HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10166",
"results": [
{
"id": "mp-1112275",
"created_at": "2022-09-04T14:40:57.287662Z",
"structure_string": "K2 Sc1 Ag1 F6\n1.0\n0.000000 4.451209 4.451209\n4.451209 0.000000 4.451209\n4.451209 4.451209 0.000000\nK Sc Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.227710 0.227710 0.772290 F\n0.227710 0.772290 0.772290 F\n0.772290 0.772290 0.227710 F\n0.227710 0.772290 0.227710 F\n0.772290 0.227710 0.772290 F\n0.772290 0.227710 0.227710 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Sc",
"density": 3.248016670572745,
"density_atomic": 0.05669386236827348,
"volume": 176.38593636541708,
"volume_molar": 10.622209368769443,
"formula_full": "K2 Sc1 Ag1 F6",
"formula_reduced": "K2ScAgF6",
"formula_anonymous": "ABC2D6",
"energy": -54.64096453,
"energy_per_atom": -5.464096453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.86896453,
"band_gap": 3.0351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.556000Z",
"spacegroup": 225
},
{
"id": "mp-1147689",
"created_at": "2022-09-04T14:40:57.298893Z",
"structure_string": "Ta1 Cu6 O8\n1.0\n0.000000 4.618232 4.618232\n4.618232 0.000000 4.618232\n4.618232 4.618232 0.000000\nTa Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.134424 0.134424 0.596728 O\n0.134424 0.596728 0.134424 O\n0.596728 0.134424 0.134424 O\n0.865576 0.403272 0.865576 O\n0.134424 0.134424 0.134424 O\n0.865576 0.865576 0.865576 O\n0.865576 0.865576 0.403272 O\n0.403272 0.865576 0.865576 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 5.818068412934971,
"density_atomic": 0.07614370848625118,
"volume": 196.99592124158835,
"volume_molar": 7.90891444575146,
"formula_full": "Ta1 Cu6 O8",
"formula_reduced": "Ta(Cu3O4)2",
"formula_anonymous": "AB6C8",
"energy": -96.71895902,
"energy_per_atom": -6.447930601333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.22295902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.304000Z",
"spacegroup": 225
},
{
"id": "mp-772832",
"created_at": "2022-09-04T14:40:57.302962Z",
"structure_string": "K4 Lu2 P2 C2 O14\n1.0\n7.041477 0.000000 0.000000\n0.000000 5.786869 0.000000\n0.000000 0.278322 9.885437\nK Lu P C O\n4 2 2 2 14\ndirect\n0.486876 0.245877 0.772863 K\n0.013124 0.245877 0.772863 K\n0.513124 0.754123 0.227137 K\n0.986876 0.754123 0.227137 K\n0.750000 0.777223 0.636530 Lu\n0.250000 0.222777 0.363470 Lu\n0.250000 0.712838 0.569259 P\n0.750000 0.287162 0.430741 P\n0.750000 0.729501 0.907595 C\n0.250000 0.270499 0.092405 C\n0.250000 0.299860 0.966044 O\n0.750000 0.934743 0.845664 O\n0.750000 0.554042 0.823302 O\n0.067319 0.764647 0.650569 O\n0.432681 0.764647 0.650569 O\n0.750000 0.136491 0.565007 O\n0.250000 0.450957 0.532728 O\n0.750000 0.549043 0.467272 O\n0.250000 0.863509 0.434993 O\n0.567319 0.235353 0.349431 O\n0.932681 0.235353 0.349431 O\n0.250000 0.445958 0.176698 O\n0.250000 0.065257 0.154336 O\n0.750000 0.700140 0.033956 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Lu",
"P",
"C",
"O"
],
"chemical_system": "C-K-Lu-O-P",
"density": 3.365031033831751,
"density_atomic": 0.05958102259885854,
"volume": 402.812824505966,
"volume_molar": 10.10748137128377,
"formula_full": "K4 Lu2 P2 C2 O14",
"formula_reduced": "K2LuPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.40839802,
"energy_per_atom": -7.4753499175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.79039802,
"band_gap": 4.5152,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.892000Z",
"spacegroup": 11
},
{
"id": "mp-1223417",
"created_at": "2022-09-04T14:40:57.332167Z",
"structure_string": "La4 Mo6 O24\n1.0\n5.982993 3.835912 0.000000\n-5.982993 3.835912 0.000000\n0.000000 3.832241 11.537170\nLa Mo O\n4 6 24\ndirect\n0.206935 0.455195 0.590187 La\n0.544805 0.793065 0.909813 La\n0.455195 0.206935 0.090187 La\n0.793065 0.544805 0.409813 La\n0.711278 0.960939 0.577848 Mo\n0.039061 0.288722 0.922152 Mo\n0.374319 0.625681 0.250000 Mo\n0.288722 0.039061 0.422152 Mo\n0.625681 0.374319 0.750000 Mo\n0.960939 0.711278 0.077848 Mo\n0.072701 0.468738 0.789489 O\n0.416284 0.826773 0.119222 O\n0.724340 0.164033 0.463493 O\n0.531262 0.927299 0.710511 O\n0.835967 0.275660 0.036507 O\n0.173227 0.583716 0.380778 O\n0.701161 0.624824 0.783760 O\n0.066508 0.969606 0.106602 O\n0.387173 0.303805 0.455684 O\n0.375176 0.298839 0.716240 O\n0.696195 0.612827 0.044316 O\n0.030394 0.933492 0.393398 O\n0.583716 0.173227 0.880778 O\n0.927299 0.531262 0.210511 O\n0.275660 0.835967 0.536507 O\n0.164033 0.724340 0.963493 O\n0.468738 0.072701 0.289489 O\n0.826773 0.416284 0.619222 O\n0.933492 0.030394 0.893398 O\n0.298839 0.375176 0.216240 O\n0.612827 0.696195 0.544316 O\n0.303805 0.387173 0.955684 O\n0.624824 0.701161 0.283760 O\n0.969606 0.066508 0.606602 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.75134154211211,
"density_atomic": 0.06420406107924842,
"volume": 529.5615172696488,
"volume_molar": 9.379688229638225,
"formula_full": "La4 Mo6 O24",
"formula_reduced": "La2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -293.68804744,
"energy_per_atom": -8.637883748235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.98804744,
"band_gap": 3.7134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.979000Z",
"spacegroup": 15
},
{
"id": "mp-1205468",
"created_at": "2022-09-04T14:40:57.333654Z",
"structure_string": "Ba8 Nb64 O112\n1.0\n9.584590 -0.000000 0.000000\n0.000000 10.501624 0.000000\n0.000000 0.000000 24.065543\nBa Nb O\n8 64 112\ndirect\n0.006655 0.012199 0.135366 Ba\n0.506655 0.987801 0.364634 Ba\n0.993345 0.487801 0.635366 Ba\n0.493345 0.512199 0.864634 Ba\n0.993345 0.987801 0.864634 Ba\n0.493345 0.012199 0.635366 Ba\n0.006655 0.512199 0.364634 Ba\n0.506655 0.487801 0.135366 Ba\n0.625464 0.075904 0.067074 Nb\n0.125464 0.924096 0.432926 Nb\n0.374536 0.424096 0.567074 Nb\n0.874536 0.575904 0.932926 Nb\n0.374536 0.924096 0.932926 Nb\n0.874536 0.075904 0.567074 Nb\n0.625464 0.575904 0.432926 Nb\n0.125464 0.424096 0.067074 Nb\n0.375763 0.921327 0.066193 Nb\n0.875763 0.078673 0.433807 Nb\n0.624237 0.578673 0.566193 Nb\n0.124237 0.421327 0.933807 Nb\n0.624237 0.078673 0.933807 Nb\n0.124237 0.921327 0.566193 Nb\n0.375763 0.421327 0.433807 Nb\n0.875763 0.578673 0.066193 Nb\n0.376423 0.926426 0.182256 Nb\n0.876423 0.073574 0.317744 Nb\n0.623577 0.573574 0.682256 Nb\n0.123577 0.426426 0.817744 Nb\n0.623577 0.073574 0.817744 Nb\n0.123577 0.926426 0.682256 Nb\n0.376423 0.426426 0.317744 Nb\n0.876423 0.573574 0.182256 Nb\n0.381695 0.161184 0.120380 Nb\n0.881695 0.838816 0.379620 Nb\n0.618305 0.338816 0.620380 Nb\n0.118305 0.661184 0.879620 Nb\n0.618305 0.838816 0.879620 Nb\n0.118305 0.161184 0.620380 Nb\n0.381695 0.661184 0.379620 Nb\n0.881695 0.338816 0.120380 Nb\n0.361739 0.186080 0.253205 Nb\n0.861739 0.813920 0.246795 Nb\n0.638261 0.313920 0.753205 Nb\n0.138261 0.686080 0.746795 Nb\n0.638261 0.813920 0.746795 Nb\n0.138261 0.186080 0.753205 Nb\n0.361739 0.686080 0.246795 Nb\n0.861739 0.313920 0.253205 Nb\n0.116703 0.160922 0.999082 Nb\n0.616703 0.839078 0.500918 Nb\n0.883297 0.339078 0.499082 Nb\n0.383297 0.660922 0.000918 Nb\n0.883297 0.839078 0.000918 Nb\n0.383297 0.160922 0.499082 Nb\n0.116703 0.660922 0.500918 Nb\n0.616703 0.339078 0.999082 Nb\n0.616996 0.835241 0.123794 Nb\n0.116996 0.164759 0.376206 Nb\n0.383004 0.664759 0.623794 Nb\n0.883004 0.335241 0.876206 Nb\n0.383004 0.164759 0.876206 Nb\n0.883004 0.835241 0.623794 Nb\n0.616996 0.335241 0.376206 Nb\n0.116996 0.664759 0.123794 Nb\n0.624060 0.075181 0.182905 Nb\n0.124060 0.924819 0.317095 Nb\n0.375940 0.424819 0.682905 Nb\n0.875940 0.575181 0.817095 Nb\n0.375940 0.924819 0.817095 Nb\n0.875940 0.075181 0.682905 Nb\n0.624060 0.575181 0.317095 Nb\n0.124060 0.424819 0.182905 Nb\n0.492610 0.746763 0.063579 O\n0.992610 0.253237 0.436421 O\n0.507390 0.753237 0.563579 O\n0.007390 0.246763 0.936421 O\n0.507390 0.253237 0.936421 O\n0.007390 0.746763 0.563579 O\n0.492610 0.246763 0.436421 O\n0.992610 0.753237 0.063579 O\n0.750452 0.908840 0.187971 O\n0.250452 0.091160 0.312029 O\n0.249548 0.591160 0.687971 O\n0.749548 0.408840 0.812029 O\n0.249548 0.091160 0.812029 O\n0.749548 0.908840 0.687971 O\n0.750452 0.408840 0.312029 O\n0.250452 0.591160 0.187971 O\n0.490952 0.752578 0.187399 O\n0.990952 0.247422 0.312601 O\n0.509048 0.747422 0.687399 O\n0.009048 0.252578 0.812601 O\n0.509048 0.247422 0.812601 O\n0.009048 0.752578 0.687399 O\n0.490952 0.252578 0.312601 O\n0.990952 0.747422 0.187399 O\n0.756118 0.913627 0.062898 O\n0.256118 0.086373 0.437102 O\n0.243882 0.586373 0.562898 O\n0.743882 0.413627 0.937102 O\n0.243882 0.086373 0.937102 O\n0.743882 0.913627 0.562898 O\n0.756118 0.413627 0.437102 O\n0.256118 0.586373 0.062898 O\n0.239801 0.847448 0.124472 O\n0.739801 0.152552 0.375528 O\n0.760199 0.652552 0.624472 O\n0.260199 0.347448 0.875528 O\n0.760199 0.152552 0.875528 O\n0.260199 0.847448 0.624472 O\n0.239801 0.347448 0.375528 O\n0.739801 0.652552 0.124472 O\n0.755889 0.158086 0.125131 O\n0.255889 0.841914 0.374869 O\n0.244111 0.341914 0.625131 O\n0.744111 0.658086 0.874869 O\n0.244111 0.841914 0.874869 O\n0.744111 0.158086 0.625131 O\n0.755889 0.658086 0.374869 O\n0.255889 0.341914 0.125131 O\n0.487402 0.017457 0.246870 O\n0.987402 0.982543 0.253130 O\n0.512598 0.482543 0.746870 O\n0.012598 0.517457 0.753130 O\n0.512598 0.982543 0.753130 O\n0.012598 0.017457 0.746870 O\n0.487402 0.517457 0.253130 O\n0.987402 0.482543 0.246870 O\n0.493332 0.238189 0.188707 O\n0.993332 0.761811 0.311293 O\n0.506668 0.261811 0.688707 O\n0.006668 0.738189 0.811293 O\n0.506668 0.761811 0.811293 O\n0.006668 0.238189 0.688707 O\n0.493332 0.738189 0.311293 O\n0.993332 0.261811 0.188707 O\n0.754374 0.162645 0.248533 O\n0.254374 0.837355 0.251467 O\n0.245626 0.337355 0.748533 O\n0.745626 0.662645 0.751467 O\n0.245626 0.837355 0.751467 O\n0.745626 0.162645 0.748533 O\n0.754374 0.662645 0.251467 O\n0.254374 0.337355 0.248533 O\n0.500000 -0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.507132 0.252931 0.062404 O\n0.007132 0.747069 0.437596 O\n0.492868 0.247069 0.562404 O\n0.992868 0.752931 0.937596 O\n0.492868 0.747069 0.937596 O\n0.992868 0.252931 0.562404 O\n0.507132 0.752931 0.437596 O\n0.007132 0.247069 0.062404 O\n0.730187 0.181520 0.000403 O\n0.230187 0.818480 0.499597 O\n0.269813 0.318480 0.500403 O\n0.769813 0.681520 0.999597 O\n0.269813 0.818480 0.999597 O\n0.769813 0.181520 0.500403 O\n0.730187 0.681520 0.499597 O\n0.230187 0.318480 0.000403 O\n0.241246 0.085255 0.061710 O\n0.741246 0.914745 0.438290 O\n0.758754 0.414745 0.561710 O\n0.258754 0.585255 0.938290 O\n0.758754 0.914745 0.938290 O\n0.258754 0.085255 0.561710 O\n0.241246 0.585255 0.438290 O\n0.741246 0.414745 0.061710 O\n0.257987 0.094129 0.188100 O\n0.757987 0.905871 0.311900 O\n0.742013 0.405871 0.688100 O\n0.242013 0.594129 0.811900 O\n0.742013 0.905871 0.811900 O\n0.242013 0.094129 0.688100 O\n0.257987 0.594129 0.311900 O\n0.757987 0.405871 0.188100 O\n-0.000000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.057682635726313,
"density_atomic": 0.07596125881752863,
"volume": 2422.287398396044,
"volume_molar": 7.9279106925625955,
"formula_full": "Ba8 Nb64 O112",
"formula_reduced": "BaNb8O14",
"formula_anonymous": "AB8C14",
"energy": -1742.82485059,
"energy_per_atom": -9.471874187989131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1665.88085059,
"band_gap": 0.3046000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.474000Z",
"spacegroup": 61
},
{
"id": "mp-1232165",
"created_at": "2022-09-04T14:40:57.337453Z",
"structure_string": "Yb4 Mg4 S12\n1.0\n7.067242 0.000000 -2.298386\n0.000000 11.654835 0.000000\n-0.918883 0.000000 6.595727\nYb Mg S\n4 4 12\ndirect\n0.097344 0.000000 0.279720 Yb\n0.902656 0.000000 0.720280 Yb\n0.597344 0.500000 0.279720 Yb\n0.402656 0.500000 0.720280 Yb\n0.000000 0.365841 0.000000 Mg\n0.000000 0.634159 0.000000 Mg\n0.500000 0.865841 0.000000 Mg\n0.500000 0.134159 0.000000 Mg\n0.278562 0.206946 0.156105 S\n0.721438 0.793054 0.843895 S\n0.721438 0.206946 0.843895 S\n0.278562 0.793054 0.156105 S\n0.778562 0.706946 0.156105 S\n0.221438 0.293054 0.843895 S\n0.221438 0.706946 0.843895 S\n0.778562 0.293054 0.156105 S\n0.270296 0.000000 0.715489 S\n0.729704 0.000000 0.284511 S\n0.770296 0.500000 0.715489 S\n0.229704 0.500000 0.284511 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Yb",
"density": 3.759188688256243,
"density_atomic": 0.038560951543064305,
"volume": 518.6594002397553,
"volume_molar": 15.617199573704921,
"formula_full": "Yb4 Mg4 S12",
"formula_reduced": "YbMgS3",
"formula_anonymous": "ABC3",
"energy": -89.17901396000002,
"energy_per_atom": -4.458950698000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.14301396000002,
"band_gap": 1.5952999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.904000Z",
"spacegroup": 12
},
{
"id": "mp-1208963",
"created_at": "2022-09-04T14:40:57.348276Z",
"structure_string": "Sm16 Mg4 Pd4\n1.0\n0.000000 7.055003 7.055003\n7.055003 0.000000 7.055003\n7.055003 7.055003 0.000000\nSm Mg Pd\n16 4 4\ndirect\n0.599026 0.599026 0.599026 Sm\n0.599026 0.599026 0.202922 Sm\n0.599026 0.202922 0.599026 Sm\n0.202922 0.599026 0.599026 Sm\n0.060150 0.439850 0.439850 Sm\n0.439850 0.060150 0.060150 Sm\n0.439850 0.060150 0.439850 Sm\n0.060150 0.439850 0.060150 Sm\n0.439850 0.439850 0.060150 Sm\n0.060150 0.060150 0.439850 Sm\n0.183565 0.816435 0.816435 Sm\n0.816435 0.183565 0.183565 Sm\n0.816435 0.183565 0.816435 Sm\n0.183565 0.816435 0.183565 Sm\n0.816435 0.816435 0.183565 Sm\n0.183565 0.183565 0.816435 Sm\n0.829541 0.829541 0.829541 Mg\n0.829541 0.829541 0.511376 Mg\n0.829541 0.511376 0.829541 Mg\n0.511376 0.829541 0.829541 Mg\n0.392745 0.392745 0.392745 Pd\n0.392745 0.392745 0.821765 Pd\n0.392745 0.821765 0.392745 Pd\n0.821765 0.392745 0.392745 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Sm",
"density": 6.924628025622254,
"density_atomic": 0.03417351391723104,
"volume": 702.298278664831,
"volume_molar": 17.622246206772154,
"formula_full": "Sm16 Mg4 Pd4",
"formula_reduced": "Sm4MgPd",
"formula_anonymous": "ABC4",
"energy": -110.53971824,
"energy_per_atom": -4.605821593333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.53971824,
"band_gap": 0.0438999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.917000Z",
"spacegroup": 216
},
{
"id": "mp-1099246",
"created_at": "2022-09-04T14:40:57.359722Z",
"structure_string": "Mg3 Bi1 O4\n1.0\n4.689807 0.000000 0.000000\n0.000000 4.689807 0.000000\n0.000000 0.000000 4.689807\nMg Bi O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 5.568342740630026,
"density_atomic": 0.07755772749511924,
"volume": 103.14897378218625,
"volume_molar": 7.76472049207344,
"formula_full": "Mg3 Bi1 O4",
"formula_reduced": "Mg3BiO4",
"formula_anonymous": "AB3C4",
"energy": -45.23313111,
"energy_per_atom": -5.65414138875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.48513111,
"band_gap": 0.2036999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.620000Z",
"spacegroup": 221
},
{
"id": "mp-1183599",
"created_at": "2022-09-04T14:40:57.365455Z",
"structure_string": "Ca2 Os6\n1.0\n2.891139 -5.007600 0.000000\n2.891139 5.007600 0.000000\n0.000000 0.000000 4.603400\nCa Os\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.157141 0.314282 0.250000 Os\n0.685718 0.842859 0.250000 Os\n0.157141 0.842859 0.250000 Os\n0.842859 0.685718 0.750000 Os\n0.314282 0.157141 0.750000 Os\n0.842859 0.157141 0.750000 Os\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Os"
],
"chemical_system": "Ca-Os",
"density": 15.217666288738274,
"density_atomic": 0.060018159734078105,
"volume": 133.29299057894352,
"volume_molar": 10.033864394846896,
"formula_full": "Ca2 Os6",
"formula_reduced": "CaOs3",
"formula_anonymous": "AB3",
"energy": -64.54606957,
"energy_per_atom": -8.06825869625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.54606957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.666000Z",
"spacegroup": 194
},
{
"id": "mp-780710",
"created_at": "2022-09-04T14:40:57.373057Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.695773 0.000000 0.000000\n0.000000 5.817278 0.000000\n0.000000 0.000000 10.174312\nLi Mn F\n4 4 16\ndirect\n0.000000 0.837089 0.250000 Li\n0.000000 0.162911 0.750000 Li\n0.500000 0.337089 0.250000 Li\n0.500000 0.662911 0.750000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.238864 0.205962 0.582989 F\n0.238864 0.794038 0.082989 F\n0.210140 0.532090 0.345700 F\n0.210140 0.467910 0.845700 F\n0.289860 0.032090 0.345700 F\n0.289860 0.967910 0.845700 F\n0.261136 0.294038 0.082989 F\n0.261136 0.705962 0.582989 F\n0.738864 0.294038 0.417011 F\n0.738864 0.705962 0.917011 F\n0.710140 0.032090 0.154300 F\n0.710140 0.967910 0.654300 F\n0.789860 0.467910 0.654300 F\n0.789860 0.532090 0.154300 F\n0.761136 0.794038 0.417011 F\n0.761136 0.205962 0.917011 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2949988859167956,
"density_atomic": 0.08635336731091037,
"volume": 277.9277837954989,
"volume_molar": 6.973834313047256,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -131.89744508,
"energy_per_atom": -5.4957268783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.83344508,
"band_gap": 1.8393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.572000Z",
"spacegroup": 60
},
{
"id": "mp-568556",
"created_at": "2022-09-04T14:40:57.376834Z",
"structure_string": "Mg4 B48 C2\n1.0\n8.965906 0.000000 0.000000\n0.000000 8.965906 0.000000\n0.000000 0.000000 5.089139\nMg B C\n4 48 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.250000 Mg\n0.598431 0.805870 0.082916 B\n0.759039 0.077690 0.915348 B\n0.615784 0.371656 0.875736 B\n0.751519 0.735219 0.915079 B\n0.251519 0.764781 0.415079 B\n0.401569 0.194130 0.082916 B\n0.264781 0.751519 0.084921 B\n0.730855 0.407168 0.587507 B\n0.922310 0.759039 0.084652 B\n0.325280 0.920464 0.598591 B\n0.240961 0.922310 0.915348 B\n0.907168 0.230855 0.912493 B\n0.735219 0.248481 0.084921 B\n0.384216 0.628344 0.875736 B\n0.077690 0.240961 0.084652 B\n0.422310 0.740961 0.584652 B\n0.901569 0.305870 0.582916 B\n0.235219 0.251519 0.584921 B\n0.115784 0.128344 0.375736 B\n0.805870 0.401569 0.917084 B\n0.628344 0.615784 0.124264 B\n0.769145 0.907168 0.087507 B\n0.748481 0.235219 0.415079 B\n0.740961 0.577690 0.415348 B\n0.092832 0.769145 0.912493 B\n0.259039 0.422310 0.415348 B\n0.407168 0.269145 0.412493 B\n0.248481 0.264781 0.915079 B\n0.884216 0.871656 0.375736 B\n0.579536 0.174720 0.901409 B\n0.420464 0.825280 0.901409 B\n0.694130 0.901569 0.417084 B\n0.577690 0.259039 0.584652 B\n0.871656 0.115784 0.624264 B\n0.305870 0.098431 0.417084 B\n0.592832 0.730855 0.412493 B\n0.079536 0.325280 0.401409 B\n0.371656 0.384216 0.124264 B\n0.920464 0.674720 0.401409 B\n0.269145 0.592832 0.587507 B\n0.098431 0.694130 0.582916 B\n0.194130 0.598431 0.917084 B\n0.764781 0.748481 0.584921 B\n0.230855 0.092832 0.087507 B\n0.174720 0.420464 0.098591 B\n0.128344 0.884216 0.624264 B\n0.825280 0.579536 0.098591 B\n0.674720 0.079536 0.598591 B\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Mg",
"B",
"C"
],
"chemical_system": "B-C-Mg",
"density": 2.598431862062319,
"density_atomic": 0.13199609532052853,
"volume": 409.1030107282402,
"volume_molar": 4.562362807306023,
"formula_full": "Mg4 B48 C2",
"formula_reduced": "Mg2B24C",
"formula_anonymous": "AB2C24",
"energy": -352.56832667,
"energy_per_atom": -6.529043086481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.56832667,
"band_gap": 2.7342000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.386000Z",
"spacegroup": 118
},
{
"id": "mp-1205437",
"created_at": "2022-09-04T14:40:57.388923Z",
"structure_string": "As2 I4 F12\n1.0\n6.325289 3.630831 0.000000\n-6.325289 3.630831 0.000000\n0.000000 3.630440 15.044194\nAs I F\n2 4 12\ndirect\n0.457615 0.457615 0.281283 As\n0.542385 0.542385 0.718717 As\n0.962752 0.468495 0.586542 I\n0.468495 0.962752 0.586542 I\n0.037248 0.531505 0.413458 I\n0.531505 0.037248 0.413458 I\n0.570024 0.570024 0.169262 F\n0.429976 0.429976 0.830738 F\n0.713542 0.513490 0.304094 F\n0.513490 0.713542 0.304094 F\n0.286458 0.486510 0.695907 F\n0.486510 0.286458 0.695907 F\n0.396986 0.195266 0.265989 F\n0.195266 0.396986 0.265989 F\n0.603014 0.804734 0.734011 F\n0.804734 0.603014 0.734011 F\n0.343323 0.343323 0.397946 F\n0.656677 0.656677 0.602054 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"I",
"F"
],
"chemical_system": "As-F-I",
"density": 2.1277659131563755,
"density_atomic": 0.0260487673202692,
"volume": 691.0115852581533,
"volume_molar": 23.118716851196336,
"formula_full": "As2 I4 F12",
"formula_reduced": "As(IF3)2",
"formula_anonymous": "AB2C6",
"energy": -71.43730827,
"energy_per_atom": -3.9687393483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.89330827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6320759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.131000Z",
"spacegroup": 12
}
]
}