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=id&page=10269",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10267",
"results": [
{
"id": "mp-754781",
"created_at": "2022-09-04T14:39:43.472909Z",
"structure_string": "Ga6 N2 O6\n1.0\n5.195583 -2.956950 0.000000\n5.195583 2.956950 0.000000\n3.512701 0.000000 4.837207\nGa N O\n6 2 6\ndirect\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.137169 0.137169 0.137169 Ga\n0.500000 0.500000 0.000000 Ga\n0.862831 0.862831 0.862831 Ga\n0.000000 0.500000 0.500000 Ga\n0.732707 0.732707 0.732707 N\n0.267293 0.267293 0.267293 N\n0.740445 0.740445 0.260747 O\n0.740445 0.260747 0.740445 O\n0.260747 0.740445 0.740445 O\n0.739253 0.259555 0.259555 O\n0.259555 0.259555 0.739253 O\n0.259555 0.739253 0.259555 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 6.059322164453113,
"density_atomic": 0.09419440328879106,
"volume": 148.6287880297658,
"volume_molar": 6.393310589310377,
"formula_full": "Ga6 N2 O6",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy": -89.17596044999999,
"energy_per_atom": -6.369711460714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33196045,
"band_gap": 1.6791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.087000Z",
"spacegroup": 166
},
{
"id": "mp-754782",
"created_at": "2022-09-04T14:46:54.497819Z",
"structure_string": "Na4 Cd2 O6\n1.0\n5.029114 2.910386 0.000000\n-5.029114 2.910386 0.000000\n0.000000 1.960849 5.468051\nNa Cd O\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Na\n0.838212 0.161788 0.000000 Na\n0.161788 0.838212 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.666140 0.333860 0.500000 Cd\n0.333860 0.666140 0.500000 Cd\n0.566996 0.923826 0.726683 O\n0.433004 0.076174 0.273317 O\n0.722234 0.722234 0.269201 O\n0.923826 0.566996 0.726683 O\n0.076174 0.433004 0.273317 O\n0.277766 0.277766 0.730799 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O",
"density": 4.282136082311186,
"density_atomic": 0.07496812015031841,
"volume": 160.06803926707548,
"volume_molar": 8.0329355303628,
"formula_full": "Na4 Cd2 O6",
"formula_reduced": "Na2CdO3",
"formula_anonymous": "AB2C3",
"energy": -51.97560108,
"energy_per_atom": -4.33130009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.85360108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.323000Z",
"spacegroup": 12
},
{
"id": "mp-754783",
"created_at": "2022-09-04T14:43:08.878914Z",
"structure_string": "Li3 Mn1 V4 O12\n1.0\n4.618472 5.208002 0.000000\n-4.618472 5.208002 0.000000\n0.000000 2.130543 5.437627\nLi Mn V O\n3 1 4 12\ndirect\n0.900237 0.099763 0.500000 Li\n0.754928 0.245072 0.000000 Li\n0.237616 0.762384 0.500000 Li\n0.085411 0.914589 0.000000 Mn\n0.798644 0.607079 0.521476 V\n0.609905 0.802745 0.021902 V\n0.392921 0.201356 0.478524 V\n0.197255 0.390095 0.978098 V\n0.984129 0.777647 0.396149 O\n0.896933 0.371028 0.580862 O\n0.790728 0.979889 0.913213 O\n0.643033 0.637678 0.312903 O\n0.628972 0.103067 0.419138 O\n0.646872 0.642818 0.809092 O\n0.362322 0.356967 0.687097 O\n0.367353 0.896905 0.087855 O\n0.357182 0.353128 0.190908 O\n0.222353 0.015871 0.603851 O\n0.103095 0.632647 0.912145 O\n0.020111 0.209272 0.086787 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 2.9932308097548006,
"density_atomic": 0.07645768236856065,
"volume": 261.58260858066484,
"volume_molar": 7.876436446203738,
"formula_full": "Li3 Mn1 V4 O12",
"formula_reduced": "Li3MnV4O12",
"formula_anonymous": "AB3C4D12",
"energy": -157.81229792,
"energy_per_atom": -7.890614896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.10029792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.484000Z",
"spacegroup": 5
},
{
"id": "mp-754784",
"created_at": "2022-09-04T14:48:28.243753Z",
"structure_string": "Li4 Mn6 Co2 O16\n1.0\n2.918646 -5.055243 0.000000\n2.918646 5.055243 0.000000\n0.000000 0.000000 9.649648\nLi Mn Co O\n4 6 2 16\ndirect\n0.333333 0.666667 0.886196 Li\n0.000000 0.000000 0.998136 Li\n0.000000 0.000000 0.498136 Li\n0.666667 0.333333 0.386196 Li\n0.168817 0.831183 0.215231 Mn\n0.168817 0.337634 0.215231 Mn\n0.662366 0.831183 0.215231 Mn\n0.337634 0.168817 0.715231 Mn\n0.831183 0.662366 0.715231 Mn\n0.831183 0.168817 0.715231 Mn\n0.333333 0.666667 0.493514 Co\n0.666667 0.333333 0.993514 Co\n0.158890 0.841110 0.606413 O\n0.035196 0.517598 0.330217 O\n0.333333 0.666667 0.108960 O\n0.000000 0.000000 0.311511 O\n0.000000 0.000000 0.811511 O\n0.158890 0.317781 0.606413 O\n0.482402 0.964804 0.330217 O\n0.482402 0.517598 0.330217 O\n0.317781 0.158890 0.106413 O\n0.682219 0.841110 0.606413 O\n0.517598 0.482402 0.830217 O\n0.517598 0.035196 0.830217 O\n0.666667 0.333333 0.608960 O\n0.841110 0.682219 0.106413 O\n0.964804 0.482402 0.830217 O\n0.841110 0.158890 0.106413 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.264317098076396,
"density_atomic": 0.09833159975965368,
"volume": 284.75078274368366,
"volume_molar": 6.124318911438007,
"formula_full": "Li4 Mn6 Co2 O16",
"formula_reduced": "Li2Mn3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -209.61416691,
"energy_per_atom": -7.486220246785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.33816691,
"band_gap": 0.2621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0092174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.567000Z",
"spacegroup": 186
},
{
"id": "mp-754785",
"created_at": "2022-09-04T14:47:23.183859Z",
"structure_string": "Co6 O5 F7\n1.0\n4.628628 0.000000 0.000000\n0.312054 5.520078 0.000000\n0.258548 0.463390 7.635932\nCo O F\n6 5 7\ndirect\n0.535543 0.520811 0.012568 Co\n0.467767 0.177830 0.345858 Co\n0.518308 0.830494 0.649043 Co\n0.003282 0.338580 0.672798 Co\n0.987454 0.660585 0.327444 Co\n0.993055 0.986971 0.000678 Co\n0.807172 0.689150 0.111011 O\n0.710299 0.543423 0.757761 O\n0.691795 0.866201 0.431907 O\n0.303789 0.125535 0.574237 O\n0.289926 0.462483 0.234601 O\n0.805369 0.374168 0.426749 F\n0.799642 0.043212 0.770616 F\n0.688001 0.196540 0.108956 F\n0.315648 0.801657 0.881632 F\n0.191782 0.944973 0.236382 F\n0.204976 0.303685 0.906990 F\n0.186191 0.633704 0.550770 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.822304381894209,
"density_atomic": 0.0922598958935319,
"volume": 195.1010222336695,
"volume_molar": 6.527365657283597,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.18433125,
"energy_per_atom": -6.176907291666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.68733125,
"band_gap": 0.167,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9998964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.158000Z",
"spacegroup": 1
},
{
"id": "mp-754786",
"created_at": "2022-09-04T14:45:11.147141Z",
"structure_string": "Fe10 O15 F5\n1.0\n3.195502 -3.447055 0.000000\n3.195502 3.447055 0.000000\n0.000000 0.000000 15.047972\nFe O F\n10 15 5\ndirect\n0.999474 0.000526 0.699917 Fe\n0.012225 0.987775 0.500000 Fe\n0.999474 0.000526 0.300083 Fe\n0.985346 0.014654 0.100164 Fe\n0.985346 0.014654 0.899836 Fe\n0.470762 0.529238 0.600136 Fe\n0.526452 0.473548 0.200853 Fe\n0.470762 0.529238 0.399864 Fe\n0.522947 0.477053 0.000000 Fe\n0.526452 0.473548 0.799147 Fe\n0.819869 0.180131 0.203164 O\n0.812764 0.187236 0.000000 O\n0.819869 0.180131 0.796836 O\n0.306254 0.308037 0.699964 O\n0.295344 0.315775 0.500000 O\n0.306254 0.308037 0.300036 O\n0.313876 0.302466 0.099913 O\n0.313876 0.302466 0.900087 O\n0.691963 0.693746 0.699964 O\n0.684225 0.704656 0.500000 O\n0.691963 0.693746 0.300036 O\n0.697534 0.686124 0.099913 O\n0.697534 0.686124 0.900087 O\n0.180124 0.819876 0.603048 O\n0.180124 0.819876 0.396952 O\n0.800507 0.199493 0.597876 F\n0.800507 0.199493 0.402124 F\n0.196304 0.803696 0.198418 F\n0.196304 0.803696 0.801582 F\n0.195567 0.804433 0.000000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.475234717146369,
"density_atomic": 0.09049529039345822,
"volume": 331.5089643843903,
"volume_molar": 6.654645489082084,
"formula_full": "Fe10 O15 F5",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -218.42378737,
"energy_per_atom": -7.280792912333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.24878737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0056651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.881000Z",
"spacegroup": 38
},
{
"id": "mp-754787",
"created_at": "2022-09-04T14:39:59.454740Z",
"structure_string": "Sm4 Tl4 O12\n1.0\n5.702096 0.000000 0.000000\n0.000000 6.071963 0.000000\n0.000000 0.000000 8.641722\nSm Tl O\n4 4 12\ndirect\n0.975994 0.069115 0.250000 Sm\n0.475994 0.430885 0.750000 Sm\n0.524006 0.569115 0.250000 Sm\n0.024006 0.930885 0.750000 Sm\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.654394 0.077556 0.750000 O\n0.189564 0.186264 0.580678 O\n0.189564 0.186264 0.919322 O\n0.689564 0.313736 0.419322 O\n0.689564 0.313736 0.080678 O\n0.154394 0.422444 0.250000 O\n0.845606 0.577556 0.750000 O\n0.310436 0.686264 0.919322 O\n0.310436 0.686264 0.580678 O\n0.810436 0.813736 0.080678 O\n0.810436 0.813736 0.419322 O\n0.345606 0.922444 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"O"
],
"chemical_system": "O-Sm-Tl",
"density": 8.940700349866306,
"density_atomic": 0.06684455912599378,
"volume": 299.2016143348699,
"volume_molar": 9.0091711857191,
"formula_full": "Sm4 Tl4 O12",
"formula_reduced": "SmTlO3",
"formula_anonymous": "ABC3",
"energy": -135.89652777,
"energy_per_atom": -6.794826388500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.65252777,
"band_gap": 0.5754999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.592000Z",
"spacegroup": 62
},
{
"id": "mp-754788",
"created_at": "2022-09-04T14:39:26.692740Z",
"structure_string": "Mn6 O4 F8\n1.0\n3.344747 3.356920 0.000000\n-3.344747 3.356920 0.000000\n0.000000 0.155742 9.698579\nMn O F\n6 4 8\ndirect\n0.045039 0.013923 0.825726 Mn\n0.986077 0.954961 0.174274 Mn\n0.015573 0.984427 0.500000 Mn\n0.475131 0.513248 0.674760 Mn\n0.512331 0.487669 0.000000 Mn\n0.486752 0.524869 0.325240 Mn\n0.182312 0.795957 0.332507 O\n0.204043 0.817688 0.667493 O\n0.682149 0.679322 0.165937 O\n0.320678 0.317851 0.834063 O\n0.207457 0.792543 0.000000 F\n0.728816 0.718929 0.837229 F\n0.677095 0.700307 0.512290 F\n0.281071 0.271184 0.162771 F\n0.299693 0.322905 0.487710 F\n0.823509 0.176491 0.000000 F\n0.780805 0.208532 0.341332 F\n0.791468 0.219195 0.658668 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.159982610766224,
"density_atomic": 0.0826475791973624,
"volume": 217.79222301255797,
"volume_molar": 7.286530130082975,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.63758918,
"energy_per_atom": -7.5354216211111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.18558918,
"band_gap": 0.0019,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9953141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.713000Z",
"spacegroup": 5
},
{
"id": "mp-754789",
"created_at": "2022-09-04T14:44:27.677585Z",
"structure_string": "Na2 Cr7 O14\n1.0\n9.523063 -2.877611 0.000000\n9.523063 2.877611 0.000000\n8.653526 0.000000 4.907734\nNa Cr O\n2 7 14\ndirect\n0.301707 0.301707 0.301707 Na\n0.698293 0.698293 0.698293 Na\n0.500000 0.000000 0.000000 Cr\n0.060412 0.060412 0.060412 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.576086 0.576086 0.576086 Cr\n0.423914 0.423914 0.423914 Cr\n0.939588 0.939588 0.939588 Cr\n0.128536 0.128536 0.128536 O\n0.637060 0.116431 0.637060 O\n0.883569 0.362940 0.362940 O\n0.778099 0.299060 0.778099 O\n0.700940 0.221901 0.221901 O\n0.221901 0.221901 0.700940 O\n0.362940 0.362940 0.883569 O\n0.637060 0.637060 0.116431 O\n0.778099 0.778099 0.299060 O\n0.299060 0.778099 0.778099 O\n0.221901 0.700940 0.221901 O\n0.116431 0.637060 0.637060 O\n0.362940 0.883569 0.362940 O\n0.871464 0.871464 0.871464 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 3.913633282854046,
"density_atomic": 0.08550826256204515,
"volume": 268.97985423702306,
"volume_molar": 7.042758886172328,
"formula_full": "Na2 Cr7 O14",
"formula_reduced": "Na2Cr7O14",
"formula_anonymous": "A2B7C14",
"energy": -186.76887126000003,
"energy_per_atom": -8.120385706956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.15787126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.203000Z",
"spacegroup": 166
},
{
"id": "mp-754790",
"created_at": "2022-09-04T14:40:23.916758Z",
"structure_string": "Ti6 N4 O6\n1.0\n1.928973 4.882635 0.000000\n-1.928973 4.882635 0.000000\n0.000000 0.090080 9.910029\nTi N O\n6 4 6\ndirect\n0.853034 0.853034 0.565320 Ti\n0.853386 0.853386 0.941111 Ti\n0.798665 0.798665 0.248919 Ti\n0.201441 0.201441 0.757576 Ti\n0.141651 0.141651 0.055599 Ti\n0.133516 0.133516 0.440327 Ti\n0.693617 0.693617 0.427716 N\n0.690164 0.690164 0.078005 N\n0.763820 0.763820 0.745313 N\n0.307854 0.307854 0.926875 N\n0.953459 0.953459 0.118152 O\n0.956625 0.956625 0.377650 O\n0.046793 0.046793 0.615447 O\n0.046665 0.046665 0.881085 O\n0.314492 0.314492 0.570181 O\n0.244826 0.244826 0.250725 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.9070684229787513,
"density_atomic": 0.08571062319834237,
"volume": 186.67464315332896,
"volume_molar": 7.026131108700733,
"formula_full": "Ti6 N4 O6",
"formula_reduced": "Ti3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -153.21182056,
"energy_per_atom": -9.575738785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.64582056,
"band_gap": 1.5473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.262000Z",
"spacegroup": 8
},
{
"id": "mp-754791",
"created_at": "2022-09-04T14:46:30.058495Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n0.000163 0.000292 6.343696\n8.261815 -0.016737 3.172053\n4.116315 7.139636 0.000421\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.599579 0.300893 0.982820 Li\n0.099550 0.300882 0.982817 Li\n0.391536 0.716893 0.300596 Li\n0.891538 0.716918 0.300563 Li\n0.257597 0.984832 0.714617 Li\n0.757596 0.984821 0.714619 Li\n0.494107 0.011858 0.360545 Mn\n0.185718 0.628389 0.011560 Mn\n0.994114 0.011821 0.360576 Mn\n0.685763 0.628415 0.011516 Mn\n0.320205 0.359443 0.633341 Fe\n0.820180 0.359473 0.633317 Fe\n0.999857 0.000298 0.997530 B\n0.499886 0.000275 0.997541 B\n0.417905 0.664228 0.666730 B\n0.917899 0.664220 0.666713 B\n0.082977 0.334054 0.335852 B\n0.582977 0.334042 0.335880 B\n0.402730 0.194721 0.916601 O\n0.902639 0.194737 0.916558 O\n0.471745 0.556593 0.580093 O\n0.971727 0.556594 0.580044 O\n0.056057 0.887925 0.191275 O\n0.556059 0.887905 0.191283 O\n0.460858 0.578281 0.860429 O\n0.960885 0.578259 0.860407 O\n0.321110 0.857778 0.559763 O\n0.821099 0.857764 0.559756 O\n0.138874 0.222327 0.252695 O\n0.638882 0.222330 0.252701 O\n0.039651 0.920709 0.883472 O\n0.539645 0.920704 0.883473 O\n0.123367 0.253251 0.529379 O\n0.623364 0.253198 0.529421 O\n0.986156 0.527586 0.222745 O\n0.486176 0.527569 0.222779 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.217739320198299,
"density_atomic": 0.0960951594308947,
"volume": 374.62865156999743,
"volume_molar": 6.266851312454221,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.42909355,
"energy_per_atom": -7.845252598611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.87909355,
"band_gap": 2.9761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.639000Z",
"spacegroup": 6
},
{
"id": "mp-754792",
"created_at": "2022-09-04T14:41:15.370980Z",
"structure_string": "Cr4 Fe4 O16\n1.0\n4.581116 5.014212 0.000000\n-4.581116 5.014212 0.000000\n0.000000 1.922730 6.557760\nCr Fe O\n4 4 16\ndirect\n0.719569 0.719569 0.412303 Cr\n0.742357 0.257643 0.000000 Cr\n0.257643 0.742357 0.000000 Cr\n0.280431 0.280431 0.587697 Cr\n0.795579 0.795579 0.870121 Fe\n0.816974 0.183026 0.500000 Fe\n0.183026 0.816974 0.500000 Fe\n0.204421 0.204421 0.129879 Fe\n0.858301 0.858301 0.543145 O\n0.791412 0.791412 0.150880 O\n0.793089 0.497792 0.890289 O\n0.497792 0.793089 0.890289 O\n0.476707 0.797324 0.476743 O\n0.797324 0.476707 0.476743 O\n0.107214 0.798038 0.804338 O\n0.798038 0.107214 0.804338 O\n0.892786 0.201962 0.195662 O\n0.201962 0.892786 0.195662 O\n0.523293 0.202676 0.523257 O\n0.202676 0.523293 0.523257 O\n0.502208 0.206911 0.109711 O\n0.206911 0.502208 0.109711 O\n0.208588 0.208588 0.849120 O\n0.141699 0.141699 0.456855 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.7885286207259727,
"density_atomic": 0.07966209928910609,
"volume": 301.27250240921074,
"volume_molar": 7.559605902607109,
"formula_full": "Cr4 Fe4 O16",
"formula_reduced": "CrFeO4",
"formula_anonymous": "ABC4",
"energy": -190.78903703,
"energy_per_atom": -7.949543209583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.77703703,
"band_gap": 0.2866999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.169000Z",
"spacegroup": 12
}
]
}