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=-energy&page=10127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10125",
"results": [
{
"id": "mp-1516884",
"created_at": "2022-09-04T14:42:29.656626Z",
"structure_string": "Ba8 Dy4 Nb4 O24\n1.0\n8.559070 0.000000 0.000000\n-0.000000 8.559070 0.000000\n0.000000 0.000000 8.559070\nBa Dy Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Dy\n0.750000 0.250000 0.250000 Dy\n0.250000 0.750000 0.250000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.233646 0.267835 0.486627 O\n0.233646 0.732165 0.513373 O\n0.766354 0.267835 0.513373 O\n0.766354 0.732165 0.486627 O\n0.267835 0.486627 0.233646 O\n0.732165 0.513373 0.233646 O\n0.267835 0.513373 0.766354 O\n0.732165 0.486627 0.766354 O\n0.486627 0.233646 0.267835 O\n0.513373 0.233646 0.732165 O\n0.513373 0.766354 0.267835 O\n0.486627 0.766354 0.732165 O\n0.266354 0.232165 0.013373 O\n0.266354 0.767835 0.986627 O\n0.733646 0.232165 0.986627 O\n0.733646 0.767835 0.013373 O\n0.232165 0.013373 0.266354 O\n0.767835 0.986627 0.266354 O\n0.232165 0.986627 0.733646 O\n0.767835 0.013373 0.733646 O\n0.013373 0.266354 0.232165 O\n0.986627 0.266354 0.767835 O\n0.986627 0.733646 0.232165 O\n0.013373 0.733646 0.767835 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ba-Dy-Nb-O",
"density": 6.631978005289076,
"density_atomic": 0.06379406206395018,
"volume": 627.0176048658277,
"volume_molar": 9.439970688750188,
"formula_full": "Ba8 Dy4 Nb4 O24",
"formula_reduced": "Ba2DyNbO6",
"formula_anonymous": "ABC2D6",
"energy": -331.15665429,
"energy_per_atom": -8.27891635725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.66865429,
"band_gap": 2.8705,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.630000Z",
"spacegroup": 201
},
{
"id": "mp-1218732",
"created_at": "2022-09-04T14:43:14.918471Z",
"structure_string": "Sr14 Cu4 Hg2 Bi2 Sb2 O30\n1.0\n7.739152 0.000000 0.000000\n0.000000 9.022166 0.000000\n0.000000 0.000000 11.788465\nSr Cu Hg Bi Sb O\n14 4 2 2 2 30\ndirect\n0.500000 0.289893 0.000000 Sr\n0.000000 0.289893 0.000000 Sr\n0.500000 0.710107 0.000000 Sr\n0.000000 0.710107 0.000000 Sr\n0.492917 0.292746 0.656944 Sr\n0.507083 0.292746 0.343056 Sr\n0.007083 0.292746 0.656944 Sr\n0.992917 0.292746 0.343056 Sr\n0.507083 0.707254 0.343056 Sr\n0.492917 0.707254 0.656944 Sr\n0.992917 0.707254 0.343056 Sr\n0.007083 0.707254 0.656944 Sr\n0.750000 0.000000 0.840835 Sr\n0.250000 0.000000 0.159165 Sr\n0.250000 0.500000 0.826359 Cu\n0.750000 0.500000 0.173641 Cu\n0.750000 0.500000 0.499597 Cu\n0.250000 0.500000 0.500403 Cu\n0.750000 0.000000 0.502009 Hg\n0.250000 0.000000 0.497991 Hg\n0.250000 0.000000 0.820177 Bi\n0.750000 0.000000 0.179823 Bi\n0.750000 0.500000 0.832483 Sb\n0.250000 0.500000 0.167517 Sb\n0.750000 0.273807 0.836278 O\n0.250000 0.273807 0.163722 O\n0.250000 0.726193 0.163722 O\n0.750000 0.726193 0.836278 O\n0.750000 0.500000 0.001049 O\n0.250000 0.500000 0.998951 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.227014 0.504007 O\n0.250000 0.227014 0.495993 O\n0.250000 0.772986 0.495993 O\n0.750000 0.772986 0.504007 O\n0.750000 0.500000 0.665252 O\n0.250000 0.500000 0.334748 O\n0.494533 0.500000 0.830796 O\n0.505467 0.500000 0.169204 O\n0.005467 0.500000 0.830796 O\n0.994533 0.500000 0.169204 O\n0.250000 0.500000 0.660962 O\n0.750000 0.500000 0.339038 O\n0.471464 0.000000 0.710739 O\n0.528536 0.000000 0.289261 O\n0.028536 0.000000 0.710739 O\n0.971464 0.000000 0.289261 O\n0.250000 0.237163 0.834123 O\n0.750000 0.237163 0.165877 O\n0.750000 0.762837 0.165877 O\n0.250000 0.762837 0.834123 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Sr",
"Cu",
"Hg",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Cu-Hg-O-Sb-Sr",
"density": 6.099561279347179,
"density_atomic": 0.06560430084043765,
"volume": 823.1167668616489,
"volume_molar": 9.179490799920284,
"formula_full": "Sr14 Cu4 Hg2 Bi2 Sb2 O30",
"formula_reduced": "Sr7Cu2HgBiSbO15",
"formula_anonymous": "ABCD2E7F15",
"energy": -331.15947573,
"energy_per_atom": -6.1325828838888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.54947573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.668000Z",
"spacegroup": 51
},
{
"id": "mp-696490",
"created_at": "2022-09-04T14:43:21.126685Z",
"structure_string": "Ca8 H8 S8 O28\n1.0\n6.911104 0.000000 0.000000\n0.000000 9.519510 0.000000\n0.000000 0.000000 10.721020\nCa H S O\n8 8 8 28\ndirect\n0.497413 0.634599 0.146543 Ca\n0.002587 0.134599 0.353457 Ca\n0.002587 0.365401 0.646543 Ca\n0.497413 0.865401 0.853457 Ca\n0.502587 0.365401 0.853457 Ca\n0.997413 0.865401 0.646543 Ca\n0.997413 0.634599 0.353457 Ca\n0.502587 0.134599 0.146543 Ca\n0.639067 0.773712 0.568214 H\n0.860933 0.273712 0.931786 H\n0.860933 0.226288 0.068214 H\n0.639067 0.726288 0.431786 H\n0.360933 0.226288 0.431786 H\n0.139067 0.726288 0.068214 H\n0.139067 0.773712 0.931786 H\n0.360933 0.273712 0.568214 H\n0.818511 0.887406 0.116938 S\n0.681489 0.387406 0.383062 S\n0.681489 0.112594 0.616938 S\n0.818511 0.612594 0.883062 S\n0.181489 0.112594 0.883062 S\n0.318511 0.612594 0.616938 S\n0.318511 0.887406 0.383062 S\n0.181489 0.387406 0.116938 S\n0.610113 0.892948 0.061502 O\n0.889887 0.392948 0.438498 O\n0.889887 0.107052 0.561502 O\n0.610113 0.607052 0.938498 O\n0.389887 0.107052 0.938498 O\n0.110113 0.607052 0.561502 O\n0.110113 0.892948 0.438498 O\n0.389887 0.392948 0.061502 O\n0.805517 0.761313 0.206734 O\n0.694483 0.261313 0.293266 O\n0.694483 0.238687 0.706734 O\n0.805517 0.738687 0.793266 O\n0.194483 0.238687 0.793266 O\n0.305517 0.738687 0.706734 O\n0.305517 0.761313 0.293266 O\n0.194483 0.261313 0.206734 O\n0.821145 0.020778 0.198328 O\n0.678855 0.520778 0.301672 O\n0.678855 0.979222 0.698328 O\n0.821145 0.479222 0.801672 O\n0.178855 0.979222 0.801672 O\n0.321145 0.479222 0.698328 O\n0.321145 0.020778 0.301672 O\n0.178855 0.520778 0.198328 O\n0.727118 0.750000 0.500000 O\n0.772882 0.250000 0.000000 O\n0.272882 0.250000 0.500000 O\n0.227118 0.750000 0.000000 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-O-S",
"density": 2.4323802318473815,
"density_atomic": 0.07372337601334625,
"volume": 705.3393755406205,
"volume_molar": 8.168563467454073,
"formula_full": "Ca8 H8 S8 O28",
"formula_reduced": "Ca2H2S2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -331.16133983,
"energy_per_atom": -6.368487304423076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.92533983,
"band_gap": 5.0825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.334000Z",
"spacegroup": 60
},
{
"id": "mp-18396",
"created_at": "2022-09-04T14:42:02.987979Z",
"structure_string": "Rb4 Fe4 P8 O28\n1.0\n10.158070 0.000000 0.000000\n0.000000 7.629995 0.000000\n0.000000 2.306029 8.090756\nRb Fe P O\n4 4 8 28\ndirect\n0.686671 0.186890 0.948217 Rb\n0.186671 0.813110 0.551783 Rb\n0.313329 0.813110 0.051783 Rb\n0.813329 0.186890 0.448217 Rb\n0.399547 0.238518 0.241464 Fe\n0.899547 0.761482 0.258536 Fe\n0.600453 0.761482 0.758536 Fe\n0.100453 0.238518 0.741464 Fe\n0.404201 0.130302 0.669198 P\n0.904201 0.869698 0.830802 P\n0.595799 0.869698 0.330802 P\n0.095799 0.130302 0.169198 P\n0.131344 0.431717 0.313757 P\n0.631344 0.568283 0.186243 P\n0.868656 0.568283 0.686243 P\n0.368656 0.431717 0.813757 P\n0.277085 0.442166 0.262352 O\n0.777085 0.557834 0.237648 O\n0.722915 0.557834 0.737648 O\n0.222915 0.442166 0.762352 O\n0.998253 0.991340 0.272199 O\n0.498253 0.008660 0.227801 O\n0.001747 0.008660 0.727801 O\n0.501747 0.991340 0.772199 O\n0.103988 0.321706 0.491010 O\n0.603988 0.678294 0.008990 O\n0.896012 0.678294 0.508990 O\n0.396012 0.321706 0.991010 O\n0.087508 0.151089 0.985726 O\n0.587508 0.848911 0.514274 O\n0.912492 0.848911 0.014274 O\n0.412492 0.151089 0.485726 O\n0.053275 0.325589 0.197256 O\n0.553275 0.674411 0.302744 O\n0.946725 0.674411 0.802744 O\n0.446725 0.325589 0.697256 O\n0.264762 0.085166 0.739943 O\n0.764762 0.914834 0.760057 O\n0.735238 0.914834 0.260057 O\n0.235238 0.085166 0.239943 O\n0.427164 0.623843 0.767701 O\n0.927164 0.376157 0.732299 O\n0.572836 0.376157 0.232299 O\n0.072836 0.623843 0.267701 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb",
"density": 3.339243289621235,
"density_atomic": 0.07016622599162353,
"volume": 627.0823231286906,
"volume_molar": 8.58267731361086,
"formula_full": "Rb4 Fe4 P8 O28",
"formula_reduced": "RbFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -331.17106156,
"energy_per_atom": -7.526615035454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.91106156,
"band_gap": 2.1417,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0028248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.088000Z",
"spacegroup": 14
},
{
"id": "mp-18774",
"created_at": "2022-09-04T14:40:28.966351Z",
"structure_string": "Na4 Fe4 P8 O28\n1.0\n8.040386 0.000000 0.000000\n0.000000 7.424021 0.000000\n0.000000 3.586104 9.003989\nNa Fe P O\n4 4 8 28\ndirect\n0.524223 0.712469 0.291182 Na\n0.024223 0.287531 0.208818 Na\n0.975777 0.712469 0.791182 Na\n0.475777 0.287531 0.708818 Na\n0.991408 0.741133 0.249857 Fe\n0.491408 0.258867 0.250143 Fe\n0.008592 0.258867 0.750143 Fe\n0.508592 0.741133 0.749857 Fe\n0.788464 0.327857 0.452834 P\n0.754911 0.927799 0.954466 P\n0.245089 0.072201 0.045534 P\n0.745089 0.927799 0.454466 P\n0.711536 0.327857 0.952834 P\n0.211536 0.672143 0.547166 P\n0.254911 0.072201 0.545534 P\n0.288464 0.672143 0.047166 P\n0.892456 0.364631 0.897018 O\n0.392456 0.635369 0.602982 O\n0.107544 0.635369 0.102982 O\n0.607544 0.364631 0.397018 O\n0.700325 0.308504 0.115030 O\n0.200325 0.691496 0.384970 O\n0.299675 0.691496 0.884970 O\n0.799675 0.308504 0.615030 O\n0.587235 0.467404 0.847992 O\n0.087235 0.532596 0.652008 O\n0.412765 0.532596 0.152008 O\n0.912765 0.467404 0.347992 O\n0.635929 0.818548 0.892435 O\n0.135929 0.181452 0.607565 O\n0.364071 0.181452 0.107565 O\n0.864071 0.818548 0.392435 O\n0.845901 0.124287 0.438449 O\n0.345901 0.875713 0.061551 O\n0.154099 0.875713 0.561551 O\n0.654099 0.124287 0.938449 O\n0.714178 0.814574 0.619605 O\n0.214178 0.185426 0.880395 O\n0.285822 0.185426 0.380395 O\n0.785822 0.814574 0.119605 O\n0.585449 0.988874 0.361485 O\n0.085449 0.011126 0.138515 O\n0.414551 0.011126 0.638515 O\n0.914551 0.988874 0.861485 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.123902540224571,
"density_atomic": 0.08186563415429474,
"volume": 537.4660619750629,
"volume_molar": 7.356127906674345,
"formula_full": "Na4 Fe4 P8 O28",
"formula_reduced": "NaFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -331.18363628,
"energy_per_atom": -7.526900824545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.92363628,
"band_gap": 2.1725000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.696000Z",
"spacegroup": 14
},
{
"id": "mp-1201367",
"created_at": "2022-09-04T14:46:53.151404Z",
"structure_string": "Na10 Sc2 C8 O28\n1.0\n7.464161 0.000000 0.000000\n0.000000 7.464161 0.000000\n0.000000 0.000000 11.558781\nNa Sc C O\n10 2 8 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.692552 0.803785 0.707919 Na\n0.192552 0.696215 0.792081 Na\n0.307448 0.196215 0.707919 Na\n0.807448 0.303785 0.792081 Na\n0.803785 0.307448 0.292081 Na\n0.696215 0.807448 0.207919 Na\n0.196215 0.692552 0.292081 Na\n0.303785 0.192552 0.207919 Na\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.786781 0.672763 0.421379 C\n0.286781 0.827237 0.078621 C\n0.213219 0.327237 0.421379 C\n0.713219 0.172763 0.078621 C\n0.672763 0.213219 0.578621 C\n0.827237 0.713219 0.921379 C\n0.327237 0.786781 0.578621 C\n0.172763 0.286781 0.921379 C\n0.671912 0.587348 0.354634 O\n0.171912 0.912652 0.145366 O\n0.328088 0.412652 0.354634 O\n0.828088 0.087348 0.145366 O\n0.587348 0.328088 0.645366 O\n0.912652 0.828088 0.854634 O\n0.412652 0.671912 0.645366 O\n0.087348 0.171912 0.854634 O\n0.753918 0.658080 0.532419 O\n0.253918 0.841920 0.967581 O\n0.246082 0.341920 0.532419 O\n0.746082 0.158080 0.967581 O\n0.658080 0.246082 0.467581 O\n0.841920 0.746082 0.032419 O\n0.341920 0.753918 0.467581 O\n0.158080 0.253918 0.032419 O\n0.914655 0.763836 0.378987 O\n0.414655 0.736164 0.121013 O\n0.085345 0.236164 0.378987 O\n0.585345 0.263836 0.121013 O\n0.763836 0.085345 0.621013 O\n0.736164 0.585345 0.878987 O\n0.236164 0.914655 0.621013 O\n0.263836 0.414655 0.878987 O\n0.000000 0.500000 0.660242 O\n0.500000 0.000000 0.839758 O\n0.500000 0.000000 0.339758 O\n0.000000 0.500000 0.160242 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Sc",
"C",
"O"
],
"chemical_system": "C-Na-O-Sc",
"density": 2.2275509104605824,
"density_atomic": 0.07453619266483577,
"volume": 643.9824504565169,
"volume_molar": 8.079485340872647,
"formula_full": "Na10 Sc2 C8 O28",
"formula_reduced": "Na5Sc(C2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -331.20227045,
"energy_per_atom": -6.900047301041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.96627045,
"band_gap": 0.4464,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9984614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.099000Z",
"spacegroup": 114
},
{
"id": "mp-1175183",
"created_at": "2022-09-04T14:48:07.541146Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9622032696613085,
"density_atomic": 0.11028328630532239,
"volume": 435.2427426501478,
"volume_molar": 5.460610543765928,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.20505622,
"energy_per_atom": -6.900105337916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.09705622,
"band_gap": 0.5065999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9958023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.062000Z",
"spacegroup": 2
},
{
"id": "mp-780238",
"created_at": "2022-09-04T14:46:13.478445Z",
"structure_string": "Na4 Bi20 O32\n1.0\n16.426526 0.000000 0.000000\n0.000000 7.910490 0.000000\n0.000000 7.089524 8.310940\nNa Bi O\n4 20 32\ndirect\n0.484115 0.863633 0.081013 Na\n0.954088 0.386285 0.354210 Na\n0.515885 0.863633 0.581013 Na\n0.045912 0.386285 0.854210 Na\n0.444298 0.509070 0.025261 Bi\n0.204291 0.609152 0.101593 Bi\n0.207887 0.147068 0.106949 Bi\n0.728647 0.678409 0.264241 Bi\n0.958220 0.038908 0.272466 Bi\n0.719251 0.208622 0.282243 Bi\n0.362991 0.772077 0.425224 Bi\n0.347729 0.320640 0.411041 Bi\n0.146218 0.545264 0.453669 Bi\n0.138156 0.081661 0.463277 Bi\n0.555702 0.509070 0.525261 Bi\n0.795709 0.609152 0.601593 Bi\n0.792113 0.147068 0.606949 Bi\n0.271353 0.678409 0.764241 Bi\n0.280749 0.208622 0.782243 Bi\n0.041780 0.038908 0.772466 Bi\n0.652271 0.320640 0.911041 Bi\n0.637009 0.772077 0.925224 Bi\n0.853782 0.545264 0.953669 Bi\n0.861844 0.081661 0.963277 Bi\n0.954259 0.390874 0.124563 O\n0.756795 0.558656 0.107858 O\n0.603516 0.433505 0.048436 O\n0.978100 0.036922 0.079098 O\n0.619737 0.803997 0.104980 O\n0.798967 0.211617 0.105681 O\n0.277337 0.624563 0.274052 O\n0.446085 0.472410 0.237927 O\n0.107085 0.431061 0.309306 O\n0.254834 0.275141 0.262212 O\n0.495699 0.824850 0.382144 O\n0.089013 0.025010 0.303683 O\n0.673527 0.697916 0.442686 O\n0.685992 0.333712 0.424657 O\n0.841449 0.470708 0.463710 O\n0.829213 0.111344 0.429413 O\n0.243205 0.558656 0.607858 O\n0.045741 0.390874 0.624563 O\n0.380263 0.803997 0.604980 O\n0.396484 0.433505 0.548436 O\n0.021900 0.036922 0.579098 O\n0.201033 0.211617 0.605681 O\n0.722663 0.624563 0.774052 O\n0.553915 0.472410 0.737927 O\n0.892915 0.431061 0.809306 O\n0.745166 0.275141 0.762212 O\n0.504301 0.824850 0.882144 O\n0.910987 0.025010 0.803683 O\n0.326473 0.697916 0.942686 O\n0.314008 0.333712 0.924657 O\n0.158551 0.470708 0.963710 O\n0.170787 0.111344 0.929413 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 7.355292773208839,
"density_atomic": 0.05185477673910082,
"volume": 1079.9390822132978,
"volume_molar": 11.613473509488735,
"formula_full": "Na4 Bi20 O32",
"formula_reduced": "NaBi5O8",
"formula_anonymous": "AB5C8",
"energy": -331.21127093,
"energy_per_atom": -5.914486980892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.22727093,
"band_gap": 2.3006999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.033000Z",
"spacegroup": 7
},
{
"id": "mp-675030",
"created_at": "2022-09-04T14:39:49.201529Z",
"structure_string": "Ti8 Ni8 O24\n1.0\n5.503347 0.000000 0.000000\n0.805117 8.987192 0.000000\n0.837108 3.260988 8.374307\nTi Ni O\n8 8 24\ndirect\n0.295571 0.828180 0.820730 Ti\n0.208626 0.422873 0.933443 Ti\n0.209136 0.937067 0.414836 Ti\n0.719609 0.427380 0.429814 Ti\n0.289394 0.567810 0.575431 Ti\n0.788114 0.071799 0.573273 Ti\n0.779432 0.586814 0.073460 Ti\n0.316172 0.071269 0.062602 Ti\n0.713451 0.925812 0.929350 Ni\n0.804510 0.823672 0.324377 Ni\n0.796614 0.326437 0.828999 Ni\n0.702499 0.673647 0.674301 Ni\n0.302867 0.324776 0.326100 Ni\n0.201908 0.177868 0.674438 Ni\n0.199378 0.674314 0.180287 Ni\n0.713699 0.178692 0.174087 Ni\n0.339002 0.786817 0.626413 O\n0.162526 0.629877 0.960956 O\n0.019728 0.964834 0.778552 O\n0.014033 0.526468 0.718036 O\n0.848786 0.885654 0.527994 O\n0.844258 0.278155 0.619100 O\n0.851028 0.767291 0.128244 O\n0.648159 0.716923 0.881292 O\n0.645653 0.126180 0.978689 O\n0.651409 0.614603 0.475943 O\n0.481173 0.474628 0.780776 O\n0.493047 0.972891 0.282498 O\n0.512624 0.023576 0.718117 O\n0.514640 0.525902 0.220860 O\n0.348617 0.384415 0.527030 O\n0.341726 0.881169 0.023268 O\n0.346713 0.286598 0.115754 O\n0.159774 0.220329 0.886095 O\n0.162536 0.719671 0.389725 O\n0.152914 0.116521 0.473112 O\n0.989300 0.470482 0.284785 O\n0.029386 0.028301 0.221135 O\n0.860416 0.392760 0.027898 O\n0.660572 0.217297 0.387954 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"O"
],
"chemical_system": "Ni-O-Ti",
"density": 4.957154613212025,
"density_atomic": 0.09657399478308752,
"volume": 414.1901770745118,
"volume_molar": 6.235778869380087,
"formula_full": "Ti8 Ni8 O24",
"formula_reduced": "TiNiO3",
"formula_anonymous": "ABC3",
"energy": -331.21203914,
"energy_per_atom": -8.2803009785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.39603914,
"band_gap": 2.3735,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.225000Z",
"spacegroup": 1
},
{
"id": "mp-761107",
"created_at": "2022-09-04T14:46:54.709700Z",
"structure_string": "W8 O8 F32\n1.0\n5.512128 0.000000 0.000000\n0.000000 9.346816 0.000000\n0.000000 0.000000 16.902710\nW O F\n8 8 32\ndirect\n0.151482 0.100461 0.126619 W\n0.468447 0.501111 0.150346 W\n0.468447 0.001111 0.349654 W\n0.151482 0.600461 0.373381 W\n0.848518 0.100461 0.626619 W\n0.531553 0.501111 0.650346 W\n0.531553 0.001111 0.849654 W\n0.848518 0.600461 0.873381 W\n0.029507 0.177672 0.043619 O\n0.574342 0.672537 0.138882 O\n0.574342 0.172537 0.361118 O\n0.029507 0.677672 0.456381 O\n0.970493 0.177672 0.543619 O\n0.425658 0.672537 0.638882 O\n0.425658 0.172537 0.861118 O\n0.970493 0.677672 0.956381 O\n0.564425 0.414529 0.055240 F\n0.467833 0.057709 0.090730 F\n0.148849 0.522517 0.111650 F\n0.055623 0.909462 0.115324 F\n0.308847 0.273530 0.172376 F\n0.728166 0.413603 0.203707 F\n0.905184 0.136834 0.200980 F\n0.323107 0.016487 0.242943 F\n0.323107 0.516487 0.257057 F\n0.905184 0.636834 0.299020 F\n0.728166 0.913603 0.296293 F\n0.308847 0.773530 0.327624 F\n0.055623 0.409462 0.384676 F\n0.148849 0.022517 0.388350 F\n0.467833 0.557709 0.409270 F\n0.564425 0.914529 0.444760 F\n0.435575 0.414529 0.555240 F\n0.532167 0.057709 0.590730 F\n0.851151 0.522517 0.611650 F\n0.944377 0.909462 0.615324 F\n0.691153 0.273530 0.672376 F\n0.271834 0.413603 0.703707 F\n0.094816 0.136834 0.700980 F\n0.676893 0.016487 0.742943 F\n0.676893 0.516487 0.757057 F\n0.094816 0.636834 0.799020 F\n0.271834 0.913603 0.796293 F\n0.691153 0.773530 0.827624 F\n0.944377 0.409462 0.884676 F\n0.851151 0.022517 0.888350 F\n0.532167 0.557709 0.909270 F\n0.435575 0.914529 0.944760 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 4.20771193518122,
"density_atomic": 0.0551190736077478,
"volume": 870.8419220103309,
"volume_molar": 10.925692987614907,
"formula_full": "W8 O8 F32",
"formula_reduced": "WOF4",
"formula_anonymous": "ABC4",
"energy": -331.22789955,
"energy_per_atom": -6.900581240625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.44389955,
"band_gap": 5.0012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.426000Z",
"spacegroup": 29
},
{
"id": "mp-1244890",
"created_at": "2022-09-04T14:44:59.687000Z",
"structure_string": "Zn50 S50\n1.0\n12.311392 0.849521 0.332694\n0.828394 15.298600 0.796408\n0.285984 0.781466 13.385105\nZn S\n50 50\ndirect\n0.446879 0.902803 0.836750 Zn\n0.448883 0.252349 0.101036 Zn\n0.669199 0.046606 0.937017 Zn\n0.668535 0.325693 0.935201 Zn\n0.059395 0.329773 0.300818 Zn\n0.759559 0.261263 0.569030 Zn\n0.631699 0.840544 0.601994 Zn\n0.902928 0.968620 0.101374 Zn\n0.315676 0.100303 0.598469 Zn\n0.594245 0.783132 0.883048 Zn\n0.616493 0.458160 0.549231 Zn\n0.655246 0.072163 0.190800 Zn\n0.608356 0.577344 0.022063 Zn\n0.976235 0.027931 0.904226 Zn\n0.235063 0.627238 0.934338 Zn\n0.599123 0.405567 0.289506 Zn\n0.118505 0.975702 0.419459 Zn\n0.102161 0.694875 0.211010 Zn\n0.936259 0.058581 0.378882 Zn\n0.190756 0.007736 0.706929 Zn\n0.895006 0.405089 0.898062 Zn\n0.749771 0.232065 0.756931 Zn\n0.798846 0.366402 0.321335 Zn\n0.628655 0.059694 0.474348 Zn\n0.285868 0.111800 0.937773 Zn\n0.241421 0.762950 0.640637 Zn\n0.916534 0.769334 0.725904 Zn\n0.534197 0.746104 0.146722 Zn\n0.842237 0.979269 0.617666 Zn\n0.495808 0.255034 0.802686 Zn\n0.303391 0.821243 0.306402 Zn\n0.974759 0.437092 0.520744 Zn\n0.083760 0.641071 0.506816 Zn\n0.314951 0.261332 0.334053 Zn\n0.194234 0.228104 0.161339 Zn\n0.446813 0.904712 0.430099 Zn\n0.668045 0.249649 0.324017 Zn\n0.538024 0.531029 0.797123 Zn\n0.178587 0.191731 0.699821 Zn\n0.356545 0.508541 0.560234 Zn\n0.485840 0.585409 0.281264 Zn\n0.413194 0.741182 0.819522 Zn\n0.238900 0.389580 0.562735 Zn\n0.978572 0.554167 0.334386 Zn\n0.932351 0.226065 0.668927 Zn\n0.165533 0.860488 0.947610 Zn\n0.995872 0.632022 0.028241 Zn\n0.783932 0.627872 0.828481 Zn\n0.168187 0.306255 0.907496 Zn\n0.994758 0.842657 0.578370 Zn\n0.625414 0.129651 0.795576 S\n0.079179 0.970713 0.039275 S\n0.407720 0.272426 0.475551 S\n0.837521 0.267641 0.906375 S\n0.065069 0.326846 0.648243 S\n0.133280 0.189799 0.018646 S\n0.306249 0.337351 0.174525 S\n0.668156 0.715000 0.029481 S\n0.826514 0.028642 0.234567 S\n0.714967 0.500466 0.886481 S\n0.514194 0.567047 0.634267 S\n0.450338 0.764115 0.640943 S\n0.543798 0.184356 0.247459 S\n0.439233 0.605358 0.917860 S\n0.220751 0.623667 0.608993 S\n0.761945 0.155902 0.448907 S\n0.404732 0.909468 0.624439 S\n0.315822 0.643064 0.207315 S\n0.221782 0.760280 0.818564 S\n0.716586 0.762842 0.739309 S\n0.131839 0.504052 0.989565 S\n0.604478 0.330249 0.671073 S\n0.032011 0.098736 0.756556 S\n0.156225 0.191180 0.330702 S\n0.345457 0.771632 0.147788 S\n0.279180 0.978410 0.864777 S\n0.491045 0.476048 0.416850 S\n0.922339 0.593440 0.496517 S\n0.492034 0.336120 0.945888 S\n0.798052 0.399941 0.488150 S\n0.073593 0.445216 0.869625 S\n0.947312 0.660320 0.860369 S\n0.581473 0.706859 0.311018 S\n0.921222 0.367218 0.196694 S\n0.138340 0.747167 0.360943 S\n0.109660 0.437744 0.388481 S\n0.550826 0.016826 0.072848 S\n0.825161 0.954650 0.949525 S\n0.305336 0.233579 0.806472 S\n0.448654 0.748035 0.405883 S\n0.539724 0.493033 0.152106 S\n0.530014 0.967542 0.683411 S\n0.295452 0.965530 0.340120 S\n0.405383 0.105458 0.070679 S\n0.632977 0.915275 0.442290 S\n0.133380 0.726222 0.040894 S\n0.159000 0.909437 0.593721 S\n0.016759 0.851505 0.396279 S\n0.473327 0.146818 0.538771 S\n0.933873 0.644471 0.195899 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2334153750489234,
"density_atomic": 0.039953387633260035,
"volume": 2502.9166717455746,
"volume_molar": 15.072916507802566,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.23095126,
"energy_per_atom": -3.3123095125999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.08095126,
"band_gap": 0.8751000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.116000Z",
"spacegroup": 1
},
{
"id": "mp-1223985",
"created_at": "2022-09-04T14:42:42.537409Z",
"structure_string": "K2 Al1 Mo3 P8 O28\n1.0\n-2.998785 -7.066177 0.304791\n4.925778 0.012541 7.930138\n-4.902652 0.015158 8.423147\nK Al Mo P O\n2 1 3 8 28\ndirect\n0.000000 0.250000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.500000 0.750000 0.750000 Al\n0.999335 0.999347 0.002445 Mo\n0.000665 0.500653 0.497555 Mo\n0.500000 0.250000 0.250000 Mo\n0.242431 0.210853 0.593594 P\n0.246443 0.713201 0.084516 P\n0.757569 0.289147 0.906406 P\n0.753557 0.786799 0.415484 P\n0.616627 0.679951 0.063078 P\n0.614907 0.166041 0.578235 P\n0.383373 0.820049 0.436922 P\n0.385093 0.333959 0.921765 P\n0.103379 0.051747 0.758385 O\n0.106723 0.553906 0.251413 O\n0.896621 0.448253 0.741615 O\n0.893277 0.946094 0.248587 O\n0.795085 0.772883 0.067439 O\n0.792175 0.268116 0.576102 O\n0.204915 0.727117 0.432561 O\n0.207825 0.231884 0.923898 O\n0.348622 0.301835 0.099807 O\n0.359701 0.798253 0.606607 O\n0.651378 0.198165 0.400193 O\n0.640299 0.701747 0.893393 O\n0.449923 0.246577 0.608313 O\n0.450152 0.752505 0.105771 O\n0.550077 0.253423 0.891687 O\n0.549848 0.747495 0.394229 O\n0.196159 0.374266 0.554592 O\n0.194202 0.873313 0.052228 O\n0.803841 0.125734 0.945408 O\n0.805798 0.626687 0.447772 O\n0.255922 0.169772 0.456068 O\n0.272020 0.677491 0.943913 O\n0.744078 0.330228 0.043932 O\n0.727980 0.822509 0.556087 O\n0.549185 0.489854 0.205108 O\n0.549222 0.976542 0.707401 O\n0.450815 0.010146 0.294892 O\n0.450778 0.523458 0.792599 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"K",
"Al",
"Mo",
"P",
"O"
],
"chemical_system": "Al-K-Mo-O-P",
"density": 3.1830700473704314,
"density_atomic": 0.0739451460067555,
"volume": 567.9886005791773,
"volume_molar": 8.144065006579103,
"formula_full": "K2 Al1 Mo3 P8 O28",
"formula_reduced": "K2AlMo3(P2O7)4",
"formula_anonymous": "AB2C3D8E28",
"energy": -331.25394128,
"energy_per_atom": -7.886998601904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.41194128,
"band_gap": 0.1513,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0001665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.315000Z",
"spacegroup": 2
}
]
}