HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=1713",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=1711",
"results": [
{
"id": "mp-757387",
"created_at": "2022-09-04T14:43:58.850300Z",
"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"Na",
"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-Ni-O-P",
"density": 2.958982362592725,
"density_atomic": 0.09783949925378281,
"volume": 674.5741801969434,
"volume_molar": 6.155122221526664,
"formula_full": "Na2 Ni6 P8 H16 N2 O32",
"formula_reduced": "NaNi3P4H8NO16",
"formula_anonymous": "ABC3D4E8F16",
"energy": -435.30756567,
"energy_per_atom": -6.595569176818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.35556567,
"band_gap": 1.0008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 15
},
{
"id": "mp-14996",
"created_at": "2022-09-04T14:42:27.713214Z",
"structure_string": "Na2 Eu2 Ti3 O10\n1.0\n-1.930940 1.930940 14.304720\n1.930940 -1.930940 14.304720\n1.930940 1.930940 -14.304720\nNa Eu Ti O\n2 2 3 10\ndirect\n0.288655 0.288655 0.000000 Na\n0.711345 0.711345 0.000000 Na\n0.424463 0.424463 0.000000 Eu\n0.575537 0.575537 0.000000 Eu\n0.146614 0.146614 0.000000 Ti\n0.853386 0.853386 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.367437 0.867437 0.500000 O\n0.867437 0.367437 0.500000 O\n0.632563 0.132563 0.500000 O\n0.132563 0.632563 0.500000 O\n0.791768 0.791768 0.000000 O\n0.208232 0.208232 0.000000 O\n0.932406 0.932406 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.067594 0.067594 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Ti",
"O"
],
"chemical_system": "Eu-Na-O-Ti",
"density": 5.08650487855521,
"density_atomic": 0.07968416210958766,
"volume": 213.3422696547944,
"volume_molar": 7.55751281128852,
"formula_full": "Na2 Eu2 Ti3 O10",
"formula_reduced": "Na2Eu2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -150.06788529,
"energy_per_atom": -8.827522664117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.19788529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.360000Z",
"spacegroup": 139
},
{
"id": "mp-600233",
"created_at": "2022-09-04T14:48:30.903690Z",
"structure_string": "Co4 H56 C12 N4 Cl12 O8\n1.0\n7.281171 0.000000 0.000000\n0.000000 8.245992 0.000000\n0.000000 0.000000 16.876708\nCo H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.074075 0.688772 0.961176 H\n0.573913 0.694124 0.715469 H\n0.461912 0.788502 0.310607 H\n0.750000 0.744534 0.371214 H\n0.750000 0.755466 0.871214 H\n0.461912 0.711498 0.810607 H\n0.925925 0.311228 0.038824 H\n0.873859 0.491095 0.865954 H\n0.926087 0.805876 0.215469 H\n0.538088 0.288502 0.189393 H\n0.250000 0.543777 0.224962 H\n0.126141 0.991095 0.634046 H\n0.038088 0.711498 0.810607 H\n0.079727 0.117285 0.230363 H\n0.373859 0.991095 0.634046 H\n0.574075 0.188772 0.538824 H\n0.961912 0.288502 0.189393 H\n0.425925 0.811228 0.461176 H\n0.574075 0.311228 0.038824 H\n0.073913 0.305876 0.284531 H\n0.038088 0.788502 0.310607 H\n0.100557 0.314107 0.983772 H\n0.920273 0.617285 0.269637 H\n0.626141 0.008905 0.365954 H\n0.750000 0.456223 0.775038 H\n0.961912 0.211498 0.689393 H\n0.750000 0.043777 0.275038 H\n0.538088 0.211498 0.689393 H\n0.250000 0.255466 0.628786 H\n0.579727 0.882715 0.769637 H\n0.079727 0.382715 0.730363 H\n0.579727 0.617285 0.269637 H\n0.626141 0.491095 0.865954 H\n0.925925 0.188772 0.538824 H\n0.074075 0.811228 0.461176 H\n0.926087 0.694124 0.715469 H\n0.425925 0.688772 0.961176 H\n0.073913 0.194124 0.784531 H\n0.250000 0.956223 0.724962 H\n0.899443 0.814107 0.516228 H\n0.420273 0.117285 0.230363 H\n0.100557 0.185893 0.483772 H\n0.600557 0.814107 0.516228 H\n0.920273 0.882715 0.769637 H\n0.250000 0.244534 0.128786 H\n0.873859 0.008905 0.365954 H\n0.600557 0.685893 0.016228 H\n0.426087 0.194124 0.784531 H\n0.399443 0.185893 0.483772 H\n0.899443 0.685893 0.016228 H\n0.126141 0.508905 0.134046 H\n0.373859 0.508905 0.134046 H\n0.573913 0.805876 0.215469 H\n0.426087 0.305876 0.284531 H\n0.420273 0.382715 0.730363 H\n0.399443 0.314107 0.983772 H\n0.421465 0.250502 0.725565 C\n0.921465 0.749498 0.274435 C\n0.750000 0.520414 0.831958 C\n0.921465 0.750502 0.774435 C\n0.250000 0.020414 0.668042 C\n0.250000 0.479586 0.168042 C\n0.421465 0.249498 0.225565 C\n0.578535 0.749498 0.274435 C\n0.750000 0.979586 0.331958 C\n0.578535 0.750502 0.774435 C\n0.078535 0.250502 0.725565 C\n0.078535 0.249498 0.225565 C\n0.250000 0.198632 0.683873 N\n0.750000 0.801368 0.316127 N\n0.750000 0.698632 0.816127 N\n0.250000 0.301368 0.183873 N\n0.250000 0.002041 0.418162 Cl\n0.750000 0.502041 0.081838 Cl\n0.750000 0.435285 0.404820 Cl\n0.750000 0.064715 0.904820 Cl\n0.250000 0.494391 0.403080 Cl\n0.250000 0.935285 0.095180 Cl\n0.250000 0.564715 0.595180 Cl\n0.750000 0.505609 0.596920 Cl\n0.250000 0.005609 0.903080 Cl\n0.750000 0.994391 0.096920 Cl\n0.750000 0.997959 0.581838 Cl\n0.250000 0.497959 0.918162 Cl\n0.537652 0.748498 0.475072 O\n0.962348 0.751502 0.975072 O\n0.037652 0.248498 0.024928 O\n0.037652 0.251502 0.524928 O\n0.537652 0.751502 0.975072 O\n0.462348 0.248498 0.024928 O\n0.962348 0.748498 0.475072 O\n0.462348 0.251502 0.524928 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7137632830089133,
"density_atomic": 0.0947413037700932,
"volume": 1013.2856122917757,
"volume_molar": 6.3564047784415205,
"formula_full": "Co4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CoH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -489.50094537,
"energy_per_atom": -5.0989681809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.64094537000005,
"band_gap": 2.6521,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0004828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.248000Z",
"spacegroup": 62
},
{
"id": "mp-1011860",
"created_at": "2022-09-04T14:43:18.528772Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n13.699786 0.000000 0.000000\n0.000000 5.261150 0.000000\n0.000000 5.026840 8.901000\nNa Co P O\n8 4 8 28\ndirect\n0.295869 0.591029 0.143514 Na\n0.204131 0.591029 0.643514 Na\n0.704131 0.408971 0.856486 Na\n0.795869 0.408971 0.356486 Na\n0.607369 0.071454 0.635588 Na\n0.892631 0.071454 0.135588 Na\n0.392631 0.928546 0.364412 Na\n0.107369 0.928546 0.864412 Na\n0.332086 0.962825 0.737972 Co\n0.167914 0.962825 0.237972 Co\n0.667914 0.037175 0.262028 Co\n0.832086 0.037175 0.762028 Co\n0.040892 0.468104 0.233432 P\n0.459108 0.468104 0.733432 P\n0.959108 0.531896 0.766568 P\n0.540892 0.531896 0.266568 P\n0.189626 0.283586 0.452327 P\n0.310374 0.283586 0.952327 P\n0.810374 0.716414 0.547673 P\n0.689626 0.716414 0.047673 P\n0.228099 0.589811 0.411831 O\n0.271901 0.589811 0.911831 O\n0.771901 0.410189 0.588169 O\n0.728099 0.410189 0.088169 O\n0.235614 0.158906 0.359445 O\n0.264386 0.158906 0.859445 O\n0.764386 0.841094 0.640555 O\n0.735614 0.841094 0.140555 O\n0.052433 0.221607 0.193185 O\n0.447567 0.221607 0.693185 O\n0.947567 0.778393 0.806815 O\n0.552433 0.778393 0.306815 O\n0.115329 0.718328 0.144300 O\n0.384671 0.718328 0.644300 O\n0.884671 0.281672 0.855700 O\n0.615329 0.281672 0.355700 O\n0.937351 0.568439 0.225226 O\n0.562649 0.568439 0.725226 O\n0.062649 0.431561 0.774774 O\n0.437351 0.431561 0.274774 O\n0.198114 0.075753 0.622538 O\n0.301886 0.075753 0.122538 O\n0.801886 0.924247 0.377462 O\n0.698114 0.924247 0.877462 O\n0.073888 0.322435 0.412420 O\n0.426112 0.322435 0.912420 O\n0.926112 0.677565 0.587580 O\n0.573888 0.677565 0.087580 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 2.88706062384714,
"density_atomic": 0.07481832290508507,
"volume": 641.5540757428239,
"volume_molar": 8.04901864432289,
"formula_full": "Na8 Co4 P8 O28",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.38493018,
"energy_per_atom": -7.07051937875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.59693018,
"band_gap": 3.0133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.033000Z",
"spacegroup": 14
},
{
"id": "mp-19495",
"created_at": "2022-09-04T14:46:13.389775Z",
"structure_string": "Nd4 Co4 B20 O40\n1.0\n7.677077 0.000000 0.000000\n0.000000 8.789483 0.000000\n0.000000 8.330307 9.505451\nNd Co B O\n4 4 20 40\ndirect\n0.313264 0.946441 0.736216 Nd\n0.813264 0.053559 0.763784 Nd\n0.686736 0.053559 0.263784 Nd\n0.186736 0.946441 0.236216 Nd\n0.090772 0.474401 0.625823 Co\n0.590772 0.525599 0.874177 Co\n0.909228 0.525599 0.374177 Co\n0.409228 0.474401 0.125823 Co\n0.579819 0.647549 0.263561 B\n0.184864 0.514263 0.914399 B\n0.684864 0.485737 0.585601 B\n0.815136 0.485737 0.085601 B\n0.315136 0.514263 0.414399 B\n0.904668 0.844266 0.502459 B\n0.404668 0.155734 0.997541 B\n0.095332 0.155734 0.497541 B\n0.595332 0.844266 0.002459 B\n0.079819 0.352451 0.236439 B\n0.420181 0.352451 0.736439 B\n0.920181 0.647549 0.763561 B\n0.327245 0.093204 0.391908 B\n0.827245 0.906796 0.108092 B\n0.672755 0.906796 0.608092 B\n0.172755 0.093204 0.891908 B\n0.533737 0.270751 0.447401 B\n0.033737 0.729249 0.052599 B\n0.466263 0.729249 0.552599 B\n0.966263 0.270751 0.947401 B\n0.217621 0.211616 0.261833 O\n0.654062 0.433063 0.068907 O\n0.154062 0.566937 0.431093 O\n0.345938 0.566937 0.931093 O\n0.845938 0.433063 0.568907 O\n0.457101 0.116147 0.115726 O\n0.957101 0.883853 0.384274 O\n0.542899 0.883853 0.884274 O\n0.717621 0.788384 0.238167 O\n0.042899 0.116147 0.615726 O\n0.282379 0.211616 0.761833 O\n0.782379 0.788384 0.738167 O\n0.534120 0.682328 0.133968 O\n0.034120 0.317672 0.366032 O\n0.465880 0.317672 0.866032 O\n0.965880 0.682328 0.633968 O\n0.416400 0.677249 0.309767 O\n0.916400 0.322751 0.190233 O\n0.583600 0.322751 0.690233 O\n0.083600 0.677249 0.809767 O\n0.651470 0.443562 0.369586 O\n0.151470 0.556438 0.130414 O\n0.348530 0.556438 0.630414 O\n0.848530 0.443562 0.869586 O\n0.476700 0.228711 0.355712 O\n0.976700 0.771289 0.144288 O\n0.523300 0.771289 0.644288 O\n0.023300 0.228711 0.855712 O\n0.392289 0.913727 0.414998 O\n0.892289 0.086273 0.085002 O\n0.607711 0.086273 0.585002 O\n0.125549 0.319904 0.991237 O\n0.223325 0.029644 0.512347 O\n0.723325 0.970356 0.987653 O\n0.776675 0.970356 0.487653 O\n0.276675 0.029644 0.012347 O\n0.374451 0.319904 0.491237 O\n0.874451 0.680096 0.008763 O\n0.625549 0.680096 0.508763 O\n0.107711 0.913727 0.914998 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Nd-O",
"density": 4.320625452682048,
"density_atomic": 0.106017353369641,
"volume": 641.4044289797598,
"volume_molar": 5.680334934416966,
"formula_full": "Nd4 Co4 B20 O40",
"formula_reduced": "NdCo(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -574.2248203600001,
"energy_per_atom": -8.444482652352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.19282036,
"band_gap": 4.968299999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.913000Z",
"spacegroup": 14
},
{
"id": "mp-1175812",
"created_at": "2022-09-04T14:39:06.143738Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.080165 0.000000 0.000000\n0.082415 5.921515 0.000000\n1.987779 0.175411 9.500033\nLi Mn Co O\n9 2 5 16\ndirect\n0.500948 0.250709 0.000443 Li\n0.252234 0.491760 0.254123 Li\n0.503865 0.752004 0.002253 Li\n0.248610 0.009791 0.254197 Li\n0.750204 0.002400 0.747742 Li\n0.751365 0.493574 0.746215 Li\n0.995792 0.748954 0.498276 Li\n0.996749 0.249215 0.499802 Li\n0.746748 0.250307 0.250916 Li\n0.001406 0.006730 0.002927 Mn\n0.747506 0.753742 0.250254 Mn\n0.501281 0.489158 0.492437 Co\n0.257058 0.746611 0.747728 Co\n0.001241 0.499836 0.002061 Co\n0.493935 0.998935 0.497216 Co\n0.259055 0.246896 0.745109 Co\n0.352281 0.995679 0.877431 O\n0.112107 0.247474 0.108336 O\n0.347799 0.499693 0.876478 O\n0.103442 0.774877 0.128073 O\n0.601587 0.759897 0.620280 O\n0.611901 0.256581 0.630288 O\n0.851904 0.517175 0.373256 O\n0.838642 0.981268 0.373412 O\n0.660469 0.519186 0.126369 O\n0.393991 0.740222 0.364803 O\n0.652390 0.989115 0.124469 O\n0.378012 0.238878 0.388300 O\n0.893737 0.231462 0.876610 O\n0.903907 0.755810 0.887385 O\n0.147690 0.998989 0.625659 O\n0.142143 0.503072 0.627154 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.200998331514405,
"density_atomic": 0.11197323167204452,
"volume": 285.7825885897798,
"volume_molar": 5.378196797640074,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.05652946,
"energy_per_atom": -6.533016545625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.53852946,
"band_gap": 0.3170999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.374000Z",
"spacegroup": 1
},
{
"id": "mp-1215026",
"created_at": "2022-09-04T14:46:20.759278Z",
"structure_string": "Ba4 P12 H4 N4 O36\n1.0\n5.712481 0.000000 -4.928186\n-4.538614 0.000000 -12.018026\n0.000000 12.388556 0.000000\nBa P H N O\n4 12 4 4 36\ndirect\n0.732803 0.631026 0.573763 Ba\n0.267197 0.368974 0.426237 Ba\n0.767197 0.868974 0.073763 Ba\n0.232803 0.131026 0.926237 Ba\n0.734820 0.574316 0.150935 P\n0.265180 0.425684 0.849065 P\n0.765180 0.925684 0.650935 P\n0.234820 0.074316 0.349065 P\n0.509050 0.855429 0.335297 P\n0.490950 0.144571 0.664703 P\n0.990950 0.644571 0.835297 P\n0.009050 0.355429 0.164703 P\n0.241270 0.930662 0.160155 P\n0.758730 0.069338 0.839845 P\n0.258730 0.569338 0.660155 P\n0.741270 0.430662 0.339845 P\n0.975045 0.713647 0.370131 H\n0.024955 0.286353 0.629869 H\n0.524955 0.786353 0.870131 H\n0.475045 0.213647 0.129869 H\n0.110949 0.908745 0.596084 N\n0.889051 0.091255 0.403916 N\n0.389051 0.591255 0.096084 N\n0.610949 0.408745 0.903916 N\n0.647426 0.896562 0.279164 O\n0.352574 0.103438 0.720836 O\n0.852574 0.603438 0.779164 O\n0.147426 0.396562 0.220836 O\n0.358645 0.961947 0.403495 O\n0.641355 0.038053 0.596505 O\n0.141355 0.538053 0.903495 O\n0.858645 0.461947 0.096505 O\n0.367560 0.955107 0.076784 O\n0.632440 0.044893 0.923216 O\n0.132440 0.544893 0.576784 O\n0.867560 0.455107 0.423216 O\n0.663564 0.542392 0.261162 O\n0.336436 0.457608 0.738838 O\n0.836436 0.957608 0.761162 O\n0.163564 0.042392 0.238838 O\n0.360415 0.837557 0.245488 O\n0.639585 0.162443 0.754512 O\n0.139585 0.662443 0.745488 O\n0.860415 0.337557 0.254512 O\n0.073490 0.904605 0.124507 O\n0.926510 0.095395 0.875493 O\n0.426510 0.595395 0.624507 O\n0.573490 0.404605 0.375493 O\n0.564142 0.759432 0.409760 O\n0.435858 0.240568 0.590240 O\n0.935858 0.740568 0.909760 O\n0.064142 0.259432 0.090240 O\n0.542264 0.618643 0.076349 O\n0.457736 0.381357 0.923651 O\n0.957736 0.881357 0.576349 O\n0.042264 0.118643 0.423651 O\n0.816836 0.663181 0.153459 O\n0.183164 0.336819 0.846541 O\n0.683164 0.836819 0.653459 O\n0.316836 0.163181 0.346541 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.2929213807479187,
"density_atomic": 0.05321012847128371,
"volume": 1127.6048700461347,
"volume_molar": 11.317658748465552,
"formula_full": "Ba4 P12 H4 N4 O36",
"formula_reduced": "BaP3HNO9",
"formula_anonymous": "ABCD3E9",
"energy": -418.7670679,
"energy_per_atom": -6.979451131666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.3190679,
"band_gap": 2.0700000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.000481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.982000Z",
"spacegroup": 14
},
{
"id": "mp-760283",
"created_at": "2022-09-04T14:47:20.097711Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n8.705546 0.000000 0.000000\n0.000000 5.262968 0.000000\n0.000000 4.796698 9.644114\nLi Cr B O\n12 4 8 24\ndirect\n0.957514 0.522852 0.852507 Li\n0.652155 0.440572 0.876414 Li\n0.152155 0.559428 0.623586 Li\n0.969237 0.923087 0.386554 Li\n0.457514 0.477148 0.647493 Li\n0.469237 0.076913 0.113446 Li\n0.530763 0.923087 0.886554 Li\n0.542486 0.522852 0.352507 Li\n0.030763 0.076913 0.613446 Li\n0.847845 0.440572 0.376414 Li\n0.347845 0.559428 0.123586 Li\n0.042486 0.477148 0.147493 Li\n0.290138 0.013831 0.375670 Cr\n0.209862 0.013831 0.875670 Cr\n0.790138 0.986169 0.124330 Cr\n0.709862 0.986169 0.624330 Cr\n0.304857 0.451397 0.882095 B\n0.643016 0.970431 0.365356 B\n0.804857 0.548603 0.617905 B\n0.143016 0.029569 0.134644 B\n0.856984 0.970431 0.865356 B\n0.195143 0.451397 0.382095 B\n0.356984 0.029569 0.634644 B\n0.695143 0.548603 0.117905 B\n0.325070 0.833645 0.584754 O\n0.910649 0.758260 0.607278 O\n0.655951 0.326765 0.090456 O\n0.659081 0.592221 0.656599 O\n0.262290 0.166994 0.167558 O\n0.159081 0.407779 0.843401 O\n0.996669 0.108220 0.152749 O\n0.496669 0.891780 0.347251 O\n0.410649 0.241740 0.892722 O\n0.762290 0.833006 0.332442 O\n0.825070 0.166355 0.915246 O\n0.155951 0.673235 0.409544 O\n0.844049 0.326765 0.590456 O\n0.174930 0.833645 0.084754 O\n0.237710 0.166994 0.667558 O\n0.589351 0.758260 0.107278 O\n0.503331 0.108220 0.652749 O\n0.003331 0.891780 0.847251 O\n0.840919 0.592221 0.156599 O\n0.737710 0.833006 0.832442 O\n0.340919 0.407779 0.343401 O\n0.344049 0.673235 0.909544 O\n0.089351 0.241740 0.392722 O\n0.674930 0.166355 0.415246 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.8626778712168357,
"density_atomic": 0.10863059490045304,
"volume": 441.8644677771144,
"volume_molar": 5.543687545408889,
"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -358.49824853,
"energy_per_atom": -7.468713511041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.01424853,
"band_gap": 2.8884,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.578000Z",
"spacegroup": 14
},
{
"id": "mp-690556",
"created_at": "2022-09-04T14:45:17.187323Z",
"structure_string": "Ca2 La2 Mn2 Ru2 O12\n1.0\n5.558990 0.000000 -0.025136\n0.000000 5.716248 0.000000\n0.011592 0.000000 7.921449\nCa La Mn Ru O\n2 2 2 2 12\ndirect\n0.484636 0.555665 0.250358 Ca\n0.984636 0.944335 0.750358 Ca\n0.011441 0.046832 0.250735 La\n0.511441 0.453168 0.750735 La\n0.000370 0.501610 0.499487 Mn\n0.500370 0.998390 0.999487 Mn\n0.000164 0.500753 0.000804 Ru\n0.500164 0.999247 0.500804 Ru\n0.093839 0.533439 0.759612 O\n0.196264 0.785322 0.052854 O\n0.216564 0.798612 0.449822 O\n0.288876 0.305935 0.050888 O\n0.309562 0.286828 0.445884 O\n0.398284 0.030477 0.739555 O\n0.593839 0.966561 0.259612 O\n0.696264 0.714678 0.552854 O\n0.716564 0.701388 0.949822 O\n0.788876 0.194065 0.550888 O\n0.809562 0.213172 0.945884 O\n0.898284 0.469523 0.239555 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ru",
"density": 5.6862994466538535,
"density_atomic": 0.0794539579679247,
"volume": 251.71810834236769,
"volume_molar": 7.579409401393342,
"formula_full": "Ca2 La2 Mn2 Ru2 O12",
"formula_reduced": "CaLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.68962184000003,
"energy_per_atom": -8.084481092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.10962184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.509000Z",
"spacegroup": 7
},
{
"id": "mp-562172",
"created_at": "2022-09-04T14:42:19.108261Z",
"structure_string": "Co4 Ag4 N12 O36\n1.0\n7.422844 0.000000 0.000000\n0.000000 7.801397 0.000000\n0.000000 7.118097 13.088789\nCo Ag N O\n4 4 12 36\ndirect\n0.888293 0.498358 0.820903 Co\n0.388293 0.501642 0.679097 Co\n0.111707 0.501642 0.179097 Co\n0.611707 0.498358 0.320903 Co\n0.497142 0.801363 0.925913 Ag\n0.997142 0.198637 0.574087 Ag\n0.002858 0.801363 0.425913 Ag\n0.502858 0.198637 0.074087 Ag\n0.300036 0.136853 0.746309 N\n0.272741 0.498718 0.366295 N\n0.296477 0.863652 0.569459 N\n0.727259 0.501282 0.633705 N\n0.699964 0.863147 0.253691 N\n0.703523 0.136348 0.430541 N\n0.199964 0.136853 0.246309 N\n0.796477 0.136348 0.930541 N\n0.227259 0.498718 0.866295 N\n0.800036 0.863147 0.753691 N\n0.203523 0.863652 0.069459 N\n0.772741 0.501282 0.133705 N\n0.182653 0.497752 0.781654 O\n0.582361 0.808689 0.209641 O\n0.735765 0.275612 0.947275 O\n0.255226 0.964490 0.780064 O\n0.612947 0.502409 0.109461 O\n0.264235 0.724388 0.052725 O\n0.917639 0.808689 0.709641 O\n0.913387 0.191025 0.859615 O\n0.732019 0.723941 0.836485 O\n0.404582 0.500731 0.419739 O\n0.267981 0.276059 0.163515 O\n0.595418 0.499269 0.580261 O\n0.082361 0.191311 0.290359 O\n0.257357 0.033490 0.019526 O\n0.244774 0.964490 0.280064 O\n0.232019 0.276059 0.663515 O\n0.413387 0.808975 0.640385 O\n0.317347 0.497752 0.281654 O\n0.757357 0.966510 0.480474 O\n0.764235 0.275612 0.447275 O\n0.112947 0.497591 0.390539 O\n0.682653 0.502248 0.718346 O\n0.744774 0.035510 0.219936 O\n0.086613 0.808975 0.140385 O\n0.586613 0.191025 0.359615 O\n0.755226 0.035510 0.719936 O\n0.887053 0.502409 0.609461 O\n0.817347 0.502248 0.218346 O\n0.235765 0.724388 0.552725 O\n0.387053 0.497591 0.890539 O\n0.417639 0.191311 0.790359 O\n0.904582 0.499269 0.080261 O\n0.095418 0.500731 0.919739 O\n0.742643 0.966510 0.980474 O\n0.767981 0.723941 0.336485 O\n0.242643 0.033490 0.519526 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Co",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-Co-N-O",
"density": 3.091827805607893,
"density_atomic": 0.07388322565182853,
"volume": 757.9528303744825,
"volume_molar": 8.150890417777743,
"formula_full": "Co4 Ag4 N12 O36",
"formula_reduced": "CoAg(NO3)3",
"formula_anonymous": "ABC3D9",
"energy": -365.62136889,
"energy_per_atom": -6.528953015892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.33736889,
"band_gap": 2.2574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.479000Z",
"spacegroup": 14
},
{
"id": "mp-768072",
"created_at": "2022-09-04T14:41:17.747286Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.231935 0.000000 0.000000\n0.000000 9.204082 0.000000\n0.000000 0.481639 10.489264\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.461557 0.237682 0.621457 Na\n0.038443 0.237682 0.121457 Na\n0.961557 0.762318 0.878543 Na\n0.538443 0.762318 0.378543 Na\n0.746049 0.344522 0.891640 Mn\n0.753951 0.344522 0.391640 Mn\n0.246049 0.655478 0.608360 Mn\n0.253951 0.655478 0.108360 Mn\n0.248498 0.435076 0.861675 P\n0.251502 0.435076 0.361675 P\n0.748498 0.564924 0.638325 P\n0.751502 0.564924 0.138325 P\n0.746256 0.084547 0.863897 C\n0.753744 0.084547 0.363897 C\n0.246256 0.915453 0.636103 C\n0.253744 0.915453 0.136103 C\n0.242573 0.047153 0.652306 O\n0.257427 0.047153 0.152306 O\n0.755467 0.145608 0.974899 O\n0.744533 0.145608 0.474899 O\n0.740395 0.186685 0.770134 O\n0.759605 0.186685 0.270134 O\n0.055322 0.334837 0.898104 O\n0.440958 0.332914 0.891323 O\n0.059042 0.332914 0.391323 O\n0.444678 0.334837 0.398104 O\n0.248766 0.477451 0.716613 O\n0.747008 0.426113 0.562732 O\n0.251234 0.477451 0.216613 O\n0.752992 0.426113 0.062732 O\n0.247008 0.573887 0.937268 O\n0.748766 0.522549 0.783387 O\n0.252992 0.573887 0.437268 O\n0.751234 0.522549 0.283387 O\n0.555322 0.665163 0.601896 O\n0.940958 0.667086 0.608677 O\n0.559042 0.667086 0.108677 O\n0.944678 0.665163 0.101896 O\n0.240395 0.813315 0.729866 O\n0.259605 0.813315 0.229866 O\n0.255467 0.854392 0.525101 O\n0.244533 0.854392 0.025101 O\n0.742573 0.952847 0.847694 O\n0.757427 0.952847 0.347694 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5712554596797768,
"density_atomic": 0.07313146378114656,
"volume": 601.6562191572499,
"volume_molar": 8.234678274759927,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.77349461,
"energy_per_atom": -7.6084885138636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.86549461,
"band_gap": 0.9575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0004735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.403000Z",
"spacegroup": 14
},
{
"id": "mp-31627",
"created_at": "2022-09-04T14:39:49.332504Z",
"structure_string": "Ba8 Nb4 Cr4 O24\n1.0\n2.916503 -5.051532 0.000000\n2.916503 5.051532 0.000000\n0.000000 0.000000 19.190673\nBa Nb Cr O\n8 4 4 24\ndirect\n0.333333 0.666667 0.358184 Ba\n0.666667 0.333333 0.858184 Ba\n0.666667 0.333333 0.641816 Ba\n0.333333 0.666667 0.141816 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.563996 Nb\n0.666667 0.333333 0.063996 Nb\n0.666667 0.333333 0.436004 Nb\n0.333333 0.666667 0.936004 Nb\n0.000000 0.000000 0.181685 Cr\n0.000000 0.000000 0.681685 Cr\n0.000000 0.000000 0.818315 Cr\n0.000000 0.000000 0.318315 Cr\n0.169662 0.830338 0.879275 O\n0.169662 0.339323 0.879275 O\n0.660677 0.830338 0.879275 O\n0.339323 0.169662 0.379275 O\n0.830338 0.660677 0.120725 O\n0.830338 0.169662 0.379275 O\n0.830338 0.660677 0.379275 O\n0.169662 0.830338 0.620725 O\n0.660677 0.830338 0.620725 O\n0.339323 0.169662 0.120725 O\n0.830338 0.169662 0.120725 O\n0.169662 0.339323 0.620725 O\n0.849732 0.699464 0.750000 O\n0.150268 0.849732 0.250000 O\n0.699464 0.849732 0.250000 O\n0.300536 0.150268 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.150268 0.300536 0.250000 O\n0.849732 0.150268 0.750000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nb-O",
"density": 6.055870354511958,
"density_atomic": 0.07073824068597023,
"volume": 565.4650103269156,
"volume_molar": 8.513274717608848,
"formula_full": "Ba8 Nb4 Cr4 O24",
"formula_reduced": "Ba2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy": -335.36826668,
"energy_per_atom": -8.384206666999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.88426668,
"band_gap": 1.5823999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.947000Z",
"spacegroup": 194
}
]
}