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=1758",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1756",
"results": [
{
"id": "mp-1199473",
"created_at": "2022-09-04T14:42:06.896442Z",
"structure_string": "Cs8 Si16 H144 C48 N8\n1.0\n13.422846 0.000000 0.000000\n0.000000 13.553988 0.000000\n0.000000 0.000000 16.189523\nCs Si H C N\n8 16 144 48 8\ndirect\n0.356872 0.007309 0.935808 Cs\n0.856872 0.492691 0.064192 Cs\n0.643128 0.507309 0.564192 Cs\n0.143128 0.992691 0.435808 Cs\n0.643128 0.992691 0.064192 Cs\n0.143128 0.507309 0.935808 Cs\n0.356872 0.492691 0.435808 Cs\n0.856872 0.007309 0.564192 Cs\n0.494249 0.246801 0.025398 Si\n0.994249 0.253199 0.974602 Si\n0.505751 0.746801 0.474602 Si\n0.005751 0.753199 0.525398 Si\n0.505751 0.753199 0.974602 Si\n0.005751 0.746801 0.025398 Si\n0.494249 0.253199 0.525398 Si\n0.994249 0.246801 0.474602 Si\n0.395859 0.128609 0.165113 Si\n0.895859 0.371391 0.834887 Si\n0.604141 0.628609 0.334887 Si\n0.104141 0.871391 0.665113 Si\n0.604141 0.871391 0.834887 Si\n0.104141 0.628609 0.165113 Si\n0.395859 0.371391 0.665113 Si\n0.895859 0.128609 0.334887 Si\n0.579797 0.284873 0.892128 H\n0.079797 0.215127 0.107872 H\n0.420203 0.784873 0.607872 H\n0.920203 0.715127 0.392128 H\n0.420203 0.715127 0.107872 H\n0.920203 0.784873 0.892128 H\n0.579797 0.215127 0.392128 H\n0.079797 0.284873 0.607872 H\n0.623040 0.170677 0.930169 H\n0.123040 0.329323 0.069831 H\n0.376960 0.670677 0.569831 H\n0.876960 0.829323 0.430169 H\n0.376960 0.829323 0.069831 H\n0.876960 0.670677 0.930169 H\n0.623040 0.329323 0.430169 H\n0.123040 0.170677 0.569831 H\n0.506087 0.178487 0.878958 H\n0.006087 0.321513 0.121042 H\n0.493913 0.678487 0.621042 H\n0.993913 0.821513 0.378958 H\n0.493913 0.821513 0.121042 H\n0.993913 0.678487 0.878958 H\n0.506087 0.321513 0.378958 H\n0.006087 0.178487 0.621042 H\n0.611606 0.388760 0.048158 H\n0.111606 0.111240 0.951842 H\n0.388394 0.888760 0.451842 H\n0.888394 0.611240 0.548158 H\n0.388394 0.611240 0.951842 H\n0.888394 0.888760 0.048158 H\n0.611606 0.111240 0.548158 H\n0.111606 0.388760 0.451842 H\n0.570472 0.341062 0.144724 H\n0.070472 0.158938 0.855276 H\n0.429528 0.841062 0.355276 H\n0.929528 0.658938 0.644724 H\n0.429528 0.658938 0.855276 H\n0.929528 0.841062 0.144724 H\n0.570472 0.158938 0.644724 H\n0.070472 0.341062 0.355276 H\n0.663677 0.277297 0.087758 H\n0.163677 0.222703 0.912242 H\n0.336323 0.777297 0.412242 H\n0.836323 0.722703 0.587758 H\n0.336323 0.722703 0.912242 H\n0.836323 0.777297 0.087758 H\n0.663677 0.222703 0.587758 H\n0.163677 0.277297 0.412242 H\n0.427145 0.403847 0.963121 H\n0.927145 0.096153 0.036879 H\n0.572855 0.903847 0.536879 H\n0.072855 0.596153 0.463121 H\n0.572855 0.596153 0.036879 H\n0.072855 0.903847 0.963121 H\n0.427145 0.096153 0.463121 H\n0.927145 0.403847 0.536879 H\n0.335886 0.308136 0.960507 H\n0.835886 0.191864 0.039493 H\n0.664114 0.808136 0.539493 H\n0.164114 0.691864 0.460507 H\n0.664114 0.691864 0.039493 H\n0.164114 0.808136 0.960507 H\n0.335886 0.191864 0.460507 H\n0.835886 0.308136 0.539493 H\n0.360408 0.372182 0.054676 H\n0.860408 0.127818 0.945325 H\n0.639592 0.872182 0.445325 H\n0.139592 0.627818 0.554675 H\n0.639592 0.627818 0.945325 H\n0.139592 0.872182 0.054676 H\n0.360408 0.127818 0.554675 H\n0.860408 0.372182 0.445325 H\n0.247303 0.037923 0.219749 H\n0.747303 0.462077 0.780251 H\n0.752697 0.537923 0.280251 H\n0.252697 0.962077 0.719749 H\n0.752697 0.962077 0.780251 H\n0.252697 0.537923 0.219749 H\n0.247303 0.462077 0.719749 H\n0.747303 0.037923 0.280251 H\n0.222144 0.080404 0.118644 H\n0.722144 0.419596 0.881356 H\n0.777856 0.580404 0.381356 H\n0.277856 0.919596 0.618644 H\n0.777856 0.919596 0.881356 H\n0.277856 0.580404 0.118644 H\n0.222144 0.419596 0.618644 H\n0.722144 0.080404 0.381356 H\n0.297284 0.973158 0.134991 H\n0.797284 0.526842 0.865009 H\n0.702716 0.473158 0.365009 H\n0.202716 0.026842 0.634991 H\n0.702716 0.026842 0.865009 H\n0.202716 0.473158 0.134991 H\n0.297284 0.526842 0.634991 H\n0.797284 0.973158 0.365009 H\n0.439197 0.057685 0.304018 H\n0.939197 0.442315 0.695982 H\n0.560803 0.557685 0.195982 H\n0.060803 0.942315 0.804018 H\n0.560803 0.942315 0.695982 H\n0.060803 0.557685 0.304018 H\n0.439197 0.442315 0.804018 H\n0.939197 0.057685 0.195982 H\n0.493001 0.985733 0.225007 H\n0.993001 0.514267 0.774993 H\n0.506999 0.485733 0.274993 H\n0.006999 0.014267 0.725007 H\n0.506999 0.014267 0.774993 H\n0.006999 0.485733 0.225007 H\n0.493001 0.514267 0.725007 H\n0.993001 0.985733 0.274993 H\n0.548204 0.100638 0.253954 H\n0.048204 0.399362 0.746046 H\n0.451796 0.600638 0.246046 H\n0.951796 0.899362 0.753954 H\n0.451796 0.899362 0.746046 H\n0.951796 0.600638 0.253954 H\n0.548204 0.399362 0.753954 H\n0.048204 0.100638 0.246046 H\n0.321093 0.227097 0.281498 H\n0.821093 0.272903 0.718502 H\n0.678907 0.727097 0.218502 H\n0.178907 0.772903 0.781498 H\n0.678907 0.772903 0.718502 H\n0.178907 0.727097 0.281498 H\n0.321093 0.272903 0.781498 H\n0.821093 0.227097 0.218502 H\n0.412331 0.297853 0.228208 H\n0.912331 0.202147 0.771792 H\n0.587669 0.797853 0.271792 H\n0.087669 0.702147 0.728208 H\n0.587669 0.702147 0.771792 H\n0.087669 0.797853 0.228208 H\n0.412331 0.202147 0.728208 H\n0.912331 0.297853 0.271792 H\n0.291598 0.281624 0.184815 H\n0.791598 0.218376 0.815185 H\n0.708402 0.781624 0.315185 H\n0.208402 0.718376 0.684815 H\n0.708402 0.718376 0.815185 H\n0.208402 0.781624 0.184815 H\n0.291598 0.218376 0.684815 H\n0.791598 0.281624 0.315185 H\n0.555837 0.216550 0.922703 C\n0.055837 0.283450 0.077297 C\n0.444163 0.716550 0.577297 C\n0.944163 0.783450 0.422703 C\n0.444163 0.783450 0.077297 C\n0.944163 0.716550 0.922703 C\n0.555837 0.283450 0.422703 C\n0.055837 0.216550 0.577297 C\n0.594366 0.320408 0.082210 C\n0.094366 0.179592 0.917790 C\n0.405634 0.820408 0.417790 C\n0.905634 0.679592 0.582210 C\n0.405634 0.679592 0.917790 C\n0.905634 0.820408 0.082210 C\n0.594366 0.179592 0.582210 C\n0.094366 0.320408 0.417790 C\n0.394735 0.342131 0.998404 C\n0.894735 0.157869 0.001596 C\n0.605265 0.842131 0.501596 C\n0.105265 0.657869 0.498404 C\n0.605265 0.657869 0.001596 C\n0.105265 0.842131 0.998404 C\n0.394735 0.157869 0.498404 C\n0.894735 0.342131 0.501596 C\n0.280263 0.047844 0.158161 C\n0.780263 0.452156 0.841839 C\n0.719737 0.547844 0.341839 C\n0.219737 0.952156 0.658161 C\n0.719737 0.952156 0.841839 C\n0.219737 0.547844 0.158161 C\n0.280263 0.452156 0.658161 C\n0.780263 0.047844 0.341839 C\n0.476859 0.062283 0.243861 C\n0.976859 0.437717 0.756139 C\n0.523141 0.562283 0.256139 C\n0.023141 0.937717 0.743861 C\n0.523141 0.937717 0.756139 C\n0.023141 0.562283 0.243861 C\n0.476859 0.437717 0.743861 C\n0.976859 0.062283 0.256139 C\n0.351190 0.244813 0.219907 C\n0.851190 0.255187 0.780093 C\n0.648810 0.744813 0.280093 C\n0.148810 0.755187 0.719907 C\n0.648810 0.755187 0.780093 C\n0.148810 0.744813 0.219907 C\n0.351190 0.255187 0.719907 C\n0.851190 0.244813 0.280093 C\n0.453405 0.143380 0.072322 N\n0.953405 0.356620 0.927678 N\n0.546595 0.643380 0.427678 N\n0.046595 0.856620 0.572322 N\n0.546595 0.856620 0.927678 N\n0.046595 0.643380 0.072322 N\n0.453405 0.356620 0.572322 N\n0.953405 0.143380 0.427678 N\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Cs",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-Cs-H-N-Si",
"density": 1.3227902499738784,
"density_atomic": 0.07605053277371687,
"volume": 2945.4100034577878,
"volume_molar": 7.918604302113788,
"formula_full": "Cs8 Si16 H144 C48 N8",
"formula_reduced": "CsSi2H18C6N",
"formula_anonymous": "ABC2D6E18",
"energy": -1155.78073893,
"energy_per_atom": -5.159735441651786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.89273893,
"band_gap": 2.8221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.355000Z",
"spacegroup": 61
},
{
"id": "mp-861931",
"created_at": "2022-09-04T14:44:59.919488Z",
"structure_string": "Li1 Pt3\n1.0\n3.891034 0.000000 0.000000\n0.000000 3.891034 0.000000\n0.000000 0.000000 3.891034\nLi Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Pt"
],
"chemical_system": "Li-Pt",
"density": 16.692342604674284,
"density_atomic": 0.06789924015598454,
"volume": 58.91082125235602,
"volume_molar": 8.869231446722187,
"formula_full": "Li1 Pt3",
"formula_reduced": "LiPt3",
"formula_anonymous": "AB3",
"energy": -21.7860678,
"energy_per_atom": -5.44651695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.7860678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.851000Z",
"spacegroup": 221
},
{
"id": "mp-1195305",
"created_at": "2022-09-04T14:45:16.866725Z",
"structure_string": "K8 Ge2 P8 S24\n1.0\n4.016056 6.208846 0.000000\n-4.016056 6.208846 0.000000\n0.000000 4.212409 23.243562\nK Ge P S\n8 2 8 24\ndirect\n0.835063 0.792447 0.545722 K\n0.207553 0.164937 0.954278 K\n0.164937 0.207553 0.454278 K\n0.792447 0.835063 0.045722 K\n0.679954 0.515513 0.816246 K\n0.484487 0.320046 0.683754 K\n0.320046 0.484487 0.183754 K\n0.515513 0.679954 0.316246 K\n0.036415 0.963585 0.750000 Ge\n0.963585 0.036415 0.250000 Ge\n0.113447 0.695106 0.873910 P\n0.304894 0.886553 0.626090 P\n0.886553 0.304894 0.126090 P\n0.695106 0.113447 0.373910 P\n0.083012 0.210851 0.616547 P\n0.789149 0.916988 0.883453 P\n0.916988 0.789149 0.383453 P\n0.210851 0.083012 0.116547 P\n0.212590 0.634325 0.950121 S\n0.365675 0.787410 0.549879 S\n0.787410 0.365675 0.049879 S\n0.634325 0.212590 0.450121 S\n0.150173 0.471533 0.829128 S\n0.528467 0.849827 0.670872 S\n0.849827 0.528467 0.170872 S\n0.471533 0.150173 0.329128 S\n0.108494 0.764007 0.679619 S\n0.235993 0.891506 0.820381 S\n0.891506 0.235993 0.320381 S\n0.764007 0.108494 0.179619 S\n0.231315 0.374949 0.578818 S\n0.625051 0.768685 0.921182 S\n0.768685 0.625051 0.421182 S\n0.374949 0.231315 0.078818 S\n0.845528 0.238210 0.581164 S\n0.761790 0.154472 0.918836 S\n0.154472 0.761790 0.418836 S\n0.238210 0.845528 0.081164 S\n0.014415 0.266557 0.707575 S\n0.733443 0.985585 0.792425 S\n0.985585 0.733443 0.292425 S\n0.266557 0.014415 0.207575 S\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Ge",
"P",
"S"
],
"chemical_system": "Ge-K-P-S",
"density": 2.113588345554911,
"density_atomic": 0.036233139300693086,
"volume": 1159.159841256057,
"volume_molar": 16.620532684245788,
"formula_full": "K8 Ge2 P8 S24",
"formula_reduced": "K4Ge(PS3)4",
"formula_anonymous": "AB4C4D12",
"energy": -200.48566929,
"energy_per_atom": -4.773468316428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.41366929,
"band_gap": 2.1265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.185000Z",
"spacegroup": 15
},
{
"id": "mp-982007",
"created_at": "2022-09-04T14:45:42.209545Z",
"structure_string": "Y1 Tm1 Cu2\n1.0\n0.000000 3.429741 3.429741\n3.429741 0.000000 3.429741\n3.429741 3.429741 0.000000\nY Tm Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tm",
"Cu"
],
"chemical_system": "Cu-Tm-Y",
"density": 7.921714936894986,
"density_atomic": 0.049573093420238565,
"volume": 80.68893272589223,
"volume_molar": 12.148002766237337,
"formula_full": "Y1 Tm1 Cu2",
"formula_reduced": "YTmCu2",
"formula_anonymous": "ABC2",
"energy": -20.17555537,
"energy_per_atom": -5.0438888425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.17555537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.003000Z",
"spacegroup": 225
},
{
"id": "mp-1187192",
"created_at": "2022-09-04T14:43:03.568838Z",
"structure_string": "Sr1 Sb1 O3\n1.0\n4.208672 0.000000 0.000000\n0.000000 4.208672 0.000000\n0.000000 0.000000 4.208672\nSr Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 5.733048487761328,
"density_atomic": 0.06707099705634556,
"volume": 74.54787045732388,
"volume_molar": 8.978755385045,
"formula_full": "Sr1 Sb1 O3",
"formula_reduced": "SrSbO3",
"formula_anonymous": "ABC3",
"energy": -32.54334383,
"energy_per_atom": -6.5086687659999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.48234383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.962000Z",
"spacegroup": 221
},
{
"id": "mp-984358",
"created_at": "2022-09-04T14:41:53.079354Z",
"structure_string": "Au6 O2\n1.0\n3.729116 -6.459019 0.000000\n3.729116 6.459019 0.000000\n0.000000 0.000000 2.935128\nAu O\n6 2\ndirect\n0.813333 0.186667 0.750000 Au\n0.373333 0.186667 0.750000 Au\n0.813333 0.626667 0.750000 Au\n0.186667 0.813333 0.250000 Au\n0.626667 0.813333 0.250000 Au\n0.186667 0.373333 0.250000 Au\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Au",
"O"
],
"chemical_system": "Au-O",
"density": 14.254963033870544,
"density_atomic": 0.05657968051564879,
"volume": 141.39351666694836,
"volume_molar": 10.643645748997113,
"formula_full": "Au6 O2",
"formula_reduced": "Au3O",
"formula_anonymous": "AB3",
"energy": -27.9669271,
"energy_per_atom": -3.4958658875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.5929271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.634000Z",
"spacegroup": 194
},
{
"id": "mp-632808",
"created_at": "2022-09-04T14:43:15.197779Z",
"structure_string": "Ba1 Li1 H3\n1.0\n5.065786 0.000000 0.000000\n0.000000 5.065786 0.000000\n0.000000 0.000000 5.065786\nBa Li H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Li",
"H"
],
"chemical_system": "Ba-H-Li",
"density": 1.8814262873902434,
"density_atomic": 0.03846178944677219,
"volume": 129.99915167544583,
"volume_molar": 15.657463801402493,
"formula_full": "Ba1 Li1 H3",
"formula_reduced": "BaLiH3",
"formula_anonymous": "ABC3",
"energy": -13.95791409,
"energy_per_atom": -2.7915828179999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.42091409,
"band_gap": 1.1987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.834000Z",
"spacegroup": 221
},
{
"id": "mp-1219649",
"created_at": "2022-09-04T14:45:17.095874Z",
"structure_string": "Rb2 W1 O2 F4\n1.0\n3.069767 5.334840 0.000000\n-3.069767 5.334840 0.000000\n0.000000 0.172250 4.976755\nRb W O F\n2 1 2 4\ndirect\n0.328972 0.328972 0.313907 Rb\n0.671028 0.671028 0.686093 Rb\n0.000000 0.000000 0.000000 W\n0.145022 0.145022 0.786840 O\n0.854978 0.854978 0.213160 O\n0.696003 0.157539 0.779006 F\n0.157539 0.696003 0.779006 F\n0.303997 0.842461 0.220994 F\n0.842461 0.303997 0.220994 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"W",
"O",
"F"
],
"chemical_system": "F-O-Rb-W",
"density": 4.714214731791473,
"density_atomic": 0.055212757842048245,
"volume": 163.0058043060818,
"volume_molar": 10.90715442475821,
"formula_full": "Rb2 W1 O2 F4",
"formula_reduced": "Rb2W(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy": -56.60756604,
"energy_per_atom": -6.2897295600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.94756604,
"band_gap": 3.1963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.241000Z",
"spacegroup": 12
},
{
"id": "mp-1025851",
"created_at": "2022-09-04T14:42:47.685910Z",
"structure_string": "Te2 Mo1 W2 S4\n1.0\n1.651455 -2.860403 0.000000\n1.651455 2.860403 0.000000\n0.000000 0.000000 30.582548\nTe Mo W S\n2 1 2 4\ndirect\n0.000000 0.000000 0.410003 Te\n0.000000 0.000000 0.283922 Te\n0.000000 0.000000 0.115615 Mo\n0.000000 0.000000 0.578367 W\n0.333333 0.666667 0.346963 W\n0.333333 0.666667 0.065596 S\n0.333333 0.666667 0.528101 S\n0.333333 0.666667 0.165671 S\n0.333333 0.666667 0.628603 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.868283876439076,
"density_atomic": 0.03114905522066093,
"volume": 288.9333219336415,
"volume_molar": 19.33330149931983,
"formula_full": "Te2 Mo1 W2 S4",
"formula_reduced": "Te2Mo(WS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -67.09190303,
"energy_per_atom": -7.454655892222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.23590303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.158000Z",
"spacegroup": 156
},
{
"id": "mp-1186765",
"created_at": "2022-09-04T14:42:49.672046Z",
"structure_string": "Sr1 Tl2 Cd1\n1.0\n0.000000 3.886580 3.886580\n3.886580 0.000000 3.886580\n3.886580 3.886580 0.000000\nSr Tl Cd\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Sr\n0.499999 0.499999 0.499999 Tl\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"Cd"
],
"chemical_system": "Cd-Sr-Tl",
"density": 8.609723393371493,
"density_atomic": 0.03406647213948667,
"volume": 117.41750022197262,
"volume_molar": 17.67761785060126,
"formula_full": "Sr1 Tl2 Cd1",
"formula_reduced": "SrTl2Cd",
"formula_anonymous": "ABC2",
"energy": -8.38867878,
"energy_per_atom": -2.097169695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.38867878,
"band_gap": 0.3098999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.158000Z",
"spacegroup": 225
},
{
"id": "mp-7631",
"created_at": "2022-09-04T14:39:12.020144Z",
"structure_string": "Si6 C6\n1.0\n1.547442 -2.680248 0.000000\n1.547442 2.680248 0.000000\n0.000000 0.000000 15.184531\nSi C\n6 6\ndirect\n0.333333 0.666667 0.832986 Si\n0.666667 0.333333 0.332986 Si\n0.666667 0.333333 0.666509 Si\n0.333333 0.666667 0.166509 Si\n0.000000 0.000000 0.499723 Si\n0.000000 0.000000 0.999723 Si\n0.000000 0.000000 0.874352 C\n0.000000 0.000000 0.374352 C\n0.333333 0.666667 0.708004 C\n0.666667 0.333333 0.208004 C\n0.666667 0.333333 0.541526 C\n0.333333 0.666667 0.041526 C\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"C"
],
"chemical_system": "C-Si",
"density": 3.171632244706588,
"density_atomic": 0.09527095247518916,
"volume": 125.9565448673885,
"volume_molar": 6.321067023622243,
"formula_full": "Si6 C6",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -90.36678187,
"energy_per_atom": -7.530565155833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36678187,
"band_gap": 2.023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.011000Z",
"spacegroup": 186
},
{
"id": "mp-768674",
"created_at": "2022-09-04T14:45:21.796676Z",
"structure_string": "Cs8 Zr6 Se28\n1.0\n4.560831 11.608091 0.000000\n-4.560831 11.608091 0.000000\n0.000000 5.727320 13.854898\nCs Zr Se\n8 6 28\ndirect\n0.974803 0.621211 0.610155 Cs\n0.621211 0.974803 0.110155 Cs\n0.810024 0.316471 0.848849 Cs\n0.316471 0.810024 0.348849 Cs\n0.683529 0.189976 0.651151 Cs\n0.189976 0.683529 0.151151 Cs\n0.378789 0.025197 0.889845 Cs\n0.025197 0.378789 0.389845 Cs\n0.411336 0.923688 0.584313 Zr\n0.923688 0.411336 0.084313 Zr\n0.239691 0.760309 0.750000 Zr\n0.760308 0.239692 0.250000 Zr\n0.076312 0.588664 0.915687 Zr\n0.588664 0.076312 0.415687 Zr\n0.939250 0.898508 0.868115 Se\n0.811783 0.839848 0.836403 Se\n0.898508 0.939250 0.368116 Se\n0.562490 0.997440 0.601092 Se\n0.839848 0.811783 0.336403 Se\n0.997440 0.562490 0.101092 Se\n0.684683 0.605467 0.609493 Se\n0.451358 0.748127 0.778785 Se\n0.203181 0.870802 0.895985 Se\n0.463647 0.664855 0.581649 Se\n0.605467 0.684683 0.109493 Se\n0.748127 0.451358 0.278785 Se\n0.335145 0.536353 0.918351 Se\n0.870802 0.203181 0.395986 Se\n0.129198 0.796819 0.604015 Se\n0.664855 0.463647 0.081649 Se\n0.251873 0.548642 0.721214 Se\n0.394533 0.315317 0.890507 Se\n0.536353 0.335145 0.418351 Se\n0.796819 0.129198 0.104014 Se\n0.548642 0.251873 0.221215 Se\n0.315317 0.394533 0.390507 Se\n0.002560 0.437510 0.898908 Se\n0.160152 0.188217 0.663597 Se\n0.437510 0.002560 0.398908 Se\n0.101492 0.060750 0.631884 Se\n0.188217 0.160152 0.163597 Se\n0.060750 0.101492 0.131884 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cs",
"Zr",
"Se"
],
"chemical_system": "Cs-Se-Zr",
"density": 4.32554832728964,
"density_atomic": 0.028629329565779855,
"volume": 1467.0270186907162,
"volume_molar": 21.03486477447296,
"formula_full": "Cs8 Zr6 Se28",
"formula_reduced": "Cs4Zr3Se14",
"formula_anonymous": "A3B4C14",
"energy": -213.80001993,
"energy_per_atom": -5.090476665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.58401993000004,
"band_gap": 1.2226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.104000Z",
"spacegroup": 15
}
]
}