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=-total_magnetization&page=11571",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=11569",
"results": [
{
"id": "mp-267",
"created_at": "2022-09-04T14:48:16.787502Z",
"structure_string": "Te4 Ru2\n1.0\n4.069881 0.000000 0.000000\n0.000000 5.347614 0.000000\n0.000000 0.000000 6.468023\nTe Ru\n4 2\ndirect\n0.000000 0.221448 0.366438 Te\n0.000000 0.778552 0.633562 Te\n0.500000 0.721448 0.133562 Te\n0.500000 0.278552 0.866438 Te\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Te",
"Ru"
],
"chemical_system": "Ru-Te",
"density": 8.405141492059311,
"density_atomic": 0.04262240311313588,
"volume": 140.7710396824352,
"volume_molar": 14.129050264986175,
"formula_full": "Te4 Ru2",
"formula_reduced": "Te2Ru",
"formula_anonymous": "AB2",
"energy": -34.835151610000004,
"energy_per_atom": -5.805858601666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.14715161,
"band_gap": 0.2847000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.748000Z",
"spacegroup": 58
},
{
"id": "mp-1028590",
"created_at": "2022-09-04T14:48:09.913057Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n3.397153 0.000001 0.000000\n-1.698575 2.942047 -0.000004\n0.000005 -0.000052 38.822480\nTe W Se S\n4 4 2 2\ndirect\n0.333360 0.666720 0.706031 Te\n0.666643 0.333284 0.045441 Te\n0.666645 0.333290 0.142423 Te\n0.333367 0.666734 0.609050 Te\n0.333309 0.666617 0.093902 W\n0.333306 0.666611 0.469648 W\n0.666688 0.333376 0.281788 W\n0.666691 0.333383 0.657575 W\n0.666636 0.333270 0.427040 Se\n0.666645 0.333290 0.512247 Se\n0.333355 0.666710 0.320619 S\n0.333356 0.666714 0.242985 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"W",
"Se",
"S"
],
"chemical_system": "S-Se-Te-W",
"density": 6.281608673297844,
"density_atomic": 0.030926671688768382,
"volume": 388.01459532284656,
"volume_molar": 19.47232091640516,
"formula_full": "Te4 W4 Se2 S2",
"formula_reduced": "Te2W2SeS",
"formula_anonymous": "ABC2D2",
"energy": -87.19342356,
"energy_per_atom": -7.26611863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.55542356,
"band_gap": 2.298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.338000Z",
"spacegroup": 156
},
{
"id": "mp-1440576",
"created_at": "2022-09-04T14:39:10.148397Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n-2.626351 2.626351 5.561705\n2.626351 -2.626351 5.561705\n2.626351 2.626351 -5.561705\nDy Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Dy\n0.493619 0.493619 0.000000 Nb\n0.243619 0.743619 0.500000 Nb\n0.986721 0.406713 0.076534 O\n0.330179 0.910187 0.923466 O\n0.763279 0.843287 0.423466 O\n0.419821 0.339813 0.576534 O\n0.660187 0.236721 0.080008 O\n0.156713 0.580179 0.919992 O\n0.089813 0.013279 0.419992 O\n0.593287 0.669821 0.580008 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O",
"density": 6.912671854956242,
"density_atomic": 0.07820018326501052,
"volume": 153.45232579997312,
"volume_molar": 7.700929215973482,
"formula_full": "Dy2 Nb2 O8",
"formula_reduced": "DyNbO4",
"formula_anonymous": "ABC4",
"energy": -111.68335808999998,
"energy_per_atom": -9.3069465075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.18735809,
"band_gap": 3.6435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.793000Z",
"spacegroup": 80
},
{
"id": "mp-1187004",
"created_at": "2022-09-04T14:42:46.863283Z",
"structure_string": "Si1 Ge3\n1.0\n-1.988652 1.988652 4.693470\n1.988652 -1.988652 4.693470\n1.988652 1.988652 -4.693470\nSi Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ge"
],
"chemical_system": "Ge-Si",
"density": 5.502021638596982,
"density_atomic": 0.053875134960230164,
"volume": 74.24575368493724,
"volume_molar": 11.177959488074519,
"formula_full": "Si1 Ge3",
"formula_reduced": "SiGe3",
"formula_anonymous": "AB3",
"energy": -17.60988914,
"energy_per_atom": -4.402472285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.60988914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14Z",
"spacegroup": 139
},
{
"id": "mp-23358",
"created_at": "2022-09-04T14:43:43.571924Z",
"structure_string": "Hg10 Cl4 O8\n1.0\n-3.119910 5.968964 6.001101\n3.119910 -5.968964 6.001101\n3.119910 5.968964 -6.001101\nHg Cl O\n10 4 8\ndirect\n0.860973 0.784702 0.645675 Hg\n0.639027 0.284702 0.923728 Hg\n0.360973 0.715298 0.076272 Hg\n0.139027 0.215298 0.354325 Hg\n0.590901 0.250000 0.340901 Hg\n0.909099 0.250000 0.659099 Hg\n0.409099 0.750000 0.659099 Hg\n0.090901 0.750000 0.340901 Hg\n0.250000 0.250000 0.000000 Hg\n0.750000 0.750000 0.000000 Hg\n0.391140 0.229924 0.621064 Cl\n0.108860 0.729924 0.838784 Cl\n0.891140 0.270076 0.161216 Cl\n0.608860 0.770076 0.378936 Cl\n0.178289 0.523568 0.053443 O\n0.321711 0.375154 0.345280 O\n0.470125 0.124846 0.946557 O\n0.029875 0.976432 0.654720 O\n0.970125 0.023568 0.345280 O\n0.529875 0.875154 0.053443 O\n0.821711 0.476432 0.946557 O\n0.678289 0.624846 0.654720 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.453441038920682,
"density_atomic": 0.04921423375236234,
"volume": 447.0251454223642,
"volume_molar": 12.236583404513395,
"formula_full": "Hg10 Cl4 O8",
"formula_reduced": "Hg5(ClO2)2",
"formula_anonymous": "A2B4C5",
"energy": -66.62086648,
"energy_per_atom": -3.0282212036363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.66886647999999,
"band_gap": 0.1861999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.978000Z",
"spacegroup": 72
},
{
"id": "mp-999295",
"created_at": "2022-09-04T14:42:28.707399Z",
"structure_string": "Pr2 N2\n1.0\n4.457408 0.000000 0.000000\n0.000000 4.457408 0.000000\n0.000000 0.000000 3.713946\nPr N\n2 2\ndirect\n0.500000 0.000000 0.255000 Pr\n0.000000 0.500000 0.745000 Pr\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"N"
],
"chemical_system": "N-Pr",
"density": 6.972208740828422,
"density_atomic": 0.054207531400262327,
"volume": 73.79048439716705,
"volume_molar": 11.109417094708094,
"formula_full": "Pr2 N2",
"formula_reduced": "PrN",
"formula_anonymous": "AB",
"energy": -31.004117370000003,
"energy_per_atom": -7.751029342500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28211737,
"band_gap": 1.3293999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.817000Z",
"spacegroup": 129
},
{
"id": "mp-1027953",
"created_at": "2022-09-04T14:43:09.587199Z",
"structure_string": "Y1 Mg14 Bi1\n1.0\n6.538470 0.068978 0.000000\n-3.209498 5.559014 0.000000\n0.000000 0.000000 10.482040\nY Mg Bi\n1 14 1\ndirect\n0.165546 0.332772 0.125000 Y\n0.165644 0.332822 0.625000 Mg\n0.165128 0.832564 0.625000 Mg\n0.666408 0.329811 0.125000 Mg\n0.666622 0.333850 0.625000 Mg\n0.666408 0.836596 0.125000 Mg\n0.666622 0.832771 0.625000 Mg\n0.337599 0.170813 0.383450 Mg\n0.337599 0.170813 0.866550 Mg\n0.337599 0.666787 0.383450 Mg\n0.337599 0.666787 0.866550 Mg\n0.831638 0.165819 0.378940 Mg\n0.831638 0.165819 0.871060 Mg\n0.828031 0.664016 0.377261 Mg\n0.828031 0.664016 0.872739 Mg\n0.167889 0.833944 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Y",
"density": 2.764516804066363,
"density_atomic": 0.041741023351509976,
"volume": 383.31594952190363,
"volume_molar": 14.427391272337239,
"formula_full": "Y1 Mg14 Bi1",
"formula_reduced": "YMg14Bi",
"formula_anonymous": "ABC14",
"energy": -33.61413532,
"energy_per_atom": -2.1008834575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.61413532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.609000Z",
"spacegroup": 38
},
{
"id": "mp-752618",
"created_at": "2022-09-04T14:44:08.463437Z",
"structure_string": "Li2 Ti4 V2 O12\n1.0\n-0.000306 1.567504 -2.561646\n-5.875215 1.332980 2.575674\n6.944733 8.373137 5.125635\nLi Ti V O\n2 4 2 12\ndirect\n0.333372 0.666837 0.083352 Li\n0.333377 0.666849 0.583382 Li\n0.015374 0.030847 0.483894 Ti\n0.015350 0.030798 0.983895 Ti\n0.651226 0.302516 0.182754 Ti\n0.651237 0.302536 0.682759 Ti\n0.333318 0.666798 0.833415 V\n0.333221 0.666811 0.333497 V\n0.814497 0.628944 0.215429 O\n0.814537 0.628972 0.715404 O\n0.852359 0.704371 0.451249 O\n0.852371 0.704328 0.951228 O\n0.161268 0.322575 0.064005 O\n0.161292 0.322625 0.564027 O\n0.505305 0.010502 0.102562 O\n0.505321 0.010538 0.602582 O\n0.164812 0.329447 0.282944 O\n0.164854 0.329518 0.782949 O\n0.501808 0.003808 0.383686 O\n0.501771 0.003717 0.883656 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.6847271884410393,
"density_atomic": 0.08889743197831262,
"volume": 224.9783773830406,
"volume_molar": 6.774257282785355,
"formula_full": "Li2 Ti4 V2 O12",
"formula_reduced": "LiTi2VO6",
"formula_anonymous": "ABC2D6",
"energy": -173.85005206,
"energy_per_atom": -8.692502603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.20605206,
"band_gap": 1.2985000000000009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.601000Z",
"spacegroup": 12
},
{
"id": "mp-761105",
"created_at": "2022-09-04T14:44:08.046085Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n0.000310 4.303504 4.302373\n4.292166 0.047173 4.254846\n0.072459 4.287265 -4.285638\nLi Co O F\n2 4 2 6\ndirect\n0.625458 0.750001 0.624994 Li\n0.625506 0.750020 0.125013 Li\n0.262219 0.476516 0.194130 Co\n0.625332 0.251179 0.626432 Co\n0.988753 0.023450 0.055847 Co\n0.126490 0.248853 0.623617 Co\n0.383585 0.232068 0.818732 O\n0.865872 0.267811 0.431259 O\n0.387917 0.221435 0.349400 F\n0.859671 0.278687 0.900702 F\n0.385699 0.752222 0.368539 F\n0.862053 0.751575 0.368469 F\n0.388017 0.747484 0.881372 F\n0.863427 0.748699 0.881494 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.115017475707261,
"density_atomic": 0.08769805244169536,
"volume": 159.63866483018737,
"volume_molar": 6.8669036453275,
"formula_full": "Li2 Co4 O2 F6",
"formula_reduced": "LiCo2OF3",
"formula_anonymous": "ABC2D3",
"energy": -84.50788981,
"energy_per_atom": -6.036277843571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.80988981,
"band_gap": 1.3910999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.185000Z",
"spacegroup": 12
},
{
"id": "mp-753309",
"created_at": "2022-09-04T14:39:35.645601Z",
"structure_string": "Bi4 O2 F8\n1.0\n2.833355 6.515634 0.000000\n-2.833355 6.515634 0.000000\n0.000000 1.226350 5.700967\nBi O F\n4 2 8\ndirect\n0.108726 0.679713 0.581506 Bi\n0.679713 0.108726 0.081506 Bi\n0.320287 0.891274 0.918494 Bi\n0.891274 0.320287 0.418494 Bi\n0.961219 0.038781 0.750000 O\n0.038781 0.961219 0.250000 O\n0.304390 0.538590 0.939571 F\n0.538590 0.304390 0.439571 F\n0.719206 0.852186 0.822828 F\n0.852186 0.719206 0.322828 F\n0.147814 0.280794 0.677172 F\n0.280794 0.147814 0.177172 F\n0.461410 0.695610 0.560429 F\n0.695610 0.461410 0.060429 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.045883513710466,
"density_atomic": 0.06651074921115013,
"volume": 210.4922913370668,
"volume_molar": 9.054387195191035,
"formula_full": "Bi4 O2 F8",
"formula_reduced": "Bi2OF4",
"formula_anonymous": "AB2C4",
"energy": -76.24505245,
"energy_per_atom": -5.446075175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.17505245,
"band_gap": 3.7885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.627000Z",
"spacegroup": 15
},
{
"id": "mp-570146",
"created_at": "2022-09-04T14:39:06.485575Z",
"structure_string": "Zn2 Si8 As4 H72 C24\n1.0\n9.997024 0.000000 0.000000\n-3.015175 10.643460 0.000000\n-3.289754 -1.561406 12.217226\nZn Si As H C\n2 8 4 72 24\ndirect\n0.982554 0.113566 0.404561 Zn\n0.017446 0.886434 0.595439 Zn\n0.139264 0.829265 0.348792 Si\n0.860736 0.170735 0.651208 Si\n0.736828 0.176837 0.162204 Si\n0.730802 0.695495 0.300483 Si\n0.855608 0.693756 0.786258 Si\n0.263172 0.823163 0.837796 Si\n0.269198 0.304505 0.699517 Si\n0.144392 0.306244 0.213742 Si\n0.955150 0.285641 0.299094 As\n0.044850 0.714359 0.700906 As\n0.935671 0.873308 0.389723 As\n0.064329 0.126692 0.610277 As\n0.332866 0.445704 0.376806 H\n0.849258 0.527037 0.355803 H\n0.571578 0.756841 0.404311 H\n0.676772 0.374189 0.106058 H\n0.151811 0.526964 0.172343 H\n0.038702 0.710710 0.158489 H\n0.095064 0.598561 0.372581 H\n0.672246 0.715416 0.616370 H\n0.447048 0.180239 0.722871 H\n0.233595 0.455079 0.088323 H\n0.587476 0.628562 0.707097 H\n0.182673 0.695256 0.499935 H\n0.428422 0.243159 0.595689 H\n0.202511 0.369003 0.866014 H\n0.220433 0.033428 0.860545 H\n0.606691 0.590140 0.110635 H\n0.292791 0.250888 0.891618 H\n0.080568 0.876641 0.153585 H\n0.717136 0.318646 0.594903 H\n0.041791 0.414609 0.057346 H\n0.532541 0.343052 0.719889 H\n0.797489 0.630997 0.133986 H\n0.198843 0.952437 0.974843 H\n0.767605 0.565367 0.455637 H\n0.552952 0.819761 0.277129 H\n0.396587 0.960523 0.395975 H\n0.801157 0.047563 0.025157 H\n0.467459 0.656948 0.280111 H\n0.150742 0.472963 0.644197 H\n0.487803 0.081111 0.181337 H\n0.719089 0.941187 0.628622 H\n0.948693 0.866810 0.945270 H\n0.423098 0.757285 0.995984 H\n0.316315 0.996169 0.498239 H\n0.904936 0.401439 0.627419 H\n0.584975 0.212662 0.284007 H\n0.232395 0.434633 0.544363 H\n0.683685 0.003831 0.501761 H\n0.779567 0.966572 0.139455 H\n0.378129 0.934742 0.702172 H\n0.624320 0.974511 0.036286 H\n0.237825 0.680738 0.984294 H\n0.323228 0.625811 0.893942 H\n0.848189 0.473036 0.827657 H\n0.659007 0.468948 0.330686 H\n0.621871 0.065258 0.297828 H\n0.576902 0.242715 0.004016 H\n0.860316 0.919045 0.824315 H\n0.512197 0.918889 0.818663 H\n0.817327 0.304744 0.500065 H\n0.222018 0.803976 0.184558 H\n0.958209 0.585391 0.942654 H\n0.766405 0.544921 0.911677 H\n0.777982 0.196024 0.815442 H\n0.282864 0.681354 0.405097 H\n0.051307 0.133190 0.054730 H\n0.139684 0.080955 0.175685 H\n0.340993 0.531052 0.669314 H\n0.667134 0.554296 0.623194 H\n0.919432 0.123359 0.846415 H\n0.280911 0.058813 0.371378 H\n0.393309 0.409860 0.889365 H\n0.375680 0.025489 0.963714 H\n0.412524 0.371438 0.292903 H\n0.762175 0.319262 0.015706 H\n0.756323 0.818451 0.897606 H\n0.603413 0.039477 0.604025 H\n0.961298 0.289290 0.841511 H\n0.415025 0.787338 0.715993 H\n0.327754 0.284584 0.383630 H\n0.707209 0.749112 0.108382 H\n0.243677 0.181549 0.102394 H\n0.856083 0.838221 0.871433 C\n0.116542 0.802680 0.196979 C\n0.320187 0.356743 0.327768 C\n0.594833 0.130089 0.238518 C\n0.297434 0.975027 0.409598 C\n0.405167 0.869911 0.761482 C\n0.142477 0.438101 0.124751 C\n0.702566 0.024973 0.590402 C\n0.143917 0.161779 0.128567 C\n0.754110 0.551596 0.367203 C\n0.177644 0.687950 0.412631 C\n0.290370 0.335649 0.850599 C\n0.264012 0.972252 0.916844 C\n0.679813 0.643257 0.672232 C\n0.434334 0.263586 0.682257 C\n0.709630 0.664351 0.149401 C\n0.316361 0.711275 0.937226 C\n0.857523 0.561899 0.875249 C\n0.565666 0.736414 0.317743 C\n0.245890 0.448404 0.632797 C\n0.822356 0.312050 0.587369 C\n0.683639 0.288725 0.062774 C\n0.735988 0.027748 0.083156 C\n0.883458 0.197320 0.803021 C\n",
"nsites": 110,
"nelements": 5,
"elements": [
"Zn",
"Si",
"As",
"H",
"C"
],
"chemical_system": "As-C-H-Si-Zn",
"density": 1.2978480412259492,
"density_atomic": 0.08461873144528193,
"volume": 1299.9485825562238,
"volume_molar": 7.116793949923691,
"formula_full": "Zn2 Si8 As4 H72 C24",
"formula_reduced": "ZnSi4As2(H3C)12",
"formula_anonymous": "AB2C4D12E36",
"energy": -552.38930546,
"energy_per_atom": -5.021720958727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.38930546,
"band_gap": 2.7613,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.725000Z",
"spacegroup": 2
},
{
"id": "mp-1245195",
"created_at": "2022-09-04T14:46:23.780827Z",
"structure_string": "Mg40 O40\n1.0\n9.687748 0.067795 0.240223\n0.071892 10.013119 -0.832159\n0.214946 -0.764860 10.171483\nMg O\n40 40\ndirect\n0.422746 0.818251 0.339687 Mg\n0.141293 0.581817 0.731963 Mg\n0.748159 0.390480 0.077647 Mg\n0.556069 0.958023 0.650303 Mg\n0.314332 0.393738 0.796820 Mg\n0.164756 0.504195 0.132644 Mg\n0.609030 0.330557 0.769370 Mg\n0.670685 0.561755 0.683114 Mg\n0.895666 0.986597 0.071531 Mg\n0.022312 0.128651 0.377803 Mg\n0.003926 0.262419 0.040324 Mg\n0.144763 0.229950 0.621929 Mg\n0.016122 0.674661 0.517909 Mg\n0.304704 0.752958 0.043368 Mg\n0.878171 0.570169 0.931265 Mg\n0.955563 0.687650 0.179142 Mg\n0.691824 0.085586 0.934879 Mg\n0.680654 0.788049 0.090818 Mg\n0.426229 0.749608 0.796034 Mg\n0.161342 0.867897 0.284953 Mg\n0.820303 0.338780 0.449532 Mg\n0.721824 0.953935 0.362320 Mg\n0.381153 0.107535 0.827594 Mg\n0.507250 0.519378 0.976033 Mg\n0.803633 0.574989 0.342831 Mg\n0.471429 0.044271 0.167898 Mg\n0.310322 0.610935 0.432640 Mg\n0.215650 0.916064 0.593383 Mg\n0.360093 0.312378 0.121167 Mg\n0.395959 0.130153 0.467850 Mg\n0.691413 0.195811 0.245486 Mg\n0.517404 0.445090 0.300357 Mg\n0.933985 0.385050 0.693845 Mg\n0.124783 0.417028 0.370203 Mg\n0.980392 0.032636 0.787977 Mg\n0.027299 0.798291 0.871637 Mg\n0.647424 0.750046 0.492391 Mg\n0.813420 0.811207 0.697070 Mg\n0.189527 0.073060 0.107913 Mg\n0.785157 0.129837 0.602752 Mg\n0.672797 0.989152 0.152815 O\n0.807642 0.196994 0.066146 O\n0.935714 0.619843 0.762184 O\n0.802676 0.138256 0.397385 O\n0.485686 0.495971 0.764327 O\n0.603781 0.759841 0.695004 O\n0.367010 0.927347 0.723489 O\n0.754535 0.750800 0.278729 O\n0.506676 0.643834 0.394351 O\n0.034454 0.852556 0.673375 O\n0.004355 0.577118 0.326988 O\n0.948823 0.467457 0.065298 O\n0.348880 0.215464 0.677091 O\n0.121444 0.397073 0.759150 O\n0.336169 0.911850 0.194871 O\n0.239285 0.790401 0.428672 O\n0.382796 0.118322 0.023533 O\n0.714951 0.460285 0.902207 O\n0.170902 0.554266 0.544917 O\n0.310165 0.434743 0.989843 O\n0.152224 0.702300 0.147892 O\n0.603730 0.133134 0.777465 O\n0.519289 0.959202 0.449474 O\n0.883773 0.761516 0.026496 O\n0.507187 0.721647 0.001884 O\n0.485024 0.207493 0.308789 O\n0.952343 0.180114 0.697684 O\n0.753821 0.930950 0.561006 O\n0.549318 0.395876 0.107744 O\n0.190109 0.072405 0.476527 O\n0.801653 0.632328 0.535516 O\n0.030627 0.989714 0.219603 O\n0.138193 0.270350 0.181066 O\n0.824756 0.941766 0.868265 O\n0.726124 0.398088 0.304822 O\n0.306453 0.462701 0.283747 O\n0.227191 0.721978 0.861182 O\n0.740570 0.357678 0.627277 O\n0.066683 0.057659 0.958570 O\n0.016035 0.313906 0.484622 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.731932072836869,
"density_atomic": 0.08163912374364925,
"volume": 979.9223256144177,
"volume_molar": 7.376537723395721,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.62300746000005,
"energy_per_atom": -5.98278759325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.14300746,
"band_gap": 2.075,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.322000Z",
"spacegroup": 1
}
]
}