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=formula_full&page=10202",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10200",
"results": [
{
"id": "mp-541331",
"created_at": "2022-09-04T14:40:25.719042Z",
"structure_string": "Sr4 Pr2 Ga2 Cu4 O14\n1.0\n-2.739893 2.804020 11.660605\n2.739893 -2.804020 11.660605\n2.739893 2.804020 -11.660605\nSr Pr Ga Cu O\n4 2 2 4 14\ndirect\n0.172441 0.650937 0.517475 Sr\n0.827559 0.345034 0.478496 Sr\n0.633462 0.150937 0.478496 Sr\n0.366538 0.845034 0.517475 Sr\n0.000000 0.500810 0.500810 Pr\n0.500000 0.000810 0.500810 Pr\n0.179172 0.214870 0.894043 Ga\n0.820828 0.714870 0.035698 Ga\n0.074691 0.077601 0.999999 Cu\n0.925309 0.925307 0.002910 Cu\n0.577603 0.577601 0.002910 Cu\n0.422397 0.425307 0.999999 Cu\n0.871233 0.366899 0.738132 O\n0.128767 0.866899 0.495666 O\n0.818144 0.320064 0.000226 O\n0.181856 0.182082 0.501920 O\n0.819839 0.820064 0.501920 O\n0.180161 0.682082 0.000226 O\n0.314460 0.816473 0.999206 O\n0.685540 0.684747 0.502013 O\n0.317266 0.316473 0.502013 O\n0.682734 0.184747 0.999206 O\n0.629369 0.708696 0.982644 O\n0.370631 0.353276 0.079327 O\n0.226052 0.208696 0.079327 O\n0.773948 0.853276 0.982644 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-O-Pr-Sr",
"density": 5.792078677470541,
"density_atomic": 0.072556706819484,
"volume": 358.34040903601345,
"volume_molar": 8.299909166195574,
"formula_full": "Sr4 Pr2 Ga2 Cu4 O14",
"formula_reduced": "Sr2PrGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -171.91712436,
"energy_per_atom": -6.6121970907692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.29912436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.231000Z",
"spacegroup": 46
},
{
"id": "mp-1218718",
"created_at": "2022-09-04T14:46:41.406217Z",
"structure_string": "Sr4 Pr2 Ga2 O10\n1.0\n-6.857386 0.011221 0.000000\n-0.011221 6.857386 0.000000\n-3.434303 3.434303 -5.701201\nSr Pr Ga O\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Sr\n0.750000 0.750000 0.500000 Sr\n0.825549 0.674451 0.000000 Sr\n0.174451 0.325549 0.000000 Sr\n0.678890 0.178890 0.000000 Pr\n0.321110 0.821110 0.000000 Pr\n0.752297 0.252297 0.495406 Ga\n0.247703 0.747703 0.504594 Ga\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.217158 0.998564 0.284278 O\n0.498564 0.717158 0.284278 O\n0.003920 0.503920 0.289723 O\n0.706356 0.206356 0.289723 O\n0.782842 0.001436 0.715722 O\n0.501436 0.282842 0.715722 O\n0.996080 0.496080 0.710277 O\n0.293644 0.793644 0.710277 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr-Sr",
"density": 5.771108832851694,
"density_atomic": 0.06714135821676036,
"volume": 268.0910913641109,
"volume_molar": 8.96934604831498,
"formula_full": "Sr4 Pr2 Ga2 O10",
"formula_reduced": "Sr2PrGaO5",
"formula_anonymous": "ABC2D5",
"energy": -127.12736422,
"energy_per_atom": -7.062631345555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.25736422,
"band_gap": 3.4958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.060000Z",
"spacegroup": 69
},
{
"id": "mp-1218779",
"created_at": "2022-09-04T14:42:01.989206Z",
"structure_string": "Sr4 Pr2 Mn6 O18\n1.0\n2.729970 4.819816 0.000000\n-2.729970 4.819816 0.000000\n0.000000 0.335731 13.500238\nSr Pr Mn O\n4 2 6 18\ndirect\n0.831362 0.834773 0.917201 Sr\n0.165227 0.168638 0.582799 Sr\n0.834773 0.831362 0.417201 Sr\n0.168638 0.165227 0.082799 Sr\n0.504645 0.495355 0.250000 Pr\n0.495355 0.504645 0.750000 Pr\n0.832826 0.833240 0.666037 Mn\n0.167174 0.166760 0.333963 Mn\n0.500000 0.500000 0.000000 Mn\n0.166760 0.167174 0.833963 Mn\n0.500000 0.500000 0.500000 Mn\n0.833240 0.832826 0.166037 Mn\n0.199336 0.612455 0.100402 O\n0.522860 0.936810 0.761577 O\n0.855969 0.285003 0.427531 O\n0.800664 0.387545 0.899598 O\n0.144031 0.714997 0.572469 O\n0.477140 0.063190 0.238423 O\n0.612455 0.199336 0.600402 O\n0.936810 0.522860 0.261577 O\n0.285003 0.855969 0.927531 O\n0.714997 0.144031 0.072469 O\n0.063190 0.477140 0.738423 O\n0.387545 0.800664 0.399598 O\n0.336939 0.336209 0.911499 O\n0.663791 0.663061 0.588501 O\n0.007047 0.992953 0.250000 O\n0.992953 0.007047 0.750000 O\n0.336209 0.336939 0.411499 O\n0.663061 0.663791 0.088501 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 5.842100832619283,
"density_atomic": 0.08444258128582363,
"volume": 355.2709964947087,
"volume_molar": 7.131639829455341,
"formula_full": "Sr4 Pr2 Mn6 O18",
"formula_reduced": "Sr2PrMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -239.79513405,
"energy_per_atom": -7.993171135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.42113405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.251000Z",
"spacegroup": 15
},
{
"id": "mp-19975",
"created_at": "2022-09-04T14:47:12.027796Z",
"structure_string": "Sr4 Pr2 O8\n1.0\n3.734720 0.000000 0.000000\n0.000000 6.281526 0.000000\n0.000000 0.000000 10.387937\nSr Pr O\n4 2 8\ndirect\n0.500000 0.063976 0.322958 Sr\n0.500000 0.936024 0.677042 Sr\n0.500000 0.436024 0.822958 Sr\n0.500000 0.563976 0.177042 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.152158 0.794232 O\n0.000000 0.847842 0.205768 O\n0.000000 0.652158 0.705768 O\n0.000000 0.347842 0.294232 O\n0.500000 0.263479 0.543916 O\n0.500000 0.736521 0.456084 O\n0.500000 0.236521 0.043916 O\n0.500000 0.763479 0.956084 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Pr",
"O"
],
"chemical_system": "O-Pr-Sr",
"density": 5.180553287002321,
"density_atomic": 0.057448080132141637,
"volume": 243.69830928722607,
"volume_molar": 10.482753725012076,
"formula_full": "Sr4 Pr2 O8",
"formula_reduced": "Sr2PrO4",
"formula_anonymous": "AB2C4",
"energy": -98.8367287,
"energy_per_atom": -7.0597663357142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.3407287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.743000Z",
"spacegroup": 55
},
{
"id": "mp-17660",
"created_at": "2022-09-04T14:47:57.612176Z",
"structure_string": "Sr4 Pr4 Cu4 Se12\n1.0\n4.181160 0.000000 0.000000\n0.000000 11.104253 0.000000\n0.000000 0.000000 13.642817\nSr Pr Cu Se\n4 4 4 12\ndirect\n0.750000 0.215475 0.500148 Sr\n0.250000 0.784525 0.499852 Sr\n0.750000 0.715475 0.999852 Sr\n0.250000 0.284525 0.000148 Sr\n0.750000 0.481017 0.262818 Pr\n0.250000 0.518983 0.737182 Pr\n0.750000 0.981017 0.237182 Pr\n0.250000 0.018983 0.762818 Pr\n0.250000 0.233842 0.276643 Cu\n0.750000 0.766158 0.723357 Cu\n0.250000 0.733842 0.223357 Cu\n0.750000 0.266158 0.776643 Cu\n0.750000 0.102836 0.899211 Se\n0.250000 0.897164 0.100789 Se\n0.750000 0.602836 0.600789 Se\n0.250000 0.397164 0.399211 Se\n0.250000 0.052261 0.384135 Se\n0.750000 0.947739 0.615865 Se\n0.250000 0.552261 0.115865 Se\n0.750000 0.447739 0.884135 Se\n0.750000 0.237429 0.170147 Se\n0.250000 0.762571 0.829853 Se\n0.750000 0.737429 0.329853 Se\n0.250000 0.262571 0.670147 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Cu",
"Se"
],
"chemical_system": "Cu-Pr-Se-Sr",
"density": 5.546723513248103,
"density_atomic": 0.03788969006844954,
"volume": 633.417691109187,
"volume_molar": 15.89387706555719,
"formula_full": "Sr4 Pr4 Cu4 Se12",
"formula_reduced": "SrPrCuSe3",
"formula_anonymous": "ABCD3",
"energy": -126.69355323000002,
"energy_per_atom": -5.278898051250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.02955323,
"band_gap": 1.0231,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.167000Z",
"spacegroup": 62
},
{
"id": "mp-1519406",
"created_at": "2022-09-04T14:46:51.990427Z",
"structure_string": "Sr4 Pr4 Eu4 Nb4 O24\n1.0\n8.543427 0.000000 0.000000\n0.000000 8.553094 0.000000\n0.000000 0.000000 8.555928\nSr Pr Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.500000 -0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.978674 0.200756 0.288738 O\n0.021326 0.799244 0.288738 O\n0.021326 0.200756 0.711262 O\n0.978674 0.799244 0.711262 O\n0.288421 0.978906 0.200776 O\n0.288421 0.021094 0.799224 O\n0.711579 0.021094 0.200776 O\n0.711579 0.978906 0.799224 O\n0.198925 0.290232 0.978774 O\n0.801075 0.290232 0.021226 O\n0.198925 0.709768 0.021226 O\n0.801075 0.709768 0.978774 O\n0.521326 0.299244 0.211262 O\n0.478674 0.700756 0.211262 O\n0.478674 0.299244 0.788738 O\n0.521326 0.700756 0.788738 O\n0.211579 0.521094 0.299224 O\n0.211579 0.478906 0.700776 O\n0.788421 0.478906 0.299224 O\n0.788421 0.521094 0.700776 O\n0.301075 0.209768 0.521226 O\n0.698925 0.209768 0.478774 O\n0.301075 0.790232 0.478774 O\n0.698925 0.790232 0.521226 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Pr-Sr",
"density": 6.0492261938716405,
"density_atomic": 0.0639790094911242,
"volume": 625.2050526907453,
"volume_molar": 9.412682077917212,
"formula_full": "Sr4 Pr4 Eu4 Nb4 O24",
"formula_reduced": "SrPrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -358.70622557,
"energy_per_atom": -8.967655639250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.21822557,
"band_gap": 0.1548999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0397268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.073000Z",
"spacegroup": 48
},
{
"id": "mp-1521604",
"created_at": "2022-09-04T14:40:00.899268Z",
"structure_string": "Sr4 Pr4 Eu4 Sb4 O24\n1.0\n8.528504 0.000000 0.000000\n0.000000 8.523015 0.000000\n0.000000 0.000000 8.529181\nSr Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.020563 0.203295 0.287529 O\n0.979437 0.796705 0.287529 O\n0.979437 0.203295 0.712471 O\n0.020563 0.796705 0.712471 O\n0.286665 0.020193 0.204886 O\n0.286665 0.979807 0.795114 O\n0.713335 0.979807 0.204886 O\n0.713335 0.020193 0.795114 O\n0.204773 0.286284 0.020241 O\n0.795227 0.286284 0.979759 O\n0.204773 0.713716 0.979759 O\n0.795227 0.713716 0.020241 O\n0.479437 0.296705 0.212471 O\n0.520563 0.703295 0.212471 O\n0.520563 0.296705 0.787529 O\n0.479437 0.703295 0.787529 O\n0.213335 0.479807 0.295114 O\n0.213335 0.520193 0.704886 O\n0.786665 0.520193 0.295114 O\n0.786665 0.479807 0.704886 O\n0.295227 0.213716 0.479759 O\n0.704773 0.213716 0.520241 O\n0.295227 0.786284 0.520241 O\n0.704773 0.786284 0.479759 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Pr-Sb-Sr",
"density": 6.409393556852053,
"density_atomic": 0.06451883996770047,
"volume": 619.9739490050482,
"volume_molar": 9.333925971103655,
"formula_full": "Sr4 Pr4 Eu4 Sb4 O24",
"formula_reduced": "SrPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -320.29607809,
"energy_per_atom": -8.00740195225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.80807809,
"band_gap": 0.0053999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9991711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.839000Z",
"spacegroup": 48
},
{
"id": "mp-1218169",
"created_at": "2022-09-04T14:48:12.728005Z",
"structure_string": "Sr4 Pr4 In4 O16\n1.0\n5.955002 0.000000 0.000000\n0.000000 6.023440 0.000000\n0.000000 0.000000 12.464945\nSr Pr In O\n4 4 4 16\ndirect\n0.992397 0.535918 0.647491 Sr\n0.507603 0.464082 0.147491 Sr\n0.492397 0.964082 0.352509 Sr\n0.007603 0.035918 0.852509 Sr\n0.014460 0.443305 0.352097 Pr\n0.485540 0.556695 0.852097 Pr\n0.514460 0.056695 0.647903 Pr\n0.985540 0.943305 0.147903 Pr\n0.996285 0.492938 0.999171 In\n0.503715 0.507062 0.499171 In\n0.496285 0.007062 0.000829 In\n0.003715 0.992938 0.500829 In\n0.222907 0.279832 0.530201 O\n0.277093 0.720168 0.030201 O\n0.722907 0.220168 0.469799 O\n0.777093 0.779832 0.969799 O\n0.804725 0.702154 0.459296 O\n0.695275 0.297846 0.959296 O\n0.304725 0.797846 0.540704 O\n0.195275 0.202154 0.040704 O\n0.109779 0.456572 0.831246 O\n0.390221 0.543428 0.331246 O\n0.609779 0.043428 0.168754 O\n0.890221 0.956572 0.668754 O\n0.919035 0.550319 0.178220 O\n0.580965 0.449681 0.678220 O\n0.419035 0.949681 0.821780 O\n0.080965 0.050319 0.321780 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"In",
"O"
],
"chemical_system": "In-O-Pr-Sr",
"density": 6.051356597089822,
"density_atomic": 0.0626240519769413,
"volume": 447.1125568545107,
"volume_molar": 9.616338403362024,
"formula_full": "Sr4 Pr4 In4 O16",
"formula_reduced": "SrPrInO4",
"formula_anonymous": "ABCD4",
"energy": -197.70212456,
"energy_per_atom": -7.060790162857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.71012456,
"band_gap": 3.2238,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.517000Z",
"spacegroup": 19
},
{
"id": "mp-697818",
"created_at": "2022-09-04T14:41:58.714334Z",
"structure_string": "Sr4 Pr4 Mn2 Cu2 O16\n1.0\n1.904219 6.781566 0.000000\n-1.904219 6.781566 0.000000\n0.000000 4.793925 15.448091\nSr Pr Mn Cu O\n4 4 2 2 16\ndirect\n0.364956 0.364956 0.259119 Sr\n0.640879 0.640879 0.208121 Sr\n0.359121 0.359121 0.791879 Sr\n0.635044 0.635044 0.740881 Sr\n0.826427 0.826427 0.552414 Pr\n0.641620 0.641620 0.968515 Pr\n0.173573 0.173573 0.447586 Pr\n0.358380 0.358380 0.031485 Pr\n0.002347 0.002347 0.638594 Mn\n0.997653 0.997653 0.361406 Mn\n0.000822 0.000822 0.881719 Cu\n0.999178 0.999178 0.118281 Cu\n0.165729 0.165729 0.854725 O\n0.224538 0.224538 0.581044 O\n0.165798 0.165798 0.306841 O\n0.173193 0.173193 0.067160 O\n0.499301 0.499301 0.888698 O\n0.529415 0.529415 0.631629 O\n0.470585 0.470585 0.368371 O\n0.500699 0.500699 0.111302 O\n0.834202 0.834202 0.693159 O\n0.775462 0.775462 0.418956 O\n0.834271 0.834271 0.145275 O\n0.826807 0.826807 0.932840 O\n0.010598 0.010598 0.757043 O\n0.000000 0.000000 0.500000 O\n0.989402 0.989402 0.242957 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Pr-Sr",
"density": 5.85615844442017,
"density_atomic": 0.07017886331123598,
"volume": 398.9805288783733,
"volume_molar": 8.581131805017176,
"formula_full": "Sr4 Pr4 Mn2 Cu2 O16",
"formula_reduced": "Sr2Pr2MnCuO8",
"formula_anonymous": "ABC2D2E8",
"energy": -206.47652076,
"energy_per_atom": -7.374161455714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.14852076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.838744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.347000Z",
"spacegroup": 12
},
{
"id": "mp-20464",
"created_at": "2022-09-04T14:39:13.904471Z",
"structure_string": "Sr4 Pr4 O12\n1.0\n6.179822 0.000000 0.000000\n0.000000 6.393694 0.000000\n0.000000 0.000000 8.887466\nSr Pr O\n4 4 12\ndirect\n0.977429 0.053235 0.250000 Sr\n0.477429 0.446765 0.750000 Sr\n0.522571 0.553235 0.250000 Sr\n0.022571 0.946765 0.750000 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.703039 0.295774 0.427994 O\n0.203039 0.204226 0.572006 O\n0.796961 0.795774 0.072006 O\n0.296961 0.704226 0.927994 O\n0.296961 0.704226 0.572006 O\n0.796961 0.795774 0.427994 O\n0.203039 0.204226 0.927994 O\n0.703039 0.295774 0.072006 O\n0.131195 0.436240 0.250000 O\n0.631195 0.063760 0.750000 O\n0.368805 0.936240 0.250000 O\n0.868805 0.563760 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Pr",
"O"
],
"chemical_system": "O-Pr-Sr",
"density": 5.230450051142066,
"density_atomic": 0.05695399988285351,
"volume": 351.1605864581457,
"volume_molar": 10.573692405075516,
"formula_full": "Sr4 Pr4 O12",
"formula_reduced": "SrPrO3",
"formula_anonymous": "ABC3",
"energy": -145.24759241,
"energy_per_atom": -7.262379620500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.00359241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.768000Z",
"spacegroup": 62
},
{
"id": "mp-29605",
"created_at": "2022-09-04T14:44:22.348775Z",
"structure_string": "Sr4 Pr8 O16\n1.0\n3.617360 0.000000 0.000000\n0.000000 10.423667 0.000000\n0.000000 0.000000 12.469500\nSr Pr O\n4 8 16\ndirect\n0.250000 0.251820 0.145711 Sr\n0.750000 0.748180 0.854289 Sr\n0.750000 0.248180 0.645711 Sr\n0.250000 0.751820 0.354289 Sr\n0.250000 0.428735 0.884265 Pr\n0.750000 0.571265 0.115735 Pr\n0.750000 0.071265 0.384265 Pr\n0.250000 0.928735 0.615735 Pr\n0.250000 0.911616 0.110369 Pr\n0.750000 0.088384 0.889631 Pr\n0.750000 0.588384 0.610369 Pr\n0.250000 0.411616 0.389631 Pr\n0.250000 0.429446 0.582661 O\n0.750000 0.570554 0.417339 O\n0.750000 0.070554 0.082661 O\n0.250000 0.929446 0.917339 O\n0.250000 0.496171 0.212673 O\n0.750000 0.503829 0.787327 O\n0.750000 0.003829 0.712673 O\n0.250000 0.996171 0.287327 O\n0.250000 0.136864 0.516218 O\n0.750000 0.863136 0.483782 O\n0.750000 0.363136 0.016218 O\n0.250000 0.636864 0.983782 O\n0.250000 0.718320 0.686771 O\n0.750000 0.281680 0.313229 O\n0.750000 0.781680 0.186771 O\n0.250000 0.218320 0.813229 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Pr",
"O"
],
"chemical_system": "O-Pr-Sr",
"density": 6.123076172662487,
"density_atomic": 0.059552052061813736,
"volume": 470.1769129791969,
"volume_molar": 10.112398400224981,
"formula_full": "Sr4 Pr8 O16",
"formula_reduced": "SrPr2O4",
"formula_anonymous": "AB2C4",
"energy": -222.19695108,
"energy_per_atom": -7.935605395714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.20495108,
"band_gap": 3.3444000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.316000Z",
"spacegroup": 62
},
{
"id": "mp-531197",
"created_at": "2022-09-04T14:47:28.464400Z",
"structure_string": "Sr4 Re12 O36\n1.0\n9.303502 0.000000 0.000000\n0.000000 9.333919 0.000000\n0.000000 0.000000 9.371324\nSr Re O\n4 12 36\ndirect\n0.176574 0.820647 0.821674 Sr\n0.676574 0.679353 0.321674 Sr\n0.176574 0.179353 0.178326 Sr\n0.676574 0.320647 0.678326 Sr\n0.863164 0.000000 0.500000 Re\n0.502280 0.005232 0.360263 Re\n0.502403 0.862414 0.001313 Re\n0.002403 0.637586 0.501313 Re\n0.363164 0.500000 0.000000 Re\n0.002280 0.505232 0.139737 Re\n0.002280 0.494768 0.860263 Re\n0.639217 0.500000 0.000000 Re\n0.002403 0.362414 0.498687 Re\n0.502403 0.137586 0.998687 Re\n0.502280 0.994768 0.639737 Re\n0.139217 0.000000 0.500000 Re\n0.661367 0.000000 0.000000 O\n0.493840 0.862438 0.797454 O\n0.295786 0.994429 0.639363 O\n0.507382 0.838385 0.495282 O\n0.001803 0.995384 0.663203 O\n0.295786 0.005571 0.360637 O\n0.502193 0.862247 0.206230 O\n0.137758 0.796273 0.504592 O\n0.637758 0.703727 0.004592 O\n0.161367 0.500000 0.500000 O\n0.860138 0.794589 0.496217 O\n0.360138 0.705411 0.996217 O\n0.993840 0.637562 0.297454 O\n0.205385 0.497728 0.137758 O\n0.501803 0.495384 0.836797 O\n0.831569 0.500000 0.500000 O\n0.007382 0.661615 0.995282 O\n0.002193 0.362247 0.293770 O\n0.205385 0.502272 0.862242 O\n0.795786 0.505571 0.139363 O\n0.002193 0.637753 0.706230 O\n0.007382 0.338385 0.004718 O\n0.501803 0.504616 0.163203 O\n0.795786 0.494429 0.860637 O\n0.993840 0.362438 0.702546 O\n0.637758 0.296273 0.995408 O\n0.137758 0.203727 0.495408 O\n0.360138 0.294589 0.003783 O\n0.860138 0.205411 0.503783 O\n0.502193 0.137753 0.793770 O\n0.705385 0.002272 0.637758 O\n0.331569 0.000000 0.000000 O\n0.001803 0.004616 0.336797 O\n0.507382 0.161615 0.504718 O\n0.705385 0.997728 0.362242 O\n0.493840 0.137562 0.202546 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sr",
"Re",
"O"
],
"chemical_system": "O-Re-Sr",
"density": 6.44991874002859,
"density_atomic": 0.06389868302993212,
"volume": 813.7882900597747,
"volume_molar": 9.424514676114754,
"formula_full": "Sr4 Re12 O36",
"formula_reduced": "Sr(ReO3)3",
"formula_anonymous": "AB3C9",
"energy": -451.1317603300001,
"energy_per_atom": -8.675610775576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.39976033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4967201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.573000Z",
"spacegroup": 34
}
]
}