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_gap_direct&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12130",
"results": [
{
"id": "mp-1214613",
"created_at": "2022-09-04T14:42:24.137617Z",
"structure_string": "Ba2 Y1 Cu3 O8\n1.0\n3.932406 0.000000 0.000000\n0.000000 3.932406 0.000000\n0.000000 0.000000 11.573962\nBa Y Cu O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168715 Ba\n0.500000 0.500000 0.831285 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.346120 Cu\n0.000000 0.000000 0.653880 Cu\n0.500000 0.000000 0.379395 O\n0.500000 0.000000 0.620605 O\n0.000000 0.500000 0.379395 O\n0.000000 0.500000 0.620605 O\n0.000000 0.000000 0.172440 O\n0.000000 0.000000 0.827560 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 6.329328487189552,
"density_atomic": 0.07822206618936918,
"volume": 178.9776297407838,
"volume_molar": 7.698774851358303,
"formula_full": "Ba2 Y1 Cu3 O8",
"formula_reduced": "Ba2YCu3O8",
"formula_anonymous": "AB2C3D8",
"energy": -90.91888092,
"energy_per_atom": -6.494205780000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.42288092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.278000Z",
"spacegroup": 123
},
{
"id": "mp-1235446",
"created_at": "2022-09-04T14:42:24.150307Z",
"structure_string": "Cs1 Li1 Ac1 O3\n1.0\n4.923719 0.301948 0.300440\n0.303671 4.925101 0.302392\n0.299992 0.300226 4.920186\nCs Li Ac O\n1 1 1 3\ndirect\n0.059211 0.059142 0.059154 Cs\n0.747139 0.747096 0.747600 Li\n0.462508 0.462432 0.462543 Ac\n0.505919 0.506010 0.968806 O\n0.506439 0.968820 0.505952 O\n0.968780 0.506497 0.505942 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Ac",
"O"
],
"chemical_system": "Ac-Cs-Li-O",
"density": 5.836543160638298,
"density_atomic": 0.05083611561534371,
"volume": 118.02632690112615,
"volume_molar": 11.846185899739273,
"formula_full": "Cs1 Li1 Ac1 O3",
"formula_reduced": "CsLiAcO3",
"formula_anonymous": "ABCD3",
"energy": -35.54791948,
"energy_per_atom": -5.924653246666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.48691948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.773000Z",
"spacegroup": 160
},
{
"id": "mp-20293",
"created_at": "2022-09-04T14:42:24.163629Z",
"structure_string": "Sm4 Ge4 Pt4\n1.0\n4.439170 0.000000 0.000000\n0.000000 7.204838 0.000000\n0.000000 0.000000 7.700774\nSm Ge Pt\n4 4 4\ndirect\n0.750000 0.996612 0.293509 Sm\n0.250000 0.003388 0.706491 Sm\n0.250000 0.503388 0.793509 Sm\n0.750000 0.496612 0.206491 Sm\n0.750000 0.806517 0.911774 Ge\n0.250000 0.693483 0.411774 Ge\n0.250000 0.193483 0.088226 Ge\n0.750000 0.306517 0.588226 Ge\n0.750000 0.204052 0.916180 Pt\n0.250000 0.295948 0.416180 Pt\n0.250000 0.795948 0.083820 Pt\n0.750000 0.704052 0.583820 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Sm",
"density": 11.274888642322628,
"density_atomic": 0.04872152472770298,
"volume": 246.2977106538872,
"volume_molar": 12.360329020195502,
"formula_full": "Sm4 Ge4 Pt4",
"formula_reduced": "SmGePt",
"formula_anonymous": "ABC",
"energy": -74.75859289,
"energy_per_atom": -6.229882740833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.75859289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.364000Z",
"spacegroup": 62
},
{
"id": "mp-1183718",
"created_at": "2022-09-04T14:42:24.166005Z",
"structure_string": "Co3 Os1\n1.0\n-1.787958 1.787958 3.564869\n1.787958 -1.787958 3.564869\n1.787958 1.787958 -3.564869\nCo Os\n3 1\ndirect\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"Os"
],
"chemical_system": "Co-Os",
"density": 13.37001756933467,
"density_atomic": 0.08774892388473927,
"volume": 45.584604607278315,
"volume_molar": 6.862922635849364,
"formula_full": "Co3 Os1",
"formula_reduced": "Co3Os",
"formula_anonymous": "AB3",
"energy": -32.06060238,
"energy_per_atom": -8.015150595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.06060238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1107935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.121000Z",
"spacegroup": 139
},
{
"id": "mp-21185",
"created_at": "2022-09-04T14:42:24.167627Z",
"structure_string": "Cd6 P4\n1.0\n6.266167 0.000000 0.000000\n0.000000 6.266167 0.000000\n0.000000 0.000000 6.266167\nCd P\n6 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.250000 0.750000 0.750000 P\n0.750000 0.750000 0.250000 P\n0.750000 0.250000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Cd",
"P"
],
"chemical_system": "Cd-P",
"density": 5.388185535810234,
"density_atomic": 0.040643781194168095,
"volume": 246.0401002610181,
"volume_molar": 14.816881163763636,
"formula_full": "Cd6 P4",
"formula_reduced": "Cd3P2",
"formula_anonymous": "A2B3",
"energy": -25.736112310000003,
"energy_per_atom": -2.573611231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.736112310000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.949000Z",
"spacegroup": 224
},
{
"id": "mp-850023",
"created_at": "2022-09-04T14:42:24.140791Z",
"structure_string": "Li14 Fe10 O2 F30\n1.0\n9.962431 0.000000 0.000000\n-3.473217 9.452976 0.000000\n-3.134175 -4.514546 8.799344\nLi Fe O F\n14 10 2 30\ndirect\n0.887670 0.146214 0.250041 Li\n0.515169 0.006755 0.046318 Li\n0.487653 0.464241 0.976411 Li\n0.482500 0.005134 0.533098 Li\n0.007819 0.058199 0.014669 Li\n0.257057 0.632565 0.893131 Li\n0.968503 0.983290 0.470074 Li\n0.645097 0.391887 0.748993 Li\n0.981090 0.527972 0.980380 Li\n0.739694 0.858369 0.612624 Li\n0.045652 0.486989 0.482407 Li\n0.373292 0.250529 0.107315 Li\n0.135557 0.749287 0.386921 Li\n0.540277 0.491265 0.511368 Li\n0.244076 0.370855 0.643403 Fe\n0.641266 0.266901 0.356950 Fe\n0.091446 0.233210 0.833487 Fe\n0.734110 0.108594 0.855297 Fe\n0.631070 0.923536 0.273421 Fe\n0.342731 0.138385 0.730200 Fe\n0.238259 0.872413 0.130385 Fe\n0.385623 0.741640 0.646328 Fe\n0.882260 0.755342 0.139954 Fe\n0.746182 0.619184 0.365855 Fe\n0.690510 0.116804 0.254695 O\n0.144348 0.160665 0.661928 O\n0.061601 0.298804 0.445570 F\n0.377948 0.072756 0.124053 F\n0.434120 0.938309 0.329050 F\n0.892513 0.019749 0.801106 F\n0.283251 0.460792 0.901178 F\n0.216237 0.591955 0.694668 F\n0.177102 0.237261 0.039474 F\n0.664975 0.625527 0.161584 F\n0.589273 0.182786 0.742837 F\n0.858435 0.122964 0.053264 F\n0.929626 0.310984 0.873232 F\n0.507125 0.947640 0.847752 F\n0.597601 0.335479 0.540250 F\n0.866707 0.947831 0.257052 F\n0.438670 0.807208 0.058059 F\n0.105543 0.672042 0.931960 F\n0.742875 0.879418 0.440207 F\n0.796548 0.557821 0.947871 F\n0.423674 0.545659 0.610306 F\n0.461258 0.384337 0.770930 F\n0.085532 0.708182 0.187623 F\n0.045877 0.921382 0.097714 F\n0.196186 0.616505 0.440270 F\n0.446034 0.258746 0.962621 F\n0.570142 0.892828 0.616869 F\n0.296639 0.938553 0.564564 F\n0.841370 0.472709 0.401314 F\n0.527439 0.410778 0.304386 F\n0.960284 0.779719 0.385292 F\n0.733621 0.668166 0.563288 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5199897757602168,
"density_atomic": 0.06757776884912173,
"volume": 828.6748875215019,
"volume_molar": 8.911422887377949,
"formula_full": "Li14 Fe10 O2 F30",
"formula_reduced": "Li7Fe5OF15",
"formula_anonymous": "AB5C7D15",
"energy": -325.59174748,
"energy_per_atom": -5.814138347857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.79774748,
"band_gap": 2.4189,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.446000Z",
"spacegroup": 1
},
{
"id": "mp-18913",
"created_at": "2022-09-04T14:42:24.177689Z",
"structure_string": "Ba3 Cr2 O8\n1.0\n5.436636 0.010345 5.824334\n2.308302 4.919293 5.825018\n-0.016664 -0.009468 7.960266\nBa Cr O\n3 2 8\ndirect\n0.793543 0.793326 0.794244 Ba\n0.206458 0.206668 0.205762 Ba\n0.999956 0.000030 0.000007 Ba\n0.592550 0.592263 0.593626 Cr\n0.407374 0.407775 0.406387 Cr\n0.673325 0.675313 0.666672 O\n0.326904 0.324498 0.333308 O\n0.271051 0.272937 0.756365 O\n0.276929 0.756669 0.271726 O\n0.756616 0.277306 0.270052 O\n0.723040 0.243353 0.728395 O\n0.728842 0.727197 0.243616 O\n0.243411 0.722667 0.729840 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 5.012079820903045,
"density_atomic": 0.06093231476877411,
"volume": 213.35148761921138,
"volume_molar": 9.883328383063754,
"formula_full": "Ba3 Cr2 O8",
"formula_reduced": "Ba3Cr2O8",
"formula_anonymous": "A2B3C8",
"energy": -98.80818728,
"energy_per_atom": -7.600629790769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.31418728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.866000Z",
"spacegroup": 166
},
{
"id": "mp-567490",
"created_at": "2022-09-04T14:42:24.186614Z",
"structure_string": "Hf5 Re24\n1.0\n-4.892353 4.892353 4.892353\n4.892353 -4.892353 4.892353\n4.892353 4.892353 -4.892353\nHf Re\n5 24\ndirect\n0.000000 0.000000 0.000000 Hf\n0.629511 0.000000 0.000000 Hf\n0.000000 0.629511 0.000000 Hf\n0.000000 0.000000 0.629511 Hf\n0.370489 0.370489 0.370489 Hf\n0.395487 0.677337 0.000000 Re\n0.718151 0.322663 0.322663 Re\n0.395487 0.000000 0.677337 Re\n0.677337 0.395487 0.000000 Re\n0.000000 0.395487 0.677337 Re\n0.322663 0.718151 0.322663 Re\n0.322663 0.322663 0.718151 Re\n0.000000 0.677337 0.395487 Re\n0.677337 0.000000 0.395487 Re\n0.604513 0.604513 0.281849 Re\n0.281849 0.604513 0.604513 Re\n0.604513 0.281849 0.604513 Re\n0.375870 0.194003 0.000000 Re\n0.181867 0.805997 0.805997 Re\n0.375870 0.000000 0.194003 Re\n0.194003 0.375870 0.000000 Re\n0.000000 0.375870 0.194003 Re\n0.805997 0.181867 0.805997 Re\n0.805997 0.805997 0.181867 Re\n0.000000 0.194003 0.375870 Re\n0.194003 0.000000 0.375870 Re\n0.624130 0.624130 0.818133 Re\n0.818133 0.624130 0.624130 Re\n0.624130 0.818133 0.624130 Re\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Hf",
"Re"
],
"chemical_system": "Hf-Re",
"density": 19.007080682059826,
"density_atomic": 0.06191339949551253,
"volume": 468.39618299592667,
"volume_molar": 9.726716363614445,
"formula_full": "Hf5 Re24",
"formula_reduced": "Hf5Re24",
"formula_anonymous": "A5B24",
"energy": -356.02834639,
"energy_per_atom": -12.276839530689656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.02834639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.040000Z",
"spacegroup": 217
},
{
"id": "mp-982188",
"created_at": "2022-09-04T14:42:24.198441Z",
"structure_string": "Y1 Mn8 Fe4\n1.0\n-4.181813 4.181813 2.355173\n4.181813 -4.181813 2.355173\n4.181813 4.181813 -2.355173\nY Mn Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.358426 0.358426 Mn\n0.000000 0.641575 0.641575 Mn\n0.641575 0.000000 0.641575 Mn\n0.358426 0.000000 0.358426 Mn\n0.500000 0.268303 0.768303 Mn\n0.499998 0.731696 0.231697 Mn\n0.731696 0.499998 0.231697 Mn\n0.268303 0.500000 0.768303 Mn\n0.500000 0.500000 0.500000 Fe\n0.999999 0.999999 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn-Y",
"density": 7.577636031378744,
"density_atomic": 0.07890987044406275,
"volume": 164.74491628034514,
"volume_molar": 7.63166981026657,
"formula_full": "Y1 Mn8 Fe4",
"formula_reduced": "Y(Mn2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -112.52410833,
"energy_per_atom": -8.655700640769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.52410833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4539749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.180000Z",
"spacegroup": 139
},
{
"id": "mp-757317",
"created_at": "2022-09-04T14:42:24.205035Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n5.343212 0.000000 0.000000\n0.000000 6.722330 0.000000\n0.000000 0.884376 8.465238\nLi Cr P O\n6 2 4 16\ndirect\n0.750000 0.673055 0.994208 Li\n0.250000 0.578993 0.305047 Li\n0.750000 0.263554 0.366692 Li\n0.250000 0.736446 0.633308 Li\n0.750000 0.421007 0.694953 Li\n0.250000 0.326945 0.005792 Li\n0.250000 0.021184 0.246443 Cr\n0.750000 0.978816 0.753557 Cr\n0.750000 0.216270 0.060557 P\n0.750000 0.747300 0.401818 P\n0.250000 0.252700 0.598182 P\n0.250000 0.783730 0.939443 P\n0.750000 0.024003 0.979059 O\n0.250000 0.597161 0.058134 O\n0.519296 0.225054 0.174899 O\n0.980704 0.225054 0.174899 O\n0.507537 0.807509 0.305697 O\n0.992463 0.807509 0.305697 O\n0.750000 0.519299 0.437505 O\n0.250000 0.143166 0.448159 O\n0.750000 0.856834 0.551841 O\n0.250000 0.480701 0.562495 O\n0.007537 0.192491 0.694303 O\n0.492463 0.192491 0.694303 O\n0.019296 0.774946 0.825101 O\n0.480704 0.774946 0.825101 O\n0.750000 0.402839 0.941866 O\n0.250000 0.975997 0.020941 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.869987163063295,
"density_atomic": 0.09208663947265888,
"volume": 304.06148123489055,
"volume_molar": 6.5396465703236055,
"formula_full": "Li6 Cr2 P4 O16",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -204.81766758,
"energy_per_atom": -7.314916699285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.82766758,
"band_gap": 1.3436999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0003728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.851000Z",
"spacegroup": 11
},
{
"id": "mp-999501",
"created_at": "2022-09-04T14:42:24.205166Z",
"structure_string": "Na4\n1.0\n2.306607 -3.995160 0.000000\n2.306607 3.995160 0.000000\n0.000000 0.000000 8.660129\nNa\n4\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 0.9567127508790888,
"density_atomic": 0.025060968574764763,
"volume": 159.6107504012361,
"volume_molar": 24.029960143136755,
"formula_full": "Na4",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -4.79422453,
"energy_per_atom": -1.1985561325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.79422453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.965000Z",
"spacegroup": 194
},
{
"id": "mp-1179820",
"created_at": "2022-09-04T14:42:24.218397Z",
"structure_string": "Rb8 Te4 H24 Se4 O40\n1.0\n6.796868 0.000000 0.000000\n0.000000 11.961422 0.000000\n0.000000 4.047281 13.386563\nRb Te H Se O\n8 4 24 4 40\ndirect\n0.512929 0.658536 0.645570 Rb\n0.987071 0.158536 0.645570 Rb\n0.999713 0.589727 0.145420 Rb\n0.000287 0.410273 0.854580 Rb\n0.012929 0.841464 0.354430 Rb\n0.500287 0.089727 0.145420 Rb\n0.487071 0.341464 0.354430 Rb\n0.499713 0.910273 0.854580 Rb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.668490 0.580939 0.439961 H\n0.529096 0.327309 0.932232 H\n0.776978 0.412964 0.640147 H\n0.748174 0.367534 0.106875 H\n0.563580 0.868324 0.395017 H\n0.723022 0.912964 0.640147 H\n0.936420 0.368324 0.395017 H\n0.970904 0.827309 0.932232 H\n0.700907 0.630067 0.864911 H\n0.299093 0.369933 0.135089 H\n0.331510 0.419061 0.560039 H\n0.200907 0.869933 0.135089 H\n0.751826 0.867534 0.106875 H\n0.168490 0.919061 0.560039 H\n0.251826 0.632466 0.893125 H\n0.223022 0.587036 0.359853 H\n0.831510 0.080939 0.439961 H\n0.470904 0.672691 0.067768 H\n0.248174 0.132466 0.893125 H\n0.436420 0.131676 0.604983 H\n0.799093 0.130067 0.864911 H\n0.063580 0.631676 0.604983 H\n0.276978 0.087036 0.359853 H\n0.029096 0.172691 0.067768 H\n0.497891 0.267973 0.747920 Se\n0.502109 0.732027 0.252080 Se\n0.997891 0.232027 0.252080 Se\n0.002109 0.767973 0.747920 Se\n0.881954 0.059541 0.867496 O\n0.118046 0.940459 0.132504 O\n0.642437 0.888270 0.448998 O\n0.618046 0.559541 0.867496 O\n0.759782 0.440403 0.049221 O\n0.075426 0.588621 0.364316 O\n0.974263 0.899934 0.663758 O\n0.142437 0.611730 0.551002 O\n0.262402 0.904188 0.510602 O\n0.265359 0.250958 0.788333 O\n0.442896 0.838429 0.302859 O\n0.737598 0.095812 0.489398 O\n0.474263 0.600066 0.336242 O\n0.429301 0.353197 0.973442 O\n0.570699 0.646803 0.026558 O\n0.765359 0.249042 0.211667 O\n0.734641 0.749042 0.211667 O\n0.929301 0.146803 0.026558 O\n0.070699 0.853197 0.973442 O\n0.240218 0.559597 0.950779 O\n0.846071 0.756929 0.844160 O\n0.357563 0.111730 0.551002 O\n0.740218 0.940403 0.049221 O\n0.237598 0.404188 0.510602 O\n0.424574 0.088621 0.364316 O\n0.525737 0.399934 0.663758 O\n0.857563 0.388270 0.448998 O\n0.234641 0.750958 0.788333 O\n0.557104 0.161571 0.697141 O\n0.381954 0.440459 0.132504 O\n0.575426 0.911379 0.635684 O\n0.025737 0.100066 0.336242 O\n0.346071 0.743071 0.155840 O\n0.762402 0.595812 0.489398 O\n0.153929 0.243071 0.155840 O\n0.057104 0.338429 0.302859 O\n0.653929 0.256929 0.844160 O\n0.259782 0.059597 0.950779 O\n0.924574 0.411379 0.635684 O\n0.942896 0.661571 0.697141 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Te",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-Te",
"density": 3.317245846957129,
"density_atomic": 0.07350709376529509,
"volume": 1088.3303352386163,
"volume_molar": 8.19259809023117,
"formula_full": "Rb8 Te4 H24 Se4 O40",
"formula_reduced": "Rb2TeH6SeO10",
"formula_anonymous": "ABC2D6E10",
"energy": -433.46608483,
"energy_per_atom": -5.418326060375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.98608483,
"band_gap": 3.529,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.093000Z",
"spacegroup": 14
}
]
}