AB2C3",
"energy": -49.54368451,
"energy_per_atom": -8.257280751666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.54368451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7499633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.234000Z",
"spacegroup": 166
},
{
"id": "mp-1101717",
"created_at": "2022-09-04T14:40:36.407765Z",
"structure_string": "Pr16 Hf16 O64\n1.0\n10.827321 0.000000 0.000000\n0.000000 10.827321 0.000000\n0.000000 0.000000 10.827321\nPr Hf O\n16 16 64\ndirect\n0.122987 0.377407 0.375908 Pr\n0.124092 0.877013 0.877407 Pr\n0.122593 0.624092 0.622987 Pr\n0.125097 0.125097 0.125097 Pr\n0.374903 0.874903 0.625097 Pr\n0.377407 0.375908 0.122987 Pr\n0.375908 0.122987 0.377407 Pr\n0.377013 0.622593 0.875908 Pr\n0.622987 0.122593 0.624092 Pr\n0.624092 0.622987 0.122593 Pr\n0.622593 0.875908 0.377013 Pr\n0.625097 0.374903 0.874903 Pr\n0.874903 0.625097 0.374903 Pr\n0.877407 0.124092 0.877013 Pr\n0.875908 0.377013 0.622593 Pr\n0.877013 0.877407 0.124092 Pr\n0.120295 0.617904 0.116282 Hf\n0.116282 0.120295 0.617904 Hf\n0.122978 0.877022 0.377022 Hf\n0.117904 0.383718 0.879705 Hf\n0.382096 0.616282 0.379705 Hf\n0.377022 0.122978 0.877022 Hf\n0.383718 0.879705 0.117904 Hf\n0.379705 0.382096 0.616282 Hf\n0.620295 0.882096 0.883718 Hf\n0.616282 0.379705 0.382096 Hf\n0.622978 0.622978 0.622978 Hf\n0.617904 0.116282 0.120295 Hf\n0.882096 0.883718 0.620295 Hf\n0.877022 0.377022 0.122978 Hf\n0.883718 0.620295 0.882096 Hf\n0.879705 0.117904 0.383718 Hf\n0.035127 0.744333 0.248807 O\n0.001018 0.995634 0.282173 O\n0.001472 0.730423 0.998867 O\n0.002827 0.002827 0.002827 O\n0.989818 0.010182 0.510182 O\n0.998867 0.001472 0.730423 O\n0.004366 0.782173 0.498982 O\n0.039846 0.250552 0.751399 O\n0.249448 0.248601 0.539846 O\n0.248601 0.539846 0.249448 O\n0.256604 0.243396 0.756604 O\n0.248807 0.035127 0.744333 O\n0.217827 0.998982 0.495634 O\n0.230423 0.501133 0.998528 O\n0.255667 0.748807 0.464873 O\n0.248783 0.748783 0.751217 O\n0.251217 0.251217 0.251217 O\n0.244333 0.251193 0.964873 O\n0.269577 0.498867 0.498528 O\n0.282173 0.001018 0.995634 O\n0.251193 0.964873 0.244333 O\n0.243396 0.756604 0.256604 O\n0.251399 0.460154 0.749448 O\n0.250552 0.751399 0.039846 O\n0.460154 0.749448 0.251399 O\n0.497173 0.997173 0.502827 O\n0.510182 0.989818 0.010182 O\n0.501133 0.998528 0.230423 O\n0.495634 0.217827 0.998982 O\n0.498528 0.269577 0.498867 O\n0.464873 0.255667 0.748807 O\n0.498982 0.004366 0.782173 O\n0.501018 0.504366 0.717827 O\n0.535127 0.755667 0.751193 O\n0.501472 0.769577 0.001133 O\n0.502827 0.497173 0.997173 O\n0.498867 0.498528 0.269577 O\n0.489818 0.489818 0.489818 O\n0.504366 0.717827 0.501018 O\n0.539846 0.249448 0.248601 O\n0.749448 0.251399 0.460154 O\n0.748601 0.960154 0.750552 O\n0.756604 0.256604 0.243396 O\n0.748807 0.464873 0.255667 O\n0.717827 0.501018 0.504366 O\n0.730423 0.998867 0.001472 O\n0.755667 0.751193 0.535127 O\n0.748783 0.751217 0.248783 O\n0.751217 0.248783 0.748783 O\n0.744333 0.248807 0.035127 O\n0.769577 0.001133 0.501472 O\n0.782173 0.498982 0.004366 O\n0.751193 0.535127 0.755667 O\n0.743396 0.743396 0.743396 O\n0.751399 0.039846 0.250552 O\n0.750552 0.748601 0.960154 O\n0.960154 0.750552 0.748601 O\n0.995634 0.282173 0.001018 O\n0.010182 0.510182 0.989818 O\n0.001133 0.501472 0.769577 O\n0.997173 0.502827 0.497173 O\n0.998528 0.230423 0.501133 O\n0.964873 0.244333 0.251193 O\n0.998982 0.495634 0.217827 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Pr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Pr",
"density": 8.025142823824483,
"density_atomic": 0.07563245458185969,
"volume": 1269.2963692735345,
"volume_molar": 7.962376460335587,
"formula_full": "Pr16 Hf16 O64",
"formula_reduced": "PrHfO4",
"formula_anonymous": "ABC4",
"energy": -886.20951121,
"energy_per_atom": -9.231349075104166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.24151121,
"band_gap": 0.3012000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0308221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.832000Z",
"spacegroup": 198
},
{
"id": "mp-768230",
"created_at": "2022-09-04T14:43:19.359520Z",
"structure_string": "Sm2 Ta2 O8\n1.0\n1.964532 -7.498906 0.000000\n1.964532 7.498906 0.000000\n0.000000 0.000000 5.552324\nSm Ta O\n2 2 8\ndirect\n0.816737 0.183263 0.866993 Sm\n0.183263 0.816737 0.366993 Sm\n0.584865 0.415135 0.809426 Ta\n0.415135 0.584865 0.309426 Ta\n0.907383 0.092617 0.267077 O\n0.700785 0.299215 0.595685 O\n0.665130 0.334870 0.082158 O\n0.529466 0.470534 0.463459 O\n0.470534 0.529466 0.963459 O\n0.334870 0.665130 0.582158 O\n0.299215 0.700785 0.095685 O\n0.092617 0.907383 0.767077 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Ta",
"O"
],
"chemical_system": "O-Sm-Ta",
"density": 8.025093744945783,
"density_atomic": 0.0733532621317978,
"volume": 163.59190649815883,
"volume_molar": 8.209779067738927,
"formula_full": "Sm2 Ta2 O8",
"formula_reduced": "SmTaO4",
"formula_anonymous": "ABC4",
"energy": -116.45960663,
"energy_per_atom": -9.704967219166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.96360663,
"band_gap": 3.2442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.628000Z",
"spacegroup": 36
},
{
"id": "mp-1225056",
"created_at": "2022-09-04T14:40:39.132116Z",
"structure_string": "Ga1 Fe1 Bi2 O6\n1.0\n3.750075 0.000000 0.000000\n0.136927 5.932596 0.000000\n0.173889 1.394168 5.948044\nGa Fe Bi O\n1 1 2 6\ndirect\n0.542737 0.007942 0.553177 Ga\n0.548589 0.522529 0.066456 Fe\n0.001535 0.005252 0.002448 Bi\n0.003672 0.496415 0.504830 Bi\n0.569824 0.800702 0.370602 O\n0.571628 0.306514 0.880100 O\n0.042559 0.078840 0.623470 O\n0.043483 0.572866 0.120553 O\n0.544959 0.327560 0.372325 O\n0.547614 0.830180 0.871440 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ga",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Ga-O",
"density": 8.025052070684476,
"density_atomic": 0.07556855178293599,
"volume": 132.33017920899317,
"volume_molar": 7.969109659925825,
"formula_full": "Ga1 Fe1 Bi2 O6",
"formula_reduced": "GaFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -66.69200026,
"energy_per_atom": -6.669200026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.31400026,
"band_gap": 1.6718000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.824000Z",
"spacegroup": 1
}
]
}