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=is_gap_direct&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12117",
"results": [
{
"id": "mp-1246515",
"created_at": "2022-09-04T14:47:29.518253Z",
"structure_string": "Ca12 Te6 N4\n1.0\n5.606357 -6.049656 -0.020556\n5.606357 6.049656 -0.020556\n-0.891512 0.000000 8.199707\nCa Te N\n12 6 4\ndirect\n0.403849 0.221758 0.518008 Ca\n0.518008 0.403849 0.221758 Ca\n0.221758 0.518008 0.403849 Ca\n0.721758 0.903849 0.018008 Ca\n0.018008 0.721758 0.903849 Ca\n0.903849 0.018008 0.721758 Ca\n0.596151 0.778242 0.481992 Ca\n0.481992 0.596151 0.778242 Ca\n0.778242 0.481992 0.596151 Ca\n0.278242 0.096151 0.981992 Ca\n0.981992 0.278242 0.096151 Ca\n0.096151 0.981992 0.278242 Ca\n0.750000 0.124542 0.375458 Te\n0.375458 0.750000 0.124542 Te\n0.124542 0.375458 0.750000 Te\n0.624542 0.250000 0.875458 Te\n0.875458 0.624542 0.250000 Te\n0.250000 0.875458 0.624542 Te\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Te",
"N"
],
"chemical_system": "Ca-N-Te",
"density": 3.890282802885986,
"density_atomic": 0.03956909211227465,
"volume": 555.9895065971308,
"volume_molar": 15.219304862776683,
"formula_full": "Ca12 Te6 N4",
"formula_reduced": "Ca6Te3N2",
"formula_anonymous": "A2B3C6",
"energy": -109.31559901,
"energy_per_atom": -4.968890864090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.33959901,
"band_gap": 1.8432999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.303000Z",
"spacegroup": 167
},
{
"id": "mp-1101357",
"created_at": "2022-09-04T14:47:34.656973Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n8.054601 0.000000 0.000000\n0.000000 7.419071 0.000000\n0.000000 6.720035 13.050533\nSr Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.603878 0.669547 0.254979 Ca\n0.103878 0.330453 0.245021 Ca\n0.896122 0.669547 0.754979 Ca\n0.396122 0.330453 0.745021 Ca\n0.327218 0.706101 0.091477 I\n0.810393 0.569741 0.093400 I\n0.427264 0.060318 0.264410 I\n0.927264 0.939682 0.235590 I\n0.310393 0.430259 0.406600 I\n0.827218 0.293899 0.408523 I\n0.172782 0.706101 0.591477 I\n0.689607 0.569741 0.593400 I\n0.072736 0.060318 0.764410 I\n0.572736 0.939682 0.735590 I\n0.189607 0.430259 0.906600 I\n0.672782 0.293899 0.908523 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.957015980386267,
"density_atomic": 0.02308079145575719,
"volume": 779.8692707095253,
"volume_molar": 26.091569570062813,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -62.76501896,
"energy_per_atom": -3.4869454977777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.21701896,
"band_gap": 3.5626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.530000Z",
"spacegroup": 14
},
{
"id": "mp-755660",
"created_at": "2022-09-04T14:47:34.697816Z",
"structure_string": "Lu6 Ta2 O14\n1.0\n3.687890 -5.170891 0.000000\n3.687890 5.170891 0.000000\n0.000000 0.000000 7.355397\nLu Ta O\n6 2 14\ndirect\n0.465835 0.998166 0.252854 Lu\n0.001834 0.534165 0.247146 Lu\n0.473516 0.473516 0.000000 Lu\n0.526484 0.526484 0.500000 Lu\n0.534165 0.001834 0.752854 Lu\n0.998166 0.465835 0.747146 Lu\n0.003091 0.003091 0.500000 Ta\n0.996909 0.996909 0.000000 Ta\n0.926250 0.073750 0.750000 O\n0.639703 0.360297 0.750000 O\n0.319199 0.061345 0.539553 O\n0.938655 0.680801 0.960447 O\n0.629311 0.370689 0.250000 O\n0.918028 0.669728 0.530692 O\n0.330272 0.081972 0.969308 O\n0.081972 0.330272 0.030692 O\n0.669728 0.918028 0.469308 O\n0.370689 0.629311 0.750000 O\n0.680801 0.938655 0.039553 O\n0.061345 0.319199 0.460447 O\n0.360297 0.639703 0.250000 O\n0.073750 0.926250 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"O"
],
"chemical_system": "Lu-O-Ta",
"density": 9.682120207694261,
"density_atomic": 0.07842295904246445,
"volume": 280.53009308265763,
"volume_molar": 7.679053217998484,
"formula_full": "Lu6 Ta2 O14",
"formula_reduced": "Lu3TaO7",
"formula_anonymous": "AB3C7",
"energy": -205.87738662,
"energy_per_atom": -9.35806302818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.25938662,
"band_gap": 3.3260000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.873000Z",
"spacegroup": 20
},
{
"id": "mp-998899",
"created_at": "2022-09-04T14:47:29.001800Z",
"structure_string": "Y1 N1\n1.0\n1.682802 -2.914699 0.000000\n1.682802 2.914699 0.000000\n0.000000 0.000000 3.063359\nY N\n1 1\ndirect\n0.666667 0.333333 0.000000 Y\n0.000000 0.000000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Y",
"N"
],
"chemical_system": "N-Y",
"density": 5.686732689563026,
"density_atomic": 0.06655418553495511,
"volume": 30.050702054637487,
"volume_molar": 9.048477885492408,
"formula_full": "Y1 N1",
"formula_reduced": "YN",
"formula_anonymous": "AB",
"energy": -17.595224130000002,
"energy_per_atom": -8.797612065000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.23422413,
"band_gap": 0.0076,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.336000Z",
"spacegroup": 187
},
{
"id": "mp-1216040",
"created_at": "2022-09-04T14:47:29.524139Z",
"structure_string": "Zn8 In4 O14\n1.0\n1.718338 -2.976249 0.000000\n1.718338 2.976249 0.000000\n0.000000 0.000000 33.597032\nZn In O\n8 4 14\ndirect\n0.333333 0.666667 0.409499 Zn\n0.666667 0.333333 0.590501 Zn\n0.666667 0.333333 0.909499 Zn\n0.333333 0.666667 0.090501 Zn\n0.000000 0.000000 0.333408 Zn\n0.000000 0.000000 0.666592 Zn\n0.000000 0.000000 0.833408 Zn\n0.000000 0.000000 0.166592 Zn\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.392740 O\n0.000000 0.000000 0.607260 O\n0.000000 0.000000 0.892740 O\n0.000000 0.000000 0.107260 O\n0.333333 0.666667 0.468641 O\n0.666667 0.333333 0.531359 O\n0.666667 0.333333 0.968641 O\n0.333333 0.666667 0.031359 O\n0.333333 0.666667 0.316126 O\n0.666667 0.333333 0.683874 O\n0.666667 0.333333 0.816126 O\n0.333333 0.666667 0.183874 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 5.830159988742724,
"density_atomic": 0.07565969433966238,
"volume": 343.6439999780737,
"volume_molar": 7.959509766143834,
"formula_full": "Zn8 In4 O14",
"formula_reduced": "Zn4In2O7",
"formula_anonymous": "A2B4C7",
"energy": -137.25044706,
"energy_per_atom": -5.278863348461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.63244706,
"band_gap": 0.6619999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0244258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.614000Z",
"spacegroup": 194
},
{
"id": "mp-1199218",
"created_at": "2022-09-04T14:47:40.290822Z",
"structure_string": "Li12 As28 H156 N52\n1.0\n0.000000 9.975349 0.000000\n0.000000 0.000000 13.173359\n23.184527 0.000000 0.000000\nLi As H N\n12 28 156 52\ndirect\n0.786266 0.130095 0.085371 Li\n0.213734 0.630095 0.914629 Li\n0.286266 0.630095 0.414629 Li\n0.713734 0.130095 0.585371 Li\n0.849757 0.526709 0.341358 Li\n0.150243 0.026709 0.658642 Li\n0.349757 0.026709 0.158642 Li\n0.650243 0.526709 0.841358 Li\n0.828668 0.708106 0.116941 Li\n0.171332 0.208106 0.883059 Li\n0.328668 0.208106 0.383059 Li\n0.671332 0.708106 0.616941 Li\n0.902874 0.988044 0.433335 As\n0.097126 0.488044 0.566665 As\n0.402874 0.488044 0.066665 As\n0.597126 0.988044 0.933335 As\n0.716076 0.876677 0.406373 As\n0.283924 0.376677 0.593627 As\n0.216076 0.376677 0.093627 As\n0.783924 0.876677 0.906373 As\n0.072849 0.938906 0.362579 As\n0.927151 0.438906 0.637421 As\n0.572849 0.438906 0.137421 As\n0.427151 0.938906 0.862579 As\n0.825441 0.151156 0.393393 As\n0.174559 0.651156 0.606607 As\n0.325441 0.651156 0.106607 As\n0.674559 0.151156 0.893393 As\n0.704586 0.913268 0.305912 As\n0.295414 0.413268 0.694088 As\n0.204586 0.413268 0.194088 As\n0.795414 0.913268 0.805912 As\n0.944766 0.955070 0.276181 As\n0.055234 0.455070 0.723819 As\n0.444766 0.455070 0.223819 As\n0.555234 0.955070 0.776181 As\n0.780231 0.099058 0.296771 As\n0.219769 0.599058 0.703229 As\n0.280231 0.599058 0.203229 As\n0.719769 0.099058 0.796771 As\n0.190562 0.948758 0.556899 H\n0.809438 0.448758 0.443101 H\n0.690562 0.448758 0.943101 H\n0.309438 0.948758 0.056899 H\n0.083644 0.877054 0.590435 H\n0.916356 0.377054 0.409565 H\n0.583644 0.377054 0.909565 H\n0.416356 0.877054 0.090435 H\n0.031556 0.972384 0.550985 H\n0.968444 0.472384 0.449015 H\n0.531556 0.472384 0.949015 H\n0.468444 0.972384 0.050985 H\n0.465912 0.073274 0.322533 H\n0.534088 0.573274 0.677467 H\n0.965912 0.573274 0.177467 H\n0.034088 0.073274 0.822533 H\n0.496149 0.044981 0.388590 H\n0.503851 0.544981 0.611410 H\n0.996149 0.544981 0.111410 H\n0.003851 0.044981 0.888590 H\n0.346662 0.020327 0.361069 H\n0.653338 0.520327 0.638931 H\n0.846662 0.520327 0.138931 H\n0.153338 0.020327 0.861069 H\n0.833873 0.341073 0.296625 H\n0.166127 0.841073 0.703375 H\n0.333873 0.841073 0.203375 H\n0.666127 0.341073 0.796625 H\n0.773165 0.422270 0.250096 H\n0.226835 0.922270 0.749904 H\n0.273165 0.922270 0.249904 H\n0.726835 0.422270 0.750096 H\n0.935932 0.407338 0.256155 H\n0.064068 0.907338 0.743845 H\n0.435932 0.907338 0.243845 H\n0.564068 0.407338 0.756155 H\n0.557798 0.133701 0.205814 H\n0.442202 0.633701 0.794186 H\n0.057798 0.633701 0.294186 H\n0.942202 0.133701 0.705814 H\n0.473850 0.210419 0.163346 H\n0.526150 0.710419 0.836654 H\n0.973850 0.710419 0.336654 H\n0.026150 0.210419 0.663346 H\n0.411546 0.176240 0.224363 H\n0.588454 0.676240 0.775637 H\n0.911546 0.676240 0.275637 H\n0.088454 0.176240 0.724363 H\n0.568598 0.270489 0.380360 H\n0.431402 0.770489 0.619640 H\n0.068598 0.770489 0.119640 H\n0.931402 0.270489 0.880360 H\n0.485456 0.351703 0.339891 H\n0.514544 0.851703 0.660109 H\n0.985456 0.851703 0.160109 H\n0.014544 0.351703 0.839891 H\n0.494777 0.368632 0.410055 H\n0.505223 0.868632 0.589945 H\n0.994777 0.868632 0.089945 H\n0.005223 0.368632 0.910055 H\n0.117344 0.077015 0.111370 H\n0.882656 0.577015 0.888630 H\n0.617344 0.577015 0.388630 H\n0.382656 0.077015 0.611370 H\n0.094048 0.065918 0.181088 H\n0.905952 0.565918 0.818912 H\n0.594048 0.565918 0.318912 H\n0.405952 0.065918 0.681088 H\n0.169006 0.167661 0.153737 H\n0.830994 0.667661 0.846263 H\n0.669006 0.667661 0.346263 H\n0.330994 0.167661 0.653737 H\n0.776492 0.986842 0.166119 H\n0.223508 0.486842 0.833881 H\n0.276492 0.486842 0.333881 H\n0.723508 0.986842 0.666119 H\n0.634852 0.990507 0.130695 H\n0.365148 0.490507 0.869305 H\n0.134852 0.490507 0.369305 H\n0.865148 0.990507 0.630695 H\n0.763054 0.930061 0.103547 H\n0.236946 0.430061 0.896453 H\n0.263054 0.430061 0.396453 H\n0.736946 0.930061 0.603547 H\n0.688969 0.772294 0.212331 H\n0.311031 0.272294 0.787669 H\n0.188969 0.272294 0.287669 H\n0.811031 0.772294 0.712331 H\n0.586727 0.745069 0.158544 H\n0.413273 0.245069 0.841456 H\n0.086727 0.245069 0.341456 H\n0.913273 0.745069 0.658544 H\n0.658651 0.653635 0.192119 H\n0.341349 0.153635 0.807881 H\n0.158651 0.153635 0.307881 H\n0.841349 0.653635 0.692119 H\n0.971095 0.149164 0.559032 H\n0.028905 0.649164 0.440968 H\n0.471095 0.649164 0.940968 H\n0.528905 0.149164 0.059032 H\n0.881938 0.202237 0.508661 H\n0.118062 0.702237 0.491339 H\n0.381938 0.702237 0.991339 H\n0.618062 0.202237 0.008661 H\n0.911833 0.263079 0.570112 H\n0.088167 0.763079 0.429888 H\n0.411833 0.763079 0.929888 H\n0.588167 0.263079 0.070112 H\n0.428841 0.778746 0.365138 H\n0.571159 0.278746 0.634862 H\n0.928841 0.278746 0.134862 H\n0.071159 0.778746 0.865138 H\n0.379906 0.699576 0.314528 H\n0.620094 0.199576 0.685472 H\n0.879906 0.199576 0.185472 H\n0.120094 0.699576 0.814528 H\n0.272151 0.778527 0.343645 H\n0.727849 0.278527 0.656355 H\n0.772151 0.278527 0.156355 H\n0.227849 0.778527 0.843645 H\n0.620612 0.120052 0.482043 H\n0.379388 0.620052 0.517957 H\n0.120612 0.620052 0.017957 H\n0.879388 0.120052 0.982043 H\n0.523509 0.041415 0.516738 H\n0.476491 0.541415 0.483262 H\n0.023509 0.541415 0.983262 H\n0.976491 0.041415 0.016738 H\n0.497239 0.163572 0.522663 H\n0.502761 0.663572 0.477337 H\n0.997239 0.663572 0.977337 H\n0.002761 0.163572 0.022663 H\n0.872969 0.685816 0.551041 H\n0.127031 0.185816 0.448959 H\n0.372969 0.185816 0.948959 H\n0.627031 0.685816 0.051041 H\n0.749045 0.624089 0.521805 H\n0.250955 0.124089 0.478195 H\n0.249045 0.124089 0.978195 H\n0.750955 0.624089 0.021805 H\n0.771329 0.744236 0.505658 H\n0.228671 0.244236 0.494342 H\n0.271329 0.244236 0.994342 H\n0.728671 0.744236 0.005658 H\n0.282510 0.888041 0.455253 H\n0.717490 0.388041 0.544747 H\n0.782510 0.388041 0.044747 H\n0.217490 0.888041 0.955253 H\n0.445386 0.896555 0.462726 H\n0.554614 0.396555 0.537274 H\n0.945386 0.396555 0.037274 H\n0.054614 0.896555 0.962726 H\n0.357711 0.824260 0.506193 H\n0.642289 0.324260 0.493807 H\n0.857711 0.324260 0.993807 H\n0.142289 0.824260 0.006193 H\n0.103531 0.951658 0.580490 N\n0.896469 0.451658 0.419510 N\n0.603531 0.451658 0.919510 N\n0.396469 0.951658 0.080490 N\n0.421938 0.073555 0.362403 N\n0.578062 0.573555 0.637597 N\n0.921938 0.573555 0.137597 N\n0.078062 0.073555 0.862403 N\n0.848687 0.412078 0.279555 N\n0.151313 0.912078 0.720445 N\n0.348687 0.912078 0.220445 N\n0.651313 0.412078 0.779555 N\n0.463703 0.148181 0.189911 N\n0.536297 0.648181 0.810089 N\n0.963703 0.648181 0.310089 N\n0.036297 0.148181 0.689911 N\n0.483439 0.314472 0.378826 N\n0.516561 0.814472 0.621174 N\n0.983439 0.814472 0.121174 N\n0.016561 0.314472 0.878826 N\n0.161176 0.090145 0.150476 N\n0.838824 0.590145 0.849524 N\n0.661176 0.590145 0.349524 N\n0.338824 0.090145 0.650476 N\n0.736610 0.994218 0.125585 N\n0.263390 0.494218 0.874415 N\n0.236610 0.494218 0.374415 N\n0.763390 0.994218 0.625585 N\n0.676703 0.725733 0.177220 N\n0.323297 0.225733 0.822780 N\n0.176703 0.225733 0.322780 N\n0.823297 0.725733 0.677220 N\n0.888195 0.193307 0.552457 N\n0.111805 0.693307 0.447543 N\n0.388195 0.693307 0.947543 N\n0.611805 0.193307 0.052457 N\n0.351906 0.731892 0.352868 N\n0.648094 0.231892 0.647132 N\n0.851906 0.231892 0.147132 N\n0.148094 0.731892 0.852868 N\n0.571082 0.109823 0.520818 N\n0.428918 0.609823 0.479182 N\n0.071082 0.609823 0.979182 N\n0.928918 0.109823 0.020818 N\n0.774315 0.692999 0.539035 N\n0.225685 0.192999 0.460965 N\n0.274315 0.192999 0.960965 N\n0.725685 0.692999 0.039035 N\n0.357362 0.893260 0.485601 N\n0.642638 0.393260 0.514399 N\n0.857362 0.393260 0.014399 N\n0.142638 0.893260 0.985601 N\n",
"nsites": 248,
"nelements": 4,
"elements": [
"Li",
"As",
"H",
"N"
],
"chemical_system": "As-H-Li-N",
"density": 1.6714571053581952,
"density_atomic": 0.08140082649111402,
"volume": 3046.652112642523,
"volume_molar": 7.3981322052760685,
"formula_full": "Li12 As28 H156 N52",
"formula_reduced": "Li3As7(H3N)13",
"formula_anonymous": "A3B7C13D39",
"energy": -1222.29265083,
"energy_per_atom": -4.928599398508064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1203.52065083,
"band_gap": 1.8068,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0357416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
"id": "mp-1190809",
"created_at": "2022-09-04T14:47:34.320572Z",
"structure_string": "Li16 Te2 N4\n1.0\n-3.609002 3.609002 5.129480\n3.609002 -3.609002 5.129480\n3.609002 3.609002 -5.129480\nLi Te N\n16 2 4\ndirect\n0.916507 0.485512 0.057951 Li\n0.427561 0.858556 0.942049 Li\n0.235512 0.166507 0.557951 Li\n0.608556 0.677561 0.442049 Li\n0.916507 0.858556 0.430996 Li\n0.427561 0.485512 0.569004 Li\n0.235512 0.677561 0.069004 Li\n0.608556 0.166507 0.930996 Li\n0.058515 0.403918 0.345403 Li\n0.058515 0.713113 0.654597 Li\n0.153918 0.308515 0.845403 Li\n0.463113 0.308515 0.154597 Li\n0.291294 0.791294 0.500000 Li\n0.541294 0.541294 0.000000 Li\n0.872784 0.372784 0.500000 Li\n0.122784 0.122784 0.000000 Li\n0.853237 0.853237 0.000000 Te\n0.603237 0.103237 0.500000 Te\n0.249909 0.480665 0.230756 N\n0.249909 0.019153 0.769244 N\n0.230665 0.499909 0.730756 N\n0.769153 0.499909 0.269244 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Te",
"N"
],
"chemical_system": "Li-N-Te",
"density": 2.6238856983033654,
"density_atomic": 0.08232184650037287,
"volume": 267.24376256429514,
"volume_molar": 7.315361615428199,
"formula_full": "Li16 Te2 N4",
"formula_reduced": "Li8TeN2",
"formula_anonymous": "AB2C8",
"energy": -85.07882914,
"energy_per_atom": -3.8672195063636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79082914,
"band_gap": 2.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.043000Z",
"spacegroup": 109
},
{
"id": "mp-1233368",
"created_at": "2022-09-04T14:47:32.343513Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.428934 1.856844 2.786516\n1.076462 -5.685378 8.157319\n4.425424 2.726453 1.944241\nCa Mn Cd O\n1 9 1 10\ndirect\n0.127657 0.899574 0.440457 Ca\n0.479470 0.412338 0.325379 Mn\n0.051168 0.068419 0.883823 Mn\n0.586856 0.075493 0.420497 Mn\n0.941848 0.552091 0.289866 Mn\n0.028581 0.231513 0.358395 Mn\n0.519269 0.221332 0.867831 Mn\n0.424261 0.546782 0.775769 Mn\n0.977715 0.385769 0.825736 Mn\n0.895305 0.700361 0.736693 Mn\n0.591644 0.870304 0.991909 Cd\n0.826839 0.070498 0.157180 O\n0.719761 0.398661 0.080132 O\n0.774849 0.229360 0.614763 O\n0.699156 0.546451 0.558723 O\n0.272478 0.206156 0.109478 O\n0.132543 0.683487 0.512854 O\n0.863770 0.914336 0.694100 O\n0.319306 0.066663 0.644848 O\n0.236738 0.380838 0.571018 O\n0.161739 0.539575 0.021502 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-Mn-O",
"density": 4.638191284779659,
"density_atomic": 0.0726918068425942,
"volume": 288.89087934590896,
"volume_molar": 8.28448352238686,
"formula_full": "Ca1 Mn9 Cd1 O10",
"formula_reduced": "CaMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -173.45854783000004,
"energy_per_atom": -8.25993084904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.57654783,
"band_gap": 0.4390999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 45.0109427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.959000Z",
"spacegroup": 1
},
{
"id": "mp-1236434",
"created_at": "2022-09-04T14:47:28.981384Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.570123565337172,
"density_atomic": 0.05826851950352113,
"volume": 308.9146618683571,
"volume_molar": 10.33515320332806,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.95428245,
"energy_per_atom": -5.941904580555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.85828245,
"band_gap": 0.3556999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0006331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.583000Z",
"spacegroup": 5
},
{
"id": "mp-1025589",
"created_at": "2022-09-04T14:47:36.352785Z",
"structure_string": "Mo1 W2 Se4 S2\n1.0\n1.638433 -2.837848 0.000000\n1.638433 2.837848 0.000000\n0.000000 0.000000 30.227678\nMo W Se S\n1 2 4 2\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.768666 W\n0.333333 0.666667 0.231334 W\n0.666667 0.333333 0.712426 Se\n0.666667 0.333333 0.175099 Se\n0.666667 0.333333 0.824901 Se\n0.666667 0.333333 0.287574 Se\n0.333333 0.666667 0.050908 S\n0.333333 0.666667 0.949092 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.983424932660494,
"density_atomic": 0.03201768368469461,
"volume": 281.09466283166086,
"volume_molar": 18.808795849522244,
"formula_full": "Mo1 W2 Se4 S2",
"formula_reduced": "MoW2(Se2S)2",
"formula_anonymous": "AB2C2D4",
"energy": -67.74597681,
"energy_per_atom": -7.527330756666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.85197681,
"band_gap": 0.3988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.481000Z",
"spacegroup": 187
},
{
"id": "mp-1227501",
"created_at": "2022-09-04T14:47:34.231613Z",
"structure_string": "Ba2 Sr2 Sm8 O16\n1.0\n0.000000 -3.555821 0.000000\n-10.459369 0.000000 0.000000\n0.000000 0.000000 -12.364932\nBa Sr Sm O\n2 2 8 16\ndirect\n0.750000 0.749899 0.147208 Ba\n0.750000 0.249899 0.352792 Ba\n0.250000 0.251173 0.853395 Sr\n0.250000 0.751173 0.646605 Sr\n0.750000 0.083059 0.108431 Sm\n0.750000 0.583059 0.391569 Sm\n0.250000 0.919788 0.886574 Sm\n0.250000 0.419788 0.613426 Sm\n0.750000 0.072991 0.615338 Sm\n0.750000 0.572991 0.884662 Sm\n0.250000 0.924580 0.389303 Sm\n0.250000 0.424580 0.110697 Sm\n0.750000 0.987936 0.283749 O\n0.750000 0.487936 0.216251 O\n0.250000 0.008953 0.716834 O\n0.250000 0.508953 0.783166 O\n0.750000 0.370959 0.978717 O\n0.750000 0.870959 0.521283 O\n0.250000 0.622204 0.014976 O\n0.250000 0.122204 0.485024 O\n0.750000 0.286377 0.677569 O\n0.750000 0.786377 0.822431 O\n0.250000 0.713503 0.329102 O\n0.250000 0.213503 0.170898 O\n0.750000 0.075695 0.919474 O\n0.750000 0.575695 0.580526 O\n0.250000 0.932884 0.074876 O\n0.250000 0.432884 0.425124 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Sm",
"O"
],
"chemical_system": "Ba-O-Sm-Sr",
"density": 6.892302278375803,
"density_atomic": 0.06088648792199616,
"volume": 459.87214824858665,
"volume_molar": 9.89076717270206,
"formula_full": "Ba2 Sr2 Sm8 O16",
"formula_reduced": "BaSrSm4O8",
"formula_anonymous": "ABC4D8",
"energy": -224.64512688,
"energy_per_atom": -8.023040245714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.65312688,
"band_gap": 3.5735,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.330000Z",
"spacegroup": 26
},
{
"id": "mp-657378",
"created_at": "2022-09-04T14:47:36.454743Z",
"structure_string": "Na12 Si8 P4 O32\n1.0\n7.264786 0.000000 0.000000\n0.000000 11.214406 0.000000\n0.000000 0.000000 11.335341\nNa Si P O\n12 8 4 32\ndirect\n0.783584 0.427448 0.487224 Na\n0.716416 0.572552 0.987224 Na\n0.528298 0.835398 0.494392 Na\n0.134527 0.475896 0.928047 Na\n0.471702 0.335398 0.005608 Na\n0.634527 0.024104 0.071953 Na\n0.216416 0.927448 0.012776 Na\n0.865473 0.975896 0.571953 Na\n0.028298 0.664602 0.505608 Na\n0.971702 0.164602 0.994392 Na\n0.365473 0.524104 0.428047 Na\n0.283584 0.072552 0.512776 Na\n0.279723 0.177831 0.218983 Si\n0.877238 0.868512 0.872904 Si\n0.720277 0.677831 0.281017 Si\n0.622762 0.131488 0.372904 Si\n0.122762 0.368512 0.627096 Si\n0.220277 0.822169 0.718983 Si\n0.779723 0.322169 0.781017 Si\n0.377238 0.631488 0.127096 Si\n0.382374 0.276376 0.737016 P\n0.117626 0.723624 0.237016 P\n0.882374 0.223624 0.262984 P\n0.617626 0.776376 0.762984 P\n0.677014 0.570883 0.368707 O\n0.219298 0.684509 0.664497 O\n0.280702 0.315491 0.164497 O\n0.822986 0.429117 0.868707 O\n0.719298 0.815491 0.335503 O\n0.922430 0.662283 0.204413 O\n0.164049 0.309655 0.053859 O\n0.246930 0.397993 0.752385 O\n0.405479 0.541227 0.023802 O\n0.924790 0.309452 0.668112 O\n0.094521 0.458773 0.523802 O\n0.177014 0.929117 0.631293 O\n0.577570 0.337717 0.704413 O\n0.835951 0.809655 0.446141 O\n0.780702 0.184509 0.835503 O\n0.424790 0.190548 0.331888 O\n0.077570 0.162283 0.295587 O\n0.280997 0.256515 0.604397 O\n0.335951 0.690345 0.553859 O\n0.575210 0.690548 0.168112 O\n0.664049 0.190345 0.946141 O\n0.594521 0.041227 0.476198 O\n0.780997 0.243485 0.395603 O\n0.422430 0.837717 0.795587 O\n0.075210 0.809452 0.831888 O\n0.746930 0.102007 0.247615 O\n0.905479 0.958773 0.976198 O\n0.322986 0.070883 0.131293 O\n0.219003 0.743485 0.104397 O\n0.253070 0.602007 0.252385 O\n0.719003 0.756515 0.895603 O\n0.753070 0.897993 0.747615 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si",
"density": 2.043434881613087,
"density_atomic": 0.060639321986963375,
"volume": 923.49317513872,
"volume_molar": 9.9310819492584,
"formula_full": "Na12 Si8 P4 O32",
"formula_reduced": "Na3Si2PO8",
"formula_anonymous": "AB2C3D8",
"energy": -361.60111314,
"energy_per_atom": -6.457162734642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.72111314,
"band_gap": 3.0192999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.571000Z",
"spacegroup": 19
}
]
}