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=-band_gap&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12192",
"results": [
{
"id": "mp-973592",
"created_at": "2022-09-04T14:43:21.312834Z",
"structure_string": "Ho2 Ge2 O5\n1.0\n4.100685 0.000000 0.000000\n0.000000 4.100685 0.000000\n0.000000 0.000000 6.639633\nHo Ge O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.213966 Ge\n0.500000 0.500000 0.786034 Ge\n0.500000 0.000000 0.231731 O\n0.500000 0.000000 0.768269 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.231731 O\n0.000000 0.500000 0.768269 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"O"
],
"chemical_system": "Ge-Ho-O",
"density": 8.25644093253575,
"density_atomic": 0.08060938642277032,
"volume": 111.64952866404282,
"volume_molar": 7.470768637805784,
"formula_full": "Ho2 Ge2 O5",
"formula_reduced": "Ho2Ge2O5",
"formula_anonymous": "A2B2C5",
"energy": -63.71423016999999,
"energy_per_atom": -7.079358907777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.27923017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.354000Z",
"spacegroup": 123
},
{
"id": "mp-1238880",
"created_at": "2022-09-04T14:43:15.348457Z",
"structure_string": "Ti8 Cr8 Ag8 S32\n1.0\n7.193066 0.000000 0.000000\n0.000000 11.781010 0.000000\n0.000000 0.000000 12.676951\nTi Cr Ag S\n8 8 8 32\ndirect\n0.818639 0.116528 0.694165 Ti\n0.181361 0.883472 0.194165 Ti\n0.818639 0.383472 0.194165 Ti\n0.181361 0.616528 0.694165 Ti\n0.440933 0.081673 0.344155 Ti\n0.559067 0.918327 0.844155 Ti\n0.440933 0.418327 0.844155 Ti\n0.559067 0.581673 0.344155 Ti\n0.564443 0.160535 0.953187 Cr\n0.435557 0.839465 0.453187 Cr\n0.564443 0.339465 0.453187 Cr\n0.435557 0.660535 0.953187 Cr\n0.063536 0.150993 0.963399 Cr\n0.936464 0.849007 0.463399 Cr\n0.063536 0.349007 0.463399 Cr\n0.936464 0.650993 0.963399 Cr\n0.252525 0.103699 0.655816 Ag\n0.747475 0.896301 0.155816 Ag\n0.252525 0.396301 0.155816 Ag\n0.747475 0.603699 0.655816 Ag\n0.841006 0.109174 0.280314 Ag\n0.158994 0.890826 0.780314 Ag\n0.841006 0.390826 0.780314 Ag\n0.158994 0.609174 0.280314 Ag\n0.810728 0.036979 0.887577 S\n0.189272 0.963021 0.387577 S\n0.810728 0.463021 0.387577 S\n0.189272 0.536979 0.887577 S\n0.453090 0.015595 0.171762 S\n0.546910 0.984405 0.671762 S\n0.453090 0.484405 0.671762 S\n0.546910 0.515595 0.171762 S\n0.327832 0.021588 0.923453 S\n0.672168 0.978412 0.423453 S\n0.327832 0.478412 0.423453 S\n0.672168 0.521588 0.923453 S\n0.022131 0.032989 0.120127 S\n0.977869 0.967011 0.620127 S\n0.022131 0.467011 0.620127 S\n0.977869 0.532989 0.120127 S\n0.809275 0.236596 0.536104 S\n0.190725 0.763404 0.036104 S\n0.809275 0.263404 0.036104 S\n0.190725 0.736596 0.536104 S\n0.316357 0.218424 0.492038 S\n0.683643 0.781576 0.992038 S\n0.316357 0.281576 0.992038 S\n0.683643 0.718424 0.492038 S\n0.058831 0.219617 0.787203 S\n0.941169 0.780383 0.287203 S\n0.058831 0.280383 0.287203 S\n0.941169 0.719617 0.787203 S\n0.563564 0.241371 0.787703 S\n0.436436 0.758629 0.287703 S\n0.563564 0.258629 0.287703 S\n0.436436 0.741371 0.787703 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.15485369053047,
"density_atomic": 0.052128670114847356,
"volume": 1074.2648887190776,
"volume_molar": 11.552454238200037,
"formula_full": "Ti8 Cr8 Ag8 S32",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -340.65496627,
"energy_per_atom": -6.083124397678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.55896627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3060184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.832000Z",
"spacegroup": 29
},
{
"id": "mp-1183437",
"created_at": "2022-09-04T14:43:15.394283Z",
"structure_string": "Ba1 Eu2 Mn2 O7\n1.0\n-1.983990 1.983990 10.117988\n1.983990 -1.983990 10.117988\n1.983990 1.983990 -10.117988\nBa Eu Mn O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Ba\n0.683426 0.683426 0.000000 Eu\n0.316574 0.316574 0.000000 Eu\n0.899209 0.899209 0.000000 Mn\n0.100791 0.100791 0.000000 Mn\n0.000000 0.000000 0.000000 O\n0.201678 0.201678 0.000000 O\n0.798322 0.798322 0.000000 O\n0.393596 0.893596 0.500000 O\n0.106404 0.606404 0.500000 O\n0.606404 0.106404 0.500000 O\n0.893596 0.393596 0.500000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Mn",
"O"
],
"chemical_system": "Ba-Eu-Mn-O",
"density": 6.912141618191312,
"density_atomic": 0.07532656042740889,
"volume": 159.30635796870382,
"volume_molar": 7.994710930420683,
"formula_full": "Ba1 Eu2 Mn2 O7",
"formula_reduced": "BaEu2Mn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -108.04263256,
"energy_per_atom": -9.003552713333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.89763256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.759000Z",
"spacegroup": 139
},
{
"id": "mp-1103238",
"created_at": "2022-09-04T14:43:15.425559Z",
"structure_string": "Lu4 Ga4 Pd4\n1.0\n4.362916 0.000000 0.000000\n0.000000 6.821285 0.000000\n0.000000 0.000000 7.658233\nLu Ga Pd\n4 4 4\ndirect\n0.250000 0.506540 0.198004 Lu\n0.750000 0.493460 0.801996 Lu\n0.750000 0.993460 0.698004 Lu\n0.250000 0.006540 0.301996 Lu\n0.250000 0.785672 0.896144 Ga\n0.750000 0.214328 0.103856 Ga\n0.750000 0.714328 0.396144 Ga\n0.250000 0.285672 0.603856 Ga\n0.250000 0.675638 0.568591 Pd\n0.750000 0.324362 0.431409 Pd\n0.750000 0.824362 0.068591 Pd\n0.250000 0.175638 0.931409 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Pd"
],
"chemical_system": "Ga-Lu-Pd",
"density": 10.232474367796323,
"density_atomic": 0.05265136366431304,
"volume": 227.91432481232331,
"volume_molar": 11.437767877001429,
"formula_full": "Lu4 Ga4 Pd4",
"formula_reduced": "LuGaPd",
"formula_anonymous": "ABC",
"energy": -61.33959358999999,
"energy_per_atom": -5.111632799166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.33959358999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.853000Z",
"spacegroup": 62
},
{
"id": "mp-1518128",
"created_at": "2022-09-04T14:43:15.400689Z",
"structure_string": "Eu2 Ti1 In1 O6\n1.0\n0.000000 -4.050172 -4.050172\n4.050172 -0.000000 -4.050172\n4.050172 -4.050172 -0.000000\nEu Ti In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 -0.000000 In\n0.739710 0.260290 0.260290 O\n0.260290 0.739710 0.739710 O\n0.739710 0.260290 0.739710 O\n0.260290 0.739710 0.260290 O\n0.739710 0.739710 0.260290 O\n0.260290 0.260290 0.739710 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Ti",
"In",
"O"
],
"chemical_system": "Eu-In-O-Ti",
"density": 7.030815233305367,
"density_atomic": 0.07525746816023542,
"volume": 132.87717809890137,
"volume_molar": 8.002050703031731,
"formula_full": "Eu2 Ti1 In1 O6",
"formula_reduced": "Eu2TiInO6",
"formula_anonymous": "ABC2D6",
"energy": -90.54481303,
"energy_per_atom": -9.054481303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42281303000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.978000Z",
"spacegroup": 225
},
{
"id": "mp-972063",
"created_at": "2022-09-04T14:43:15.417594Z",
"structure_string": "Yb2 Ge6\n1.0\n3.077052 -5.329610 0.000000\n3.077052 5.329610 0.000000\n0.000000 0.000000 4.987830\nYb Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.147183 0.294366 0.250000 Ge\n0.705634 0.852817 0.250000 Ge\n0.147183 0.852817 0.250000 Ge\n0.852817 0.705634 0.750000 Ge\n0.294366 0.147183 0.750000 Ge\n0.852817 0.147183 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Yb",
"Ge"
],
"chemical_system": "Ge-Yb",
"density": 7.936691776056541,
"density_atomic": 0.04890103853147547,
"volume": 163.5957075809494,
"volume_molar": 12.314954734803457,
"formula_full": "Yb2 Ge6",
"formula_reduced": "YbGe3",
"formula_anonymous": "AB3",
"energy": -33.61647799,
"energy_per_atom": -4.20205974875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.61647799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.449000Z",
"spacegroup": 194
},
{
"id": "mp-1217493",
"created_at": "2022-09-04T14:43:15.420517Z",
"structure_string": "Tb2 Ni2 Ge2\n1.0\n2.085573 5.146160 0.000000\n-2.085573 5.146160 0.000000\n0.000000 4.613405 5.155200\nTb Ni Ge\n2 2 2\ndirect\n0.451246 0.451246 0.808924 Tb\n0.548754 0.548754 0.191076 Tb\n0.170785 0.170785 0.776394 Ni\n0.829215 0.829215 0.223606 Ni\n0.829190 0.829190 0.605081 Ge\n0.170810 0.170810 0.394919 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Tb",
"density": 8.71124481001952,
"density_atomic": 0.05422094161731853,
"volume": 110.65835120214068,
"volume_molar": 11.106669453480107,
"formula_full": "Tb2 Ni2 Ge2",
"formula_reduced": "TbNiGe",
"formula_anonymous": "ABC",
"energy": -34.30502427,
"energy_per_atom": -5.717504044999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.30502427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.326000Z",
"spacegroup": 12
},
{
"id": "mp-1013864",
"created_at": "2022-09-04T14:43:15.442935Z",
"structure_string": "Na12 Fe8 Ge12 O48\n1.0\n-6.202114 6.202114 6.202114\n6.202114 -6.202114 6.202114\n6.202114 6.202114 -6.202114\nNa Fe Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.512440 0.397857 0.816879 O\n0.816879 0.512440 0.397857 O\n0.804439 0.885417 0.987560 O\n0.419022 0.102143 0.614583 O\n0.885417 0.397857 0.080978 O\n0.683121 0.080978 0.695561 O\n0.816879 0.804439 0.419022 O\n0.397857 0.816879 0.512440 O\n0.614583 0.695561 0.512440 O\n0.419022 0.816879 0.804439 O\n0.397857 0.080978 0.885417 O\n0.102143 0.987560 0.683121 O\n0.987560 0.683121 0.102143 O\n0.804439 0.419022 0.816879 O\n0.512440 0.614583 0.695561 O\n0.695561 0.512440 0.614583 O\n0.080978 0.885417 0.397857 O\n0.987560 0.804439 0.885417 O\n0.080978 0.695561 0.683121 O\n0.385417 0.304439 0.487560 O\n0.614583 0.419022 0.102143 O\n0.102143 0.614583 0.419022 O\n0.695561 0.683121 0.080978 O\n0.683121 0.102143 0.987560 O\n0.487560 0.602143 0.183121 O\n0.183121 0.487560 0.602143 O\n0.195561 0.114583 0.012440 O\n0.580978 0.897857 0.385417 O\n0.114583 0.602143 0.919022 O\n0.316879 0.919022 0.304439 O\n0.183121 0.195561 0.580978 O\n0.602143 0.183121 0.487560 O\n0.316879 0.897857 0.012440 O\n0.304439 0.316879 0.919022 O\n0.897857 0.385417 0.580978 O\n0.114583 0.012440 0.195561 O\n0.385417 0.580978 0.897857 O\n0.919022 0.304439 0.316879 O\n0.012440 0.195561 0.114583 O\n0.919022 0.114583 0.602143 O\n0.304439 0.487560 0.385417 O\n0.487560 0.385417 0.304439 O\n0.195561 0.580978 0.183121 O\n0.012440 0.316879 0.897857 O\n0.897857 0.012440 0.316879 O\n0.602143 0.919022 0.114583 O\n0.580978 0.183121 0.195561 O\n0.885417 0.987560 0.804439 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-Na-O",
"density": 4.110577069728942,
"density_atomic": 0.08383218035077682,
"volume": 954.2874784510922,
"volume_molar": 7.183566900922429,
"formula_full": "Na12 Fe8 Ge12 O48",
"formula_reduced": "Na3Fe2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -518.52888236,
"energy_per_atom": -6.4816110295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.50488236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0385037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.656000Z",
"spacegroup": 230
},
{
"id": "mp-999193",
"created_at": "2022-09-04T14:43:15.447202Z",
"structure_string": "Sm2 Au2\n1.0\n1.942700 -5.594068 0.000000\n1.942700 5.594068 0.000000\n0.000000 0.000000 4.726217\nSm Au\n2 2\ndirect\n0.862223 0.137777 0.750000 Sm\n0.137777 0.862223 0.250000 Sm\n0.587889 0.412111 0.750000 Au\n0.412111 0.587889 0.250000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Au"
],
"chemical_system": "Au-Sm",
"density": 11.22897110575882,
"density_atomic": 0.03893882625041641,
"volume": 102.72523301744937,
"volume_molar": 15.46564532087199,
"formula_full": "Sm2 Au2",
"formula_reduced": "SmAu",
"formula_anonymous": "AB",
"energy": -19.31694218,
"energy_per_atom": -4.829235545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.31694218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.988000Z",
"spacegroup": 63
},
{
"id": "mp-1220896",
"created_at": "2022-09-04T14:43:15.448881Z",
"structure_string": "Na1 U2 Cl6\n1.0\n3.864419 -6.693369 0.000000\n3.864419 6.693369 0.000000\n0.000000 0.000000 4.123277\nNa U Cl\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.755270 U\n0.333333 0.666667 0.244730 U\n0.301991 0.382428 0.747343 Cl\n0.617572 0.919563 0.747343 Cl\n0.080437 0.698009 0.747343 Cl\n0.698009 0.617572 0.252657 Cl\n0.382428 0.080437 0.252657 Cl\n0.919563 0.301991 0.252657 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"U",
"Cl"
],
"chemical_system": "Cl-Na-U",
"density": 5.540954725114766,
"density_atomic": 0.04219306023243224,
"volume": 213.30522011015532,
"volume_molar": 14.272822892734867,
"formula_full": "Na1 U2 Cl6",
"formula_reduced": "NaU2Cl6",
"formula_anonymous": "AB2C6",
"energy": -52.55379109,
"energy_per_atom": -5.839310121111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.86979109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.000948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.172000Z",
"spacegroup": 147
},
{
"id": "mp-1022618",
"created_at": "2022-09-04T14:43:15.422141Z",
"structure_string": "Mg12 Zn2 Cr2\n1.0\n4.949316 0.000000 0.000000\n0.000000 6.194189 0.000000\n0.000000 0.000000 10.689040\nMg Zn Cr\n12 2 2\ndirect\n0.000000 0.743745 0.912960 Mg\n0.000000 0.256255 0.912960 Mg\n0.000000 0.500000 0.166916 Mg\n0.500000 0.756033 0.085025 Mg\n0.500000 0.243967 0.085025 Mg\n0.500000 0.500000 0.333827 Mg\n0.000000 0.243745 0.412960 Mg\n0.000000 0.756255 0.412960 Mg\n0.000000 0.000000 0.666916 Mg\n0.500000 0.256033 0.585025 Mg\n0.500000 0.743967 0.585025 Mg\n0.500000 0.000000 0.833827 Mg\n0.000000 0.500000 0.672385 Zn\n0.000000 0.000000 0.172385 Zn\n0.500000 0.500000 0.830902 Cr\n0.500000 0.000000 0.330902 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Cr"
],
"chemical_system": "Cr-Mg-Zn",
"density": 2.6678078926330233,
"density_atomic": 0.04882605596480734,
"volume": 327.6938856485238,
"volume_molar": 12.333866909792214,
"formula_full": "Mg12 Zn2 Cr2",
"formula_reduced": "Mg6ZnCr",
"formula_anonymous": "ABC6",
"energy": -39.05131513,
"energy_per_atom": -2.440707195625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.05131513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2769849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.494000Z",
"spacegroup": 38
},
{
"id": "mp-1022503",
"created_at": "2022-09-04T14:43:15.489473Z",
"structure_string": "Mg12 Zr2 W2\n1.0\n4.942009 0.000000 0.000000\n0.000000 6.079064 0.000000\n0.000000 0.000000 11.148531\nMg Zr W\n12 2 2\ndirect\n0.000000 0.256270 0.070839 Mg\n0.000000 0.743730 0.070839 Mg\n0.000000 0.000000 0.328563 Mg\n0.500000 0.746804 0.427741 Mg\n0.500000 0.253196 0.427741 Mg\n0.500000 0.000000 0.175336 Mg\n0.000000 0.756270 0.570839 Mg\n0.000000 0.243730 0.570839 Mg\n0.000000 0.500000 0.828563 Mg\n0.500000 0.246804 0.927741 Mg\n0.500000 0.753196 0.927741 Mg\n0.500000 0.500000 0.675336 Mg\n0.000000 0.500000 0.300493 Zr\n0.000000 0.000000 0.800493 Zr\n0.500000 0.500000 0.198447 W\n0.500000 0.000000 0.698447 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"W"
],
"chemical_system": "Mg-W-Zr",
"density": 4.173437696498201,
"density_atomic": 0.0477707532444516,
"volume": 334.932964488232,
"volume_molar": 12.606334108201342,
"formula_full": "Mg12 Zr2 W2",
"formula_reduced": "Mg6ZrW",
"formula_anonymous": "ABC6",
"energy": -58.52788001,
"energy_per_atom": -3.657992500625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.52788001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.293000Z",
"spacegroup": 38
}
]
}