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=energy_above_hull&page=143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=141",
"results": [
{
"id": "mp-1191993",
"created_at": "2022-09-04T14:41:14.883379Z",
"structure_string": "Cs2 Gd2 Mo4 O16\n1.0\n0.000000 5.155946 0.000000\n-0.084449 0.000000 8.245612\n9.757493 0.000000 -0.308396\nCs Gd Mo O\n2 2 4 16\ndirect\n0.985014 0.750000 0.500000 Cs\n0.014986 0.250000 0.500000 Cs\n0.003008 0.750000 0.000000 Gd\n0.996992 0.250000 0.000000 Gd\n0.522637 0.512701 0.192744 Mo\n0.522637 0.987299 0.807256 Mo\n0.477363 0.487299 0.807256 Mo\n0.477363 0.012701 0.192744 Mo\n0.251751 0.508307 0.065521 O\n0.251751 0.991693 0.934479 O\n0.748249 0.491693 0.934479 O\n0.748249 0.008307 0.065521 O\n0.751645 0.346274 0.189664 O\n0.751645 0.153726 0.810336 O\n0.248355 0.653726 0.810336 O\n0.248355 0.846274 0.189664 O\n0.385856 0.525103 0.357393 O\n0.385856 0.974897 0.642607 O\n0.614144 0.474897 0.642607 O\n0.614144 0.025103 0.357393 O\n0.722490 0.691944 0.178782 O\n0.722490 0.808056 0.821218 O\n0.277510 0.308056 0.821218 O\n0.277510 0.191944 0.178782 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Gd",
"Mo",
"O"
],
"chemical_system": "Cs-Gd-Mo-O",
"density": 4.8854193756579924,
"density_atomic": 0.057873845657513745,
"volume": 414.69509633120583,
"volume_molar": 10.405634344117837,
"formula_full": "Cs2 Gd2 Mo4 O16",
"formula_reduced": "CsGd(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -213.189592,
"energy_per_atom": -8.882899666666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.389592,
"band_gap": 3.1586000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0006071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.402000Z",
"spacegroup": 13
},
{
"id": "mp-1201092",
"created_at": "2022-09-04T14:41:14.887409Z",
"structure_string": "Bi8 S4 O28\n1.0\n12.868950 0.000000 0.000000\n0.000000 5.868796 0.000000\n0.000000 2.754837 7.579538\nBi S O\n8 4 28\ndirect\n0.634737 0.069367 0.545946 Bi\n0.134737 0.430633 0.454054 Bi\n0.365263 0.930633 0.454054 Bi\n0.865263 0.569367 0.545946 Bi\n0.623460 0.779813 0.203398 Bi\n0.123460 0.720187 0.796602 Bi\n0.376540 0.220187 0.796602 Bi\n0.876540 0.279813 0.203398 Bi\n0.636907 0.406245 0.875643 S\n0.136907 0.093755 0.124357 S\n0.363093 0.593755 0.124357 S\n0.863093 0.906245 0.875643 S\n0.735162 0.867187 0.398491 O\n0.235162 0.632813 0.601509 O\n0.264838 0.132813 0.601509 O\n0.764838 0.367187 0.398491 O\n0.537943 0.954577 0.359934 O\n0.037943 0.545423 0.640066 O\n0.462057 0.045423 0.640066 O\n0.962057 0.454577 0.359934 O\n0.585144 0.442277 0.405064 O\n0.085144 0.057723 0.594936 O\n0.414856 0.557723 0.594936 O\n0.914856 0.942277 0.405064 O\n0.705116 0.363964 0.738053 O\n0.205116 0.136036 0.261947 O\n0.294884 0.636036 0.261947 O\n0.794884 0.863964 0.738053 O\n0.553199 0.215176 0.910124 O\n0.053199 0.284824 0.089876 O\n0.446801 0.784824 0.089876 O\n0.946801 0.715176 0.910124 O\n0.693618 0.360691 0.043972 O\n0.193618 0.139309 0.956028 O\n0.306382 0.639309 0.956028 O\n0.806382 0.860691 0.043972 O\n0.591697 0.651917 0.813198 O\n0.091697 0.848083 0.186802 O\n0.408303 0.348083 0.186802 O\n0.908303 0.151917 0.813198 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Bi",
"S",
"O"
],
"chemical_system": "Bi-O-S",
"density": 6.521195707270968,
"density_atomic": 0.069875532339442,
"volume": 572.4464438523006,
"volume_molar": 8.618382656099977,
"formula_full": "Bi8 S4 O28",
"formula_reduced": "Bi2SO7",
"formula_anonymous": "AB2C7",
"energy": -246.58739002,
"energy_per_atom": -6.164684750499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.35139002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3170572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.847000Z",
"spacegroup": 14
},
{
"id": "mp-1017349",
"created_at": "2022-09-04T14:41:14.898513Z",
"structure_string": "Mg12 Si2 Sb2\n1.0\n5.147155 0.000000 0.000000\n0.000000 5.971895 0.000000\n0.000000 0.000000 11.535615\nMg Si Sb\n12 2 2\ndirect\n0.000000 0.247581 0.084574 Mg\n0.000000 0.752419 0.084574 Mg\n0.000000 0.000000 0.328168 Mg\n0.500000 0.742239 0.404720 Mg\n0.500000 0.257761 0.404720 Mg\n0.500000 0.000000 0.171785 Mg\n0.000000 0.747581 0.584574 Mg\n0.000000 0.252419 0.584574 Mg\n0.000000 0.500000 0.828168 Mg\n0.500000 0.242239 0.904720 Mg\n0.500000 0.757761 0.904720 Mg\n0.500000 0.500000 0.671785 Mg\n0.000000 0.500000 0.378039 Si\n0.000000 0.000000 0.878039 Si\n0.500000 0.500000 0.143421 Sb\n0.500000 0.000000 0.643421 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Sb"
],
"chemical_system": "Mg-Sb-Si",
"density": 2.7693271921899245,
"density_atomic": 0.045123192601690995,
"volume": 354.5848393582062,
"volume_molar": 13.34599883735691,
"formula_full": "Mg12 Si2 Sb2",
"formula_reduced": "Mg6SiSb",
"formula_anonymous": "ABC6",
"energy": -38.7695985,
"energy_per_atom": -2.42309990625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.3855985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.485000Z",
"spacegroup": 38
},
{
"id": "mp-1183310",
"created_at": "2022-09-04T14:41:14.903597Z",
"structure_string": "Ba1 Eu1 O3\n1.0\n4.437278 0.000000 0.000000\n0.000000 4.437278 0.000000\n0.000000 0.000000 4.437278\nBa Eu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Eu",
"O"
],
"chemical_system": "Ba-Eu-O",
"density": 6.410643365991762,
"density_atomic": 0.057229518059730235,
"volume": 87.36750141389481,
"volume_molar": 10.522787827279473,
"formula_full": "Ba1 Eu1 O3",
"formula_reduced": "BaEuO3",
"formula_anonymous": "ABC3",
"energy": -40.91741491,
"energy_per_atom": -8.183482982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.85641491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0267218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.049000Z",
"spacegroup": 221
},
{
"id": "mp-761233",
"created_at": "2022-09-04T14:41:14.916586Z",
"structure_string": "Li12 Fe4 O8 F4\n1.0\n-0.000029 -0.000078 3.591969\n8.788522 -0.000030 -0.000069\n-0.000033 9.707468 -0.000164\nLi Fe O F\n12 4 8 4\ndirect\n0.499978 0.100845 0.340943 Li\n0.000015 0.399159 0.840952 Li\n0.999984 0.600841 0.159059 Li\n0.500021 0.899160 0.659054 Li\n0.000012 0.143273 0.577774 Li\n0.499978 0.356777 0.077771 Li\n0.500020 0.643263 0.922223 Li\n0.999993 0.856775 0.422228 Li\n0.999963 0.163328 0.177271 Li\n0.500010 0.336657 0.677275 Li\n0.499991 0.663350 0.322728 Li\n0.000036 0.836656 0.822725 Li\n0.000001 0.617368 0.595395 Fe\n0.499974 0.882608 0.095440 Fe\n0.500023 0.117411 0.904636 Fe\n0.999999 0.382584 0.404564 Fe\n0.499961 0.104983 0.116143 O\n0.000005 0.395003 0.616113 O\n0.999995 0.604964 0.383846 O\n0.500038 0.895035 0.883868 O\n0.999989 0.167207 0.379898 O\n0.500014 0.332783 0.879909 O\n0.499987 0.667236 0.120095 O\n0.000011 0.832740 0.620094 O\n0.500021 0.117071 0.652079 F\n0.999987 0.382922 0.152082 F\n0.000011 0.617061 0.847924 F\n0.499983 0.882939 0.347910 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.767115188003547,
"density_atomic": 0.09137000313751079,
"volume": 306.4463066490249,
"volume_molar": 6.590938550080542,
"formula_full": "Li12 Fe4 O8 F4",
"formula_reduced": "Li3FeO2F",
"formula_anonymous": "ABC2D3",
"energy": -165.13405869,
"energy_per_atom": -5.897644953214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.76605869,
"band_gap": 2.4918,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.707000Z",
"spacegroup": 58
},
{
"id": "mp-17997",
"created_at": "2022-09-04T14:41:15.002006Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n5.389808 5.381404 0.000000\n-5.389808 5.381404 0.000000\n0.000000 2.212470 9.778034\nBa Ti P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.548470 0.451530 0.750000 Ti\n0.451530 0.548470 0.250000 Ti\n0.177457 0.262940 0.703302 P\n0.737060 0.822543 0.796698 P\n0.822543 0.737060 0.296698 P\n0.262940 0.177457 0.203302 P\n0.253208 0.624990 0.556296 P\n0.375010 0.746792 0.943704 P\n0.746792 0.375010 0.443704 P\n0.624990 0.253208 0.056296 P\n0.061940 0.219442 0.843815 O\n0.780558 0.938060 0.656185 O\n0.938060 0.780558 0.156185 O\n0.219442 0.061940 0.343815 O\n0.378558 0.257776 0.702499 O\n0.742224 0.621442 0.797501 O\n0.621442 0.742224 0.297501 O\n0.257776 0.378558 0.202499 O\n0.127532 0.152005 0.599764 O\n0.847995 0.872468 0.900236 O\n0.872468 0.847995 0.400236 O\n0.152005 0.127532 0.099764 O\n0.129213 0.469138 0.655560 O\n0.530862 0.870787 0.844440 O\n0.585999 0.274082 0.909845 O\n0.725918 0.414001 0.590155 O\n0.414001 0.725918 0.090155 O\n0.274082 0.585999 0.409845 O\n0.634701 0.432036 0.108970 O\n0.567964 0.365299 0.391030 O\n0.365299 0.567964 0.891030 O\n0.432036 0.634701 0.608970 O\n0.795566 0.153845 0.073255 O\n0.846155 0.204434 0.426745 O\n0.204434 0.846155 0.926745 O\n0.153845 0.795566 0.573255 O\n0.469138 0.129213 0.155560 O\n0.870787 0.530862 0.344440 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"P",
"O"
],
"chemical_system": "Ba-O-P-Ti",
"density": 3.401462287998102,
"density_atomic": 0.0740455323437228,
"volume": 567.2185568878626,
"volume_molar": 8.133023788720896,
"formula_full": "Ba2 Ti4 P8 O28",
"formula_reduced": "BaTi2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -342.78738365,
"energy_per_atom": -8.161604372619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.55138365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.016647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.025000Z",
"spacegroup": 15
},
{
"id": "mp-1208293",
"created_at": "2022-09-04T14:41:15.061511Z",
"structure_string": "Te2 Rh4 O12\n1.0\n4.681000 0.000000 0.000000\n0.000000 4.681000 0.000000\n0.000000 0.000000 9.553360\nTe Rh O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.332463 Rh\n0.000000 0.000000 0.667537 Rh\n0.500000 0.500000 0.832463 Rh\n0.500000 0.500000 0.167537 Rh\n0.309688 0.309688 0.000000 O\n0.690312 0.690312 0.000000 O\n0.190312 0.809688 0.500000 O\n0.809688 0.190312 0.500000 O\n0.305216 0.305216 0.332737 O\n0.694784 0.694784 0.667263 O\n0.694784 0.694784 0.332737 O\n0.194784 0.805216 0.832737 O\n0.194784 0.805216 0.167263 O\n0.305216 0.305216 0.667263 O\n0.805216 0.194784 0.167263 O\n0.805216 0.194784 0.832737 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Te",
"Rh",
"O"
],
"chemical_system": "O-Rh-Te",
"density": 6.812636101980219,
"density_atomic": 0.08598824382221751,
"volume": 209.33094106696,
"volume_molar": 7.003446625158322,
"formula_full": "Te2 Rh4 O12",
"formula_reduced": "Te(RhO3)2",
"formula_anonymous": "AB2C6",
"energy": -117.9346837,
"energy_per_atom": -6.5519268722222215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.6906837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.062863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.262000Z",
"spacegroup": 136
},
{
"id": "mp-1186678",
"created_at": "2022-09-04T14:41:20.110202Z",
"structure_string": "Pm1 Zn1 Hg2\n1.0\n0.000000 3.604929 3.604929\n3.604929 0.000000 3.604929\n3.604929 3.604929 0.000000\nPm Zn Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Zn",
"Hg"
],
"chemical_system": "Hg-Pm-Zn",
"density": 10.838985133582023,
"density_atomic": 0.0426913461115459,
"volume": 93.6958040523861,
"volume_molar": 14.106233015621187,
"formula_full": "Pm1 Zn1 Hg2",
"formula_reduced": "PmZnHg2",
"formula_anonymous": "ABC2",
"energy": -7.96529076,
"energy_per_atom": -1.99132269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.96529076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.004000Z",
"spacegroup": 225
},
{
"id": "mp-22543",
"created_at": "2022-09-04T14:41:14.909497Z",
"structure_string": "Sr2 Gd1 Cu3 Pb2 O8\n1.0\n3.846195 0.000000 0.000000\n0.000000 3.846195 0.000000\n0.000000 0.000000 16.041753\nSr Gd Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.778092 Sr\n0.000000 0.000000 0.221908 Sr\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.893610 Cu\n0.500000 0.500000 0.106390 Cu\n0.500000 0.500000 0.387788 Pb\n0.500000 0.500000 0.612212 Pb\n0.000000 0.500000 0.906348 O\n0.500000 0.000000 0.093652 O\n0.000000 0.500000 0.093652 O\n0.500000 0.000000 0.906348 O\n0.000000 0.000000 0.384005 O\n0.500000 0.500000 0.748349 O\n0.500000 0.500000 0.251651 O\n0.000000 0.000000 0.615995 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Gd",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Gd-O-Pb-Sr",
"density": 7.455857254300613,
"density_atomic": 0.06742260986885236,
"volume": 237.30911679513045,
"volume_molar": 8.931930656072224,
"formula_full": "Sr2 Gd1 Cu3 Pb2 O8",
"formula_reduced": "Sr2GdCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -109.60493944,
"energy_per_atom": -6.850308715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.10893944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6465104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.138000Z",
"spacegroup": 123
},
{
"id": "mp-776500",
"created_at": "2022-09-04T14:41:14.912795Z",
"structure_string": "Li6 V4 O8 F8\n1.0\n4.987783 0.000000 0.000000\n-0.014885 7.345586 0.000000\n-0.014653 -1.574648 7.595304\nLi V O F\n6 4 8 8\ndirect\n0.738107 0.968585 0.087479 Li\n0.757045 0.639985 0.371693 Li\n0.766377 0.176327 0.397253 Li\n0.253914 0.859139 0.634886 Li\n0.267330 0.322467 0.605179 Li\n0.234472 0.532244 0.909411 Li\n0.234087 0.831730 0.174782 V\n0.260944 0.326756 0.167038 V\n0.726102 0.671947 0.838090 V\n0.767390 0.177549 0.843871 V\n0.934536 0.700925 0.030886 O\n0.558578 0.191865 0.031199 O\n0.369725 0.551812 0.174441 O\n0.102767 0.050563 0.187554 O\n0.875067 0.952136 0.825837 O\n0.603299 0.449850 0.811756 O\n0.446481 0.790785 0.953840 O\n0.048487 0.303221 0.953149 O\n0.574664 0.910506 0.295136 F\n0.942130 0.395259 0.313018 F\n0.084277 0.797671 0.398815 F\n0.435103 0.297571 0.387133 F\n0.590254 0.702467 0.607350 F\n0.931867 0.201947 0.614632 F\n0.065060 0.590841 0.701778 F\n0.453926 0.105855 0.683800 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.135128880016761,
"density_atomic": 0.09343168657153214,
"volume": 278.27818328093826,
"volume_molar": 6.445501500595727,
"formula_full": "Li6 V4 O8 F8",
"formula_reduced": "Li3V2(OF)4",
"formula_anonymous": "A2B3C4D4",
"energy": -173.83769174,
"energy_per_atom": -6.686065066923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.84569174,
"band_gap": 1.2909,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.998413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.529000Z",
"spacegroup": 1
},
{
"id": "mp-939242",
"created_at": "2022-09-04T14:41:14.938263Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n5.151054 0.000000 0.000000\n-0.600011 5.153329 0.000000\n-2.111389 -2.648594 6.385380\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.912247 0.589031 0.761634 P\n0.087753 0.410969 0.238366 P\n0.001755 0.559601 0.121030 O\n0.559069 0.690020 0.077574 O\n0.858292 0.387603 0.402722 O\n0.956138 0.990239 0.344259 O\n0.440931 0.309980 0.922426 O\n0.141708 0.612397 0.597278 O\n0.043862 0.009761 0.655741 O\n0.998245 0.440399 0.878970 O\n0.619101 0.789481 0.265009 F\n0.380899 0.210519 0.734991 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.309467378806763,
"density_atomic": 0.08259567669111242,
"volume": 169.50039712558524,
"volume_molar": 7.2911089311869555,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy": -63.93430989000001,
"energy_per_atom": -4.566736420714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.17830989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7458962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.722000Z",
"spacegroup": 2
},
{
"id": "mp-768482",
"created_at": "2022-09-04T14:41:14.941148Z",
"structure_string": "Bi4 S6 O24\n1.0\n8.158199 -4.735438 0.000000\n8.158199 4.735438 0.000000\n5.409507 0.000000 7.727731\nBi S O\n4 6 24\ndirect\n0.360684 0.360684 0.360684 Bi\n0.139316 0.139316 0.139316 Bi\n0.639316 0.639316 0.639316 Bi\n0.860684 0.860684 0.860684 Bi\n0.750000 0.045473 0.454527 S\n0.954527 0.545473 0.250000 S\n0.545473 0.250000 0.954527 S\n0.454527 0.750000 0.045473 S\n0.045473 0.454527 0.750000 S\n0.250000 0.954527 0.545473 S\n0.893320 0.057833 0.284704 O\n0.715296 0.106680 0.942167 O\n0.908111 0.493159 0.689318 O\n0.006841 0.591889 0.810682 O\n0.606680 0.215296 0.442167 O\n0.784704 0.557833 0.393320 O\n0.942167 0.715296 0.106680 O\n0.189318 0.993159 0.408111 O\n0.506841 0.310682 0.091889 O\n0.310682 0.091889 0.506841 O\n0.408111 0.189318 0.993159 O\n0.557833 0.393320 0.784704 O\n0.442167 0.606680 0.215296 O\n0.689318 0.908111 0.493159 O\n0.591889 0.810682 0.006841 O\n0.810682 0.006841 0.591889 O\n0.493159 0.689318 0.908111 O\n0.057833 0.284704 0.893320 O\n0.215296 0.442167 0.606680 O\n0.393320 0.784704 0.557833 O\n0.091889 0.506841 0.310682 O\n0.993159 0.408111 0.189318 O\n0.284704 0.893320 0.057833 O\n0.106680 0.942167 0.715296 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Bi",
"S",
"O"
],
"chemical_system": "Bi-O-S",
"density": 3.9277040299091746,
"density_atomic": 0.0569432795276246,
"volume": 597.0853853527308,
"volume_molar": 10.575683048038195,
"formula_full": "Bi4 S6 O24",
"formula_reduced": "Bi2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -222.14043377,
"energy_per_atom": -6.533542169705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.65243377,
"band_gap": 3.8124,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0152755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.321000Z",
"spacegroup": 167
}
]
}