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=elements&page=10216",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10214",
"results": [
{
"id": "mp-1110697",
"created_at": "2022-09-04T14:47:17.296755Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n0.000000 5.708730 5.708730\n5.708730 0.000000 5.708730\n5.708730 5.708730 0.000000\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.755362 0.244638 0.244638 Br\n0.244638 0.244638 0.755362 Br\n0.244638 0.755362 0.755362 Br\n0.244638 0.755362 0.244638 Br\n0.755362 0.244638 0.755362 Br\n0.755362 0.755362 0.244638 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Y",
"Br"
],
"chemical_system": "Br-Na-Rb-Y",
"density": 3.4017390790913313,
"density_atomic": 0.026875187013491817,
"volume": 372.09043401185727,
"volume_molar": 22.407809690688957,
"formula_full": "Rb2 Na1 Y1 Br6",
"formula_reduced": "Rb2NaYBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.7816978,
"energy_per_atom": -4.0781697800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.5776978,
"band_gap": 4.191800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.097000Z",
"spacegroup": 225
},
{
"id": "mp-1110696",
"created_at": "2022-09-04T14:47:17.777478Z",
"structure_string": "Rb2 Na1 Y1 Cl6\n1.0\n0.000000 5.400989 5.400989\n5.400989 0.000000 5.400989\n5.400989 5.400989 0.000000\nRb Na Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.755819 0.244181 0.244181 Cl\n0.244181 0.244181 0.755819 Cl\n0.244181 0.755819 0.755819 Cl\n0.244181 0.755819 0.244181 Cl\n0.755819 0.244181 0.755819 Cl\n0.755819 0.755819 0.244181 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Y",
"Cl"
],
"chemical_system": "Cl-Na-Rb-Y",
"density": 2.611475884624978,
"density_atomic": 0.031735849360920707,
"volume": 315.10106713305515,
"volume_molar": 18.975829799014676,
"formula_full": "Rb2 Na1 Y1 Cl6",
"formula_reduced": "Rb2NaYCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.45488446,
"energy_per_atom": -4.545488446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.77088446,
"band_gap": 5.1042,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.004000Z",
"spacegroup": 225
},
{
"id": "mp-13926",
"created_at": "2022-09-04T14:43:36.832829Z",
"structure_string": "Rb2 Na1 Y1 F6\n1.0\n0.000000 4.513424 4.513424\n4.513424 0.000000 4.513424\n4.513424 4.513424 0.000000\nRb Na Y F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.757504 0.242496 0.242496 F\n0.242496 0.242496 0.757504 F\n0.242496 0.757504 0.757504 F\n0.242496 0.757504 0.242496 F\n0.757504 0.242496 0.757504 F\n0.757504 0.757504 0.242496 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Y",
"F"
],
"chemical_system": "F-Na-Rb-Y",
"density": 3.5834062433137364,
"density_atomic": 0.05438155259782607,
"volume": 183.88588634006294,
"volume_molar": 11.073866913172202,
"formula_full": "Rb2 Na1 Y1 F6",
"formula_reduced": "Rb2NaYF6",
"formula_anonymous": "ABC2D6",
"energy": -56.98446809,
"energy_per_atom": -5.698446809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.21246809,
"band_gap": 6.4476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.185000Z",
"spacegroup": 225
},
{
"id": "mp-1110767",
"created_at": "2022-09-04T14:46:36.653894Z",
"structure_string": "Rb2 Na1 Y1 I6\n1.0\n0.000000 6.165366 6.165366\n6.165366 0.000000 6.165366\n6.165366 6.165366 0.000000\nRb Na Y I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.754961 0.245039 0.245039 I\n0.245039 0.245039 0.754961 I\n0.245039 0.754961 0.754961 I\n0.245039 0.754961 0.245039 I\n0.754961 0.245039 0.754961 I\n0.754961 0.754961 0.245039 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Y",
"I"
],
"chemical_system": "I-Na-Rb-Y",
"density": 3.6995622551035785,
"density_atomic": 0.021335037720827364,
"volume": 468.71255307123045,
"volume_molar": 28.2265297057392,
"formula_full": "Rb2 Na1 Y1 I6",
"formula_reduced": "Rb2NaYI6",
"formula_anonymous": "ABC2D6",
"energy": -35.237758830000004,
"energy_per_atom": -3.5237758830000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.96375883,
"band_gap": 3.1384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.545000Z",
"spacegroup": 225
},
{
"id": "mp-1205802",
"created_at": "2022-09-04T14:40:56.211983Z",
"structure_string": "Rb2 Na1 Yb1 F6\n1.0\n-4.479892 -4.479892 0.000000\n-4.479892 0.000000 -4.479892\n0.000000 -4.479892 -4.479892\nRb Na Yb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Yb\n0.754810 0.754810 0.245190 F\n0.245190 0.245190 0.754810 F\n0.754810 0.245190 0.754810 F\n0.245190 0.754810 0.245190 F\n0.245190 0.754810 0.754810 F\n0.754810 0.245190 0.245190 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Yb",
"F"
],
"chemical_system": "F-Na-Rb-Yb",
"density": 4.441417761233013,
"density_atomic": 0.055611853692170816,
"volume": 179.81777869432585,
"volume_molar": 10.828879744477591,
"formula_full": "Rb2 Na1 Yb1 F6",
"formula_reduced": "Rb2NaYbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.64954542,
"energy_per_atom": -4.764954542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87754541999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0001533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.818000Z",
"spacegroup": 225
},
{
"id": "mp-559795",
"created_at": "2022-09-04T14:41:55.696357Z",
"structure_string": "Rb14 Na2 Zn4 O12\n1.0\n7.209495 0.000000 0.000000\n-3.081939 9.088399 0.000000\n-0.398584 -3.455000 10.901381\nRb Na Zn O\n14 2 4 12\ndirect\n0.952483 0.664851 0.592701 Rb\n0.563553 0.339155 0.019143 Rb\n0.034830 0.516356 0.188308 Rb\n0.475825 0.484225 0.686737 Rb\n0.436447 0.660845 0.980857 Rb\n0.047517 0.335149 0.407299 Rb\n0.524175 0.515775 0.313263 Rb\n0.028555 0.868238 0.365338 Rb\n0.206711 0.929073 0.908197 Rb\n0.488521 0.123348 0.683572 Rb\n0.793289 0.070927 0.091803 Rb\n0.511479 0.876652 0.316428 Rb\n0.965170 0.483644 0.811692 Rb\n0.971445 0.131762 0.634662 Rb\n0.306520 0.114619 0.215429 Na\n0.693480 0.885381 0.784571 Na\n0.580845 0.254341 0.438493 Zn\n0.419155 0.745659 0.561507 Zn\n0.092848 0.248350 0.941020 Zn\n0.907152 0.751650 0.058980 Zn\n0.186594 0.826490 0.120216 O\n0.229031 0.664495 0.416433 O\n0.185525 0.255700 0.105077 O\n0.770969 0.335505 0.583567 O\n0.300296 0.172641 0.444497 O\n0.718661 0.680747 0.163767 O\n0.814475 0.744300 0.894923 O\n0.656561 0.248704 0.276480 O\n0.813406 0.173510 0.879784 O\n0.343439 0.751296 0.723520 O\n0.281339 0.319253 0.836233 O\n0.699704 0.827359 0.555503 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Zn",
"O"
],
"chemical_system": "Na-O-Rb-Zn",
"density": 3.9431339982535203,
"density_atomic": 0.0447998159442484,
"volume": 714.2886488601367,
"volume_molar": 13.442333708456117,
"formula_full": "Rb14 Na2 Zn4 O12",
"formula_reduced": "Rb7NaZn2O6",
"formula_anonymous": "AB2C6D7",
"energy": -127.2558023,
"energy_per_atom": -3.976743821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.0118023,
"band_gap": 1.5415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.472000Z",
"spacegroup": 2
},
{
"id": "mp-1110605",
"created_at": "2022-09-04T14:47:35.621224Z",
"structure_string": "Rb2 Nb1 Ag1 F6\n1.0\n0.000000 4.556372 4.556372\n4.556372 0.000000 4.556372\n4.556372 4.556372 0.000000\nRb Nb Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.768476 0.231524 0.231524 F\n0.231524 0.231524 0.768476 F\n0.231524 0.768476 0.768476 F\n0.231524 0.768476 0.231524 F\n0.768476 0.231524 0.768476 F\n0.768476 0.768476 0.231524 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"F"
],
"chemical_system": "Ag-F-Nb-Rb",
"density": 4.263146115942126,
"density_atomic": 0.05285821356162514,
"volume": 189.18535694251992,
"volume_molar": 11.393008492386983,
"formula_full": "Rb2 Nb1 Ag1 F6",
"formula_reduced": "Rb2NbAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.59301425,
"energy_per_atom": -5.259301425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.82101425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.019000Z",
"spacegroup": 225
},
{
"id": "mp-14636",
"created_at": "2022-09-04T14:45:06.733268Z",
"structure_string": "Rb4 Nb2 Ag2 S8\n1.0\n0.000000 6.981018 12.049827\n2.990764 0.000000 12.049827\n2.990764 6.981018 0.000000\nRb Nb Ag S\n4 2 2 8\ndirect\n0.070978 0.070978 0.429022 Rb\n0.179022 0.179022 0.820978 Rb\n0.429022 0.429022 0.070978 Rb\n0.820978 0.820978 0.179022 Rb\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.060946 0.827778 0.742108 S\n0.369169 0.742108 0.827778 S\n0.742108 0.369169 0.060946 S\n0.827778 0.060946 0.369169 S\n0.189054 0.422222 0.507892 S\n0.422222 0.189054 0.880831 S\n0.507892 0.880831 0.189054 S\n0.880831 0.507892 0.422222 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"S"
],
"chemical_system": "Ag-Nb-Rb-S",
"density": 3.2999813523528188,
"density_atomic": 0.03179862001547612,
"volume": 503.16648937007125,
"volume_molar": 18.93837140438508,
"formula_full": "Rb4 Nb2 Ag2 S8",
"formula_reduced": "Rb2NbAgS4",
"formula_anonymous": "ABC2D4",
"energy": -83.1306102,
"energy_per_atom": -5.1956631375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.1066102,
"band_gap": 2.1794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.911000Z",
"spacegroup": 70
},
{
"id": "mp-9764",
"created_at": "2022-09-04T14:47:42.328944Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n0.000000 7.183556 12.467706\n3.077765 0.000000 12.467706\n3.077765 7.183556 0.000000\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.319547 0.319547 0.680453 Rb\n0.930453 0.930453 0.569547 Rb\n0.680453 0.680453 0.319547 Rb\n0.569547 0.569547 0.930453 Rb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Ag\n0.372317 0.013207 0.925385 Se\n0.560909 0.324615 0.236793 Se\n0.236793 0.877683 0.560909 Se\n0.324615 0.560909 0.877683 Se\n0.689091 0.925385 0.013207 Se\n0.925385 0.689091 0.372317 Se\n0.013207 0.372317 0.689091 Se\n0.877683 0.236793 0.324615 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"Se"
],
"chemical_system": "Ag-Nb-Rb-Se",
"density": 4.141827493418777,
"density_atomic": 0.02902207740255468,
"volume": 551.3044355188575,
"volume_molar": 20.750205701918148,
"formula_full": "Rb4 Nb2 Ag2 Se8",
"formula_reduced": "Rb2NbAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -76.43562881999999,
"energy_per_atom": -4.777226801249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.65962882,
"band_gap": 1.7584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.693000Z",
"spacegroup": 70
},
{
"id": "mp-662241",
"created_at": "2022-09-04T14:43:03.028437Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n0.000000 7.183556 12.467706\n3.077765 0.000000 12.467706\n3.077765 7.183556 0.000000\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.559891 0.554826 0.191682 Rb\n0.438677 0.448026 0.806010 Rb\n0.194920 0.191339 0.551300 Rb\n0.796731 0.812623 0.452110 Rb\n0.617169 0.632378 0.633650 Nb\n0.367982 0.379640 0.383164 Nb\n0.118883 0.127643 0.130160 Ag\n0.877736 0.876220 0.873402 Ag\n0.801310 0.559371 0.246933 Se\n0.106803 0.755622 0.434980 Se\n0.436113 0.203293 0.112051 Se\n0.760210 0.105229 0.197816 Se\n0.881037 0.253660 0.573072 Se\n0.249620 0.882826 0.802287 Se\n0.557926 0.808272 0.894934 Se\n0.196049 0.435816 0.758007 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"Se"
],
"chemical_system": "Ag-Nb-Rb-Se",
"density": 4.141827493418777,
"density_atomic": 0.02902207740255468,
"volume": 551.3044355188575,
"volume_molar": 20.750205701918148,
"formula_full": "Rb4 Nb2 Ag2 Se8",
"formula_reduced": "Rb2NbAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -76.34585048,
"energy_per_atom": -4.771615655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.56985048,
"band_gap": 1.7691,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.775000Z",
"spacegroup": 9
},
{
"id": "mp-560765",
"created_at": "2022-09-04T14:44:18.569540Z",
"structure_string": "Rb4 Nb35 Al2 O70\n1.0\n3.970992 -6.877959 0.000000\n3.970992 6.877959 0.000000\n0.000000 0.000000 26.966036\nRb Nb Al O\n4 35 2 70\ndirect\n0.333333 0.666667 0.964340 Rb\n0.000000 0.000000 0.321980 Rb\n0.000000 0.000000 0.678020 Rb\n0.666667 0.333333 0.035660 Rb\n0.871145 0.267746 0.907518 Nb\n0.000000 0.000000 0.186338 Nb\n0.807296 0.025403 0.456387 Nb\n0.548804 0.859475 0.816168 Nb\n0.888267 0.530592 0.270339 Nb\n0.930006 0.530562 0.632879 Nb\n0.333333 0.666667 0.537188 Nb\n0.000000 0.000000 0.813662 Nb\n0.689329 0.548804 0.183832 Nb\n0.399444 0.930006 0.367121 Nb\n0.025403 0.218107 0.543613 Nb\n0.396601 0.128855 0.907518 Nb\n0.469438 0.399444 0.632879 Nb\n0.140525 0.689329 0.816168 Nb\n0.128855 0.732254 0.092482 Nb\n0.069994 0.469438 0.367121 Nb\n0.000000 0.000000 0.000000 Nb\n0.310671 0.451196 0.816168 Nb\n0.530562 0.600556 0.367121 Nb\n0.111733 0.469408 0.729661 Nb\n0.666667 0.333333 0.462812 Nb\n0.600556 0.069994 0.632879 Nb\n0.451196 0.140525 0.183832 Nb\n0.732254 0.603399 0.907518 Nb\n0.357675 0.888267 0.729661 Nb\n0.267746 0.396601 0.092482 Nb\n0.781893 0.807296 0.543613 Nb\n0.603399 0.871145 0.092482 Nb\n0.974597 0.781893 0.456387 Nb\n0.642325 0.111733 0.270339 Nb\n0.218107 0.192704 0.456387 Nb\n0.192704 0.974597 0.543613 Nb\n0.530592 0.642325 0.729661 Nb\n0.469408 0.357675 0.270339 Nb\n0.859475 0.310671 0.183832 Nb\n0.333333 0.666667 0.206646 Al\n0.666667 0.333333 0.793354 Al\n0.900384 0.538560 0.137933 O\n0.538560 0.638176 0.862067 O\n0.569994 0.863263 0.328368 O\n0.236374 0.201809 0.590011 O\n0.869242 0.302645 0.318296 O\n0.160864 0.923719 0.771152 O\n0.430006 0.136737 0.671632 O\n0.034565 0.236374 0.409989 O\n0.302645 0.433403 0.681704 O\n0.863263 0.293269 0.671632 O\n0.762855 0.839136 0.771152 O\n0.210024 0.204655 0.044540 O\n0.237145 0.160864 0.228848 O\n0.893013 0.505140 0.937411 O\n0.763626 0.798191 0.409989 O\n0.489451 0.581880 0.227351 O\n0.433403 0.130758 0.318296 O\n0.510549 0.418120 0.772649 O\n0.064349 0.238536 0.144434 O\n0.427322 0.163200 0.500151 O\n0.136737 0.706731 0.328368 O\n0.666667 0.333333 0.859483 O\n0.461440 0.361824 0.137933 O\n0.099616 0.461440 0.862067 O\n0.795345 0.005369 0.044540 O\n0.572678 0.836800 0.499849 O\n0.505140 0.612127 0.062589 O\n0.293269 0.430006 0.328368 O\n0.495287 0.400315 0.414785 O\n0.965435 0.763626 0.590011 O\n0.666667 0.333333 0.598063 O\n0.638176 0.099616 0.137933 O\n0.706731 0.569994 0.671632 O\n0.106987 0.494860 0.062589 O\n0.566597 0.869242 0.681704 O\n0.798191 0.034565 0.590011 O\n0.612127 0.106987 0.937411 O\n0.387873 0.893013 0.062589 O\n0.130758 0.697355 0.681704 O\n0.581880 0.092428 0.772649 O\n0.907572 0.489451 0.772649 O\n0.836800 0.264122 0.500151 O\n0.333333 0.666667 0.401937 O\n0.504713 0.599685 0.585215 O\n0.825814 0.064349 0.855566 O\n0.238536 0.174186 0.855566 O\n0.400315 0.905029 0.585215 O\n0.174186 0.935651 0.144434 O\n0.599685 0.094971 0.414785 O\n0.264122 0.427322 0.499849 O\n0.697355 0.566597 0.318296 O\n0.076281 0.237145 0.771152 O\n0.994631 0.789976 0.044540 O\n0.789976 0.795345 0.955460 O\n0.361824 0.900384 0.862067 O\n0.735878 0.572678 0.500151 O\n0.005369 0.210024 0.955460 O\n0.761464 0.825814 0.144434 O\n0.163200 0.735878 0.499849 O\n0.905029 0.504713 0.414785 O\n0.204655 0.994631 0.955460 O\n0.092428 0.510549 0.227351 O\n0.494860 0.387873 0.937411 O\n0.839136 0.076281 0.228848 O\n0.333333 0.666667 0.140517 O\n0.201809 0.965435 0.409989 O\n0.418120 0.907572 0.227351 O\n0.935651 0.761464 0.855566 O\n0.094971 0.495287 0.585215 O\n0.923719 0.762855 0.228848 O\n",
"nsites": 111,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Nb-O-Rb",
"density": 5.3744684501395765,
"density_atomic": 0.07535590299485849,
"volume": 1473.0100176435215,
"volume_molar": 7.9915978983237554,
"formula_full": "Rb4 Nb35 Al2 O70",
"formula_reduced": "Rb4Nb35Al2O70",
"formula_anonymous": "A2B4C35D70",
"energy": -1031.13532144,
"energy_per_atom": -9.28950740036036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.04532144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1633608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.042000Z",
"spacegroup": 147
},
{
"id": "mp-683902",
"created_at": "2022-09-04T14:45:09.505583Z",
"structure_string": "Rb6 Nb4 As2 Se22\n1.0\n6.923488 7.737724 0.000000\n-6.923488 7.737724 0.000000\n0.000000 1.527657 10.130564\nRb Nb As Se\n6 4 2 22\ndirect\n0.511954 0.356394 0.931121 Rb\n0.988851 0.147953 0.014735 Rb\n0.752277 0.887422 0.685458 Rb\n0.356394 0.511954 0.431121 Rb\n0.887422 0.752277 0.185458 Rb\n0.147953 0.988851 0.514735 Rb\n0.794271 0.247915 0.413653 Nb\n0.247915 0.794271 0.913653 Nb\n0.497929 0.909545 0.099249 Nb\n0.909545 0.497929 0.599249 Nb\n0.127533 0.448806 0.860051 As\n0.448806 0.127533 0.360051 As\n0.575210 0.664097 0.159509 Se\n0.399393 0.896291 0.713840 Se\n0.351868 0.021240 0.899002 Se\n0.279827 0.599911 0.758472 Se\n0.823586 0.233538 0.667721 Se\n0.902686 0.533652 0.852163 Se\n0.664097 0.575210 0.659509 Se\n0.533652 0.902686 0.352163 Se\n0.233538 0.823586 0.167721 Se\n0.034710 0.870574 0.855413 Se\n0.220086 0.609443 0.104802 Se\n0.680901 0.021805 0.014482 Se\n0.109890 0.322007 0.673195 Se\n0.726751 0.524044 0.438274 Se\n0.870574 0.034710 0.355413 Se\n0.524044 0.726751 0.938274 Se\n0.896291 0.399393 0.213840 Se\n0.609443 0.220086 0.604802 Se\n0.322007 0.109890 0.173195 Se\n0.021240 0.351868 0.399002 Se\n0.599911 0.279827 0.258472 Se\n0.021805 0.680901 0.514482 Se\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"As",
"Se"
],
"chemical_system": "As-Nb-Rb-Se",
"density": 4.239804284426313,
"density_atomic": 0.03132399300958155,
"volume": 1085.4299446944678,
"volume_molar": 19.225329153144415,
"formula_full": "Rb6 Nb4 As2 Se22",
"formula_reduced": "Rb3Nb2AsSe11",
"formula_anonymous": "AB2C3D11",
"energy": -167.83914216,
"energy_per_atom": -4.936445357647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.45514216,
"band_gap": 1.1729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.875000Z",
"spacegroup": 9
}
]
}