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=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12159",
"results": [
{
"id": "mp-777356",
"created_at": "2022-09-04T14:46:28.857663Z",
"structure_string": "Li4 Bi4 S6 O24\n1.0\n4.989448 7.347583 0.000000\n-4.989448 7.347583 0.000000\n0.000000 4.421102 7.838309\nLi Bi S O\n4 4 6 24\ndirect\n0.650452 0.893200 0.056137 Li\n0.893200 0.650452 0.556137 Li\n0.106800 0.349548 0.443863 Li\n0.349548 0.106800 0.943863 Li\n0.325408 0.846233 0.557496 Bi\n0.846233 0.325408 0.057496 Bi\n0.153767 0.674592 0.942504 Bi\n0.674592 0.153767 0.442504 Bi\n0.762957 0.560779 0.323049 S\n0.560779 0.762957 0.823049 S\n0.085732 0.914268 0.250000 S\n0.914268 0.085732 0.750000 S\n0.439221 0.237043 0.176951 S\n0.237043 0.439221 0.676951 S\n0.912026 0.914395 0.384449 O\n0.914395 0.912026 0.884449 O\n0.886489 0.527828 0.412160 O\n0.660727 0.738279 0.295770 O\n0.860122 0.535108 0.147010 O\n0.527828 0.886489 0.912160 O\n0.213668 0.876157 0.332408 O\n0.654220 0.438037 0.420494 O\n0.738279 0.660727 0.795770 O\n0.535108 0.860122 0.647010 O\n0.876157 0.213668 0.832408 O\n0.561963 0.345780 0.079506 O\n0.438037 0.654220 0.920494 O\n0.123843 0.786332 0.167592 O\n0.464892 0.139878 0.352990 O\n0.261721 0.339273 0.204230 O\n0.345780 0.561963 0.579506 O\n0.786332 0.123843 0.667592 O\n0.472172 0.113511 0.087840 O\n0.139878 0.464892 0.852990 O\n0.339273 0.261721 0.704230 O\n0.113511 0.472172 0.587840 O\n0.085605 0.087974 0.115551 O\n0.087974 0.085605 0.615551 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Bi",
"S",
"O"
],
"chemical_system": "Bi-Li-O-S",
"density": 4.160836681221455,
"density_atomic": 0.06612020926118628,
"volume": 574.7108247932704,
"volume_molar": 9.107867061054664,
"formula_full": "Li4 Bi4 S6 O24",
"formula_reduced": "Li2Bi2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -238.75273703,
"energy_per_atom": -6.2829667639473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.26473703,
"band_gap": 1.8644000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.540000Z",
"spacegroup": 15
},
{
"id": "mp-1095577",
"created_at": "2022-09-04T14:46:29.452184Z",
"structure_string": "Tm4 B3 C4\n1.0\n3.450697 0.000000 0.000000\n-0.012002 3.545352 0.000000\n-1.266003 -0.586409 11.689984\nTm B C\n4 3 4\ndirect\n0.806573 0.023963 0.650674 Tm\n0.193427 0.976037 0.349326 Tm\n0.387345 0.554964 0.860034 Tm\n0.612655 0.445036 0.139966 Tm\n0.000000 0.000000 0.000000 B\n0.267526 0.506210 0.540519 B\n0.732474 0.493790 0.459481 B\n0.888800 0.064651 0.878765 C\n0.111200 0.935349 0.121235 C\n0.313507 0.527384 0.668702 C\n0.686493 0.472616 0.331298 C\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tm",
"B",
"C"
],
"chemical_system": "B-C-Tm",
"density": 8.780372202107701,
"density_atomic": 0.07691527224275498,
"volume": 143.0145103729532,
"volume_molar": 7.829577383530947,
"formula_full": "Tm4 B3 C4",
"formula_reduced": "Tm4B3C4",
"formula_anonymous": "A3B4C4",
"energy": -80.46852094,
"energy_per_atom": -7.3153200854545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.46852094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.416000Z",
"spacegroup": 2
},
{
"id": "mp-1025190",
"created_at": "2022-09-04T14:46:53.046350Z",
"structure_string": "Co2 Ni1 Se4\n1.0\n1.797950 5.992782 0.000000\n-1.797950 5.992782 0.000000\n0.000000 3.015739 5.371230\nCo Ni Se\n2 1 4\ndirect\n0.739047 0.739047 0.279860 Co\n0.260953 0.260953 0.720140 Co\n0.000000 0.000000 0.000000 Ni\n0.875365 0.875365 0.459960 Se\n0.124635 0.124635 0.540040 Se\n0.637791 0.637791 0.020738 Se\n0.362209 0.362209 0.979262 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Co",
"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se",
"density": 7.06410460401085,
"density_atomic": 0.06047671669070588,
"volume": 115.74702435980237,
"volume_molar": 9.957783903512553,
"formula_full": "Co2 Ni1 Se4",
"formula_reduced": "Co2NiSe4",
"formula_anonymous": "AB2C4",
"energy": -37.86585687,
"energy_per_atom": -5.409408124285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.97785687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.269000Z",
"spacegroup": 12
},
{
"id": "mp-756702",
"created_at": "2022-09-04T14:46:20.111316Z",
"structure_string": "Pr2 Br2 O2\n1.0\n10.317292 -2.036982 0.000000\n10.317292 2.036982 0.000000\n9.915123 0.000000 3.505160\nPr Br O\n2 2 2\ndirect\n0.215628 0.215628 0.215628 Pr\n0.784372 0.784372 0.784372 Pr\n0.386754 0.386754 0.386754 Br\n0.613246 0.613246 0.613246 Br\n0.137594 0.137594 0.137594 O\n0.862406 0.862406 0.862406 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Br",
"O"
],
"chemical_system": "Br-O-Pr",
"density": 5.338144190083433,
"density_atomic": 0.04072494385836467,
"volume": 147.32985319432512,
"volume_molar": 14.787351901439358,
"formula_full": "Pr2 Br2 O2",
"formula_reduced": "PrBrO",
"formula_anonymous": "ABC",
"energy": -42.09706044,
"energy_per_atom": -7.01617674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.65506044,
"band_gap": 3.5244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.143000Z",
"spacegroup": 166
},
{
"id": "mp-1215620",
"created_at": "2022-09-04T14:46:26.970617Z",
"structure_string": "Yb2 Y2 Cd2 S8\n1.0\n-3.944149 4.052842 5.663590\n3.944149 -4.052842 5.663590\n3.944149 4.052842 -5.663590\nYb Y Cd S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.621554 0.871554 0.750000 Cd\n0.378446 0.128446 0.250000 Cd\n0.233114 0.741294 0.491820 S\n0.749474 0.741294 0.008180 S\n0.753890 0.738105 0.484215 S\n0.753890 0.269675 0.015785 S\n0.766886 0.258706 0.508180 S\n0.250526 0.258706 0.991820 S\n0.246110 0.261895 0.515785 S\n0.246110 0.730325 0.984215 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Yb",
"Y",
"Cd",
"S"
],
"chemical_system": "Cd-S-Y-Yb",
"density": 4.609473826646619,
"density_atomic": 0.03866012481721666,
"volume": 362.1302327964892,
"volume_molar": 15.577137395371619,
"formula_full": "Yb2 Y2 Cd2 S8",
"formula_reduced": "YbYCdS4",
"formula_anonymous": "ABCD4",
"energy": -74.13563449,
"energy_per_atom": -5.2954024635714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.11163449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.505000Z",
"spacegroup": 74
},
{
"id": "mp-1094694",
"created_at": "2022-09-04T14:46:51.915629Z",
"structure_string": "Mg2 Cd4\n1.0\n2.626726 4.784368 0.000000\n-2.626726 4.784368 0.000000\n0.000000 3.460233 5.255242\nMg Cd\n2 4\ndirect\n0.083790 0.916210 0.250000 Mg\n0.916210 0.083790 0.750000 Mg\n0.247683 0.419891 0.743686 Cd\n0.580109 0.752317 0.756314 Cd\n0.419891 0.247683 0.243686 Cd\n0.752317 0.580109 0.256314 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.26379918742398,
"density_atomic": 0.04542439849403304,
"volume": 132.08760487578414,
"volume_molar": 13.257502486887242,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.2833059,
"energy_per_atom": -1.2138843166666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.2833059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.846000Z",
"spacegroup": 15
},
{
"id": "mp-1105837",
"created_at": "2022-09-04T14:46:19.998493Z",
"structure_string": "La14 Ir6\n1.0\n0.000000 0.000000 -6.479866\n-5.143879 -8.904750 0.000000\n-5.143879 8.904750 0.000000\nLa Ir\n14 6\ndirect\n0.467360 0.333299 0.666701 La\n0.967360 0.666701 0.333299 La\n0.249957 0.125519 0.874481 La\n0.249965 0.748878 0.874465 La\n0.249965 0.125535 0.251122 La\n0.749957 0.874481 0.125519 La\n0.749965 0.251122 0.125535 La\n0.749965 0.874465 0.748878 La\n0.440040 0.540148 0.459852 La\n0.439895 0.919745 0.459933 La\n0.439895 0.540067 0.080255 La\n0.940040 0.459852 0.540148 La\n0.939895 0.080255 0.540067 La\n0.939895 0.459933 0.919745 La\n0.187968 0.811147 0.188853 Ir\n0.187977 0.377691 0.188859 Ir\n0.187977 0.811141 0.622309 Ir\n0.687968 0.188853 0.811147 Ir\n0.687977 0.622309 0.811141 Ir\n0.687977 0.188859 0.377691 Ir\n",
"nsites": 20,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 8.666006534399811,
"density_atomic": 0.033691589433307495,
"volume": 593.6199608388913,
"volume_molar": 17.874314810587457,
"formula_full": "La14 Ir6",
"formula_reduced": "La7Ir3",
"formula_anonymous": "A3B7",
"energy": -133.85157113,
"energy_per_atom": -6.6925785565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.85157113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2825868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.508000Z",
"spacegroup": 186
},
{
"id": "mp-706278",
"created_at": "2022-09-04T14:46:28.900578Z",
"structure_string": "Ca2 P4 H12 O18\n1.0\n5.661597 0.000000 0.000000\n-2.579177 5.741332 0.000000\n-1.381771 -1.305418 11.811777\nCa P H O\n2 4 12 18\ndirect\n0.960286 0.227058 0.897437 Ca\n0.039714 0.772942 0.102563 Ca\n0.469234 0.723111 0.902776 P\n0.530766 0.276889 0.097224 P\n0.735345 0.387375 0.627114 P\n0.264655 0.612625 0.372886 P\n0.562050 0.458780 0.804214 H\n0.437950 0.541220 0.195786 H\n0.313499 0.934864 0.794462 H\n0.686501 0.065136 0.205538 H\n0.355017 0.286536 0.517456 H\n0.644983 0.713464 0.482544 H\n0.971229 0.296024 0.511670 H\n0.028771 0.703976 0.488330 H\n0.945295 0.859196 0.697410 H\n0.054705 0.140804 0.302590 H\n0.142226 0.113761 0.693295 H\n0.857774 0.886239 0.306705 H\n0.238842 0.658743 0.967133 O\n0.761158 0.341257 0.032867 O\n0.745643 0.827753 0.966491 O\n0.254357 0.172247 0.033509 O\n0.405825 0.483910 0.827440 O\n0.594175 0.516090 0.172560 O\n0.479636 0.914865 0.818632 O\n0.520364 0.085135 0.181368 O\n0.777559 0.397444 0.755788 O\n0.222441 0.602556 0.244212 O\n0.428944 0.239643 0.587247 O\n0.571056 0.760357 0.412753 O\n0.878498 0.241393 0.579015 O\n0.121502 0.758607 0.420985 O\n0.824006 0.626744 0.580773 O\n0.175994 0.373256 0.419227 O\n0.066291 0.002482 0.747837 O\n0.933709 0.997518 0.252163 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.18036674347078,
"density_atomic": 0.09376389674268157,
"volume": 383.9430873782436,
"volume_molar": 6.42266476672434,
"formula_full": "Ca2 P4 H12 O18",
"formula_reduced": "CaP2(H2O3)3",
"formula_anonymous": "AB2C6D9",
"energy": -232.75918585000005,
"energy_per_atom": -6.465532940277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.39318585,
"band_gap": 5.5328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.397000Z",
"spacegroup": 2
},
{
"id": "mp-1202742",
"created_at": "2022-09-04T14:46:26.008088Z",
"structure_string": "Nd8 B8 O22 F4\n1.0\n2.370748 6.989239 0.000000\n-2.370748 6.989239 0.000000\n0.000000 0.265922 14.047050\nNd B O F\n8 8 22 4\ndirect\n0.465484 0.417858 0.370595 Nd\n0.582142 0.534516 0.129405 Nd\n0.534516 0.582142 0.629405 Nd\n0.417858 0.465484 0.870595 Nd\n0.741873 0.699785 0.371418 Nd\n0.300215 0.258127 0.128582 Nd\n0.258127 0.300215 0.628582 Nd\n0.699785 0.741873 0.871418 Nd\n0.072939 0.112272 0.285144 B\n0.887728 0.927061 0.214856 B\n0.927061 0.887728 0.714856 B\n0.112272 0.072939 0.785144 B\n0.858061 0.953080 0.526682 B\n0.046920 0.141939 0.973318 B\n0.141939 0.046920 0.473318 B\n0.953080 0.858061 0.026682 B\n0.961720 0.213384 0.392931 O\n0.786616 0.038280 0.107069 O\n0.038280 0.786616 0.607069 O\n0.213384 0.961720 0.892931 O\n0.646794 0.010626 0.257376 O\n0.989374 0.353206 0.242624 O\n0.353206 0.989374 0.742624 O\n0.010626 0.646794 0.757376 O\n0.585958 0.254192 0.536404 O\n0.745808 0.414042 0.963596 O\n0.414042 0.745808 0.463596 O\n0.254192 0.585958 0.036404 O\n0.855837 0.144163 0.250000 O\n0.144163 0.855837 0.750000 O\n0.945484 0.828477 0.437712 O\n0.171523 0.054516 0.062288 O\n0.054516 0.171523 0.562288 O\n0.828477 0.945484 0.937712 O\n0.378023 0.821381 0.274764 O\n0.178619 0.621977 0.225236 O\n0.621977 0.178619 0.725236 O\n0.821381 0.378023 0.774764 O\n0.292561 0.246553 0.424377 F\n0.753447 0.707439 0.075623 F\n0.707439 0.753447 0.575623 F\n0.246553 0.292561 0.924377 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Nd",
"B",
"O",
"F"
],
"chemical_system": "B-F-Nd-O",
"density": 5.951412035325237,
"density_atomic": 0.09022333619271498,
"volume": 465.5114937258467,
"volume_molar": 6.674704144321204,
"formula_full": "Nd8 B8 O22 F4",
"formula_reduced": "Nd4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -356.31400604,
"energy_per_atom": -8.48366681047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.35200604,
"band_gap": 5.1175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.592000Z",
"spacegroup": 15
},
{
"id": "mp-559313",
"created_at": "2022-09-04T14:46:20.018033Z",
"structure_string": "Si8 O16\n1.0\n4.543348 -5.171720 0.000000\n4.543348 5.171720 0.000000\n0.000000 0.000000 9.068713\nSi O\n8 16\ndirect\n0.306858 0.039502 0.909544 Si\n0.460498 0.193142 0.590456 Si\n0.039502 0.306858 0.090456 Si\n0.193142 0.460498 0.409544 Si\n0.960498 0.693142 0.909544 Si\n0.693142 0.960498 0.090456 Si\n0.806858 0.539502 0.590456 Si\n0.539502 0.806858 0.409544 Si\n0.806924 0.806924 0.000000 O\n0.632704 0.867296 0.250000 O\n0.693076 0.693076 0.500000 O\n0.333034 0.666966 0.386723 O\n0.132704 0.367296 0.250000 O\n0.867296 0.632704 0.750000 O\n0.193076 0.193076 0.000000 O\n0.367296 0.132704 0.750000 O\n0.000000 0.500000 0.000000 O\n0.166966 0.833034 0.886723 O\n0.666966 0.333034 0.613277 O\n0.833034 0.166966 0.113277 O\n0.306924 0.306924 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8728949982061982,
"density_atomic": 0.05631506389420564,
"volume": 426.17371517302684,
"volume_molar": 10.69365875410048,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.75918427,
"energy_per_atom": -8.364966011249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.76718427,
"band_gap": 5.5709,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.719000Z",
"spacegroup": 64
},
{
"id": "mp-11569",
"created_at": "2022-09-04T14:46:26.010787Z",
"structure_string": "Sm1 Tl3\n1.0\n4.818359 0.000000 0.000000\n0.000000 4.818359 0.000000\n0.000000 0.000000 4.818359\nSm Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Tl"
],
"chemical_system": "Sm-Tl",
"density": 11.333558900735573,
"density_atomic": 0.035757119605425956,
"volume": 111.86583382944025,
"volume_molar": 16.841794938891475,
"formula_full": "Sm1 Tl3",
"formula_reduced": "SmTl3",
"formula_anonymous": "AB3",
"energy": -12.90954674,
"energy_per_atom": -3.227386685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.90954674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.180000Z",
"spacegroup": 221
},
{
"id": "mp-4721",
"created_at": "2022-09-04T14:46:20.027212Z",
"structure_string": "Rb4 Sb12 Se20\n1.0\n13.400758 0.000000 0.000000\n0.000000 8.887710 0.000000\n0.000000 7.658113 9.784580\nRb Sb Se\n4 12 20\ndirect\n0.751667 0.322634 0.302383 Rb\n0.251667 0.677366 0.197617 Rb\n0.248333 0.677366 0.697617 Rb\n0.748333 0.322634 0.802383 Rb\n0.041077 0.186174 0.821730 Sb\n0.541077 0.813826 0.678270 Sb\n0.958923 0.813826 0.178270 Sb\n0.458923 0.186174 0.321730 Sb\n0.059823 0.141219 0.540070 Sb\n0.559823 0.858781 0.959930 Sb\n0.940177 0.858781 0.459930 Sb\n0.440177 0.141219 0.040070 Sb\n0.597747 0.753683 0.369579 Sb\n0.097747 0.246317 0.130421 Sb\n0.402253 0.246317 0.630421 Sb\n0.902253 0.753683 0.869579 Sb\n0.811053 0.821725 0.035655 Se\n0.311053 0.178275 0.464345 Se\n0.188947 0.178275 0.964345 Se\n0.688947 0.821725 0.535655 Se\n0.085789 0.824783 0.901418 Se\n0.585789 0.175217 0.598582 Se\n0.914211 0.175217 0.098582 Se\n0.414211 0.824783 0.401418 Se\n0.878445 0.109989 0.644154 Se\n0.378445 0.890011 0.855846 Se\n0.121555 0.890011 0.355846 Se\n0.621555 0.109989 0.144154 Se\n0.144669 0.357071 0.594947 Se\n0.644669 0.642929 0.905053 Se\n0.855331 0.642929 0.405053 Se\n0.355331 0.357071 0.094947 Se\n0.481798 0.401682 0.786074 Se\n0.981798 0.598318 0.713926 Se\n0.518202 0.598318 0.213926 Se\n0.018202 0.401682 0.286074 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 4.8193206679692135,
"density_atomic": 0.030891647634948238,
"volume": 1165.3635450403299,
"volume_molar": 19.494398068904076,
"formula_full": "Rb4 Sb12 Se20",
"formula_reduced": "RbSb3Se5",
"formula_anonymous": "AB3C5",
"energy": -148.9533646,
"energy_per_atom": -4.137593461111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.5133646,
"band_gap": 1.2199999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0091311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.661000Z",
"spacegroup": 14
}
]
}