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_theoretical&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=107",
"results": [
{
"id": "mp-1095340",
"created_at": "2022-09-04T14:42:00.268441Z",
"structure_string": "Ba2 Tb2 Ag2 S6\n1.0\n2.047164 8.850951 0.000000\n-2.047164 8.850951 0.000000\n0.000000 1.949857 8.410665\nBa Tb Ag S\n2 2 2 6\ndirect\n0.135117 0.135117 0.430743 Ba\n0.864883 0.864883 0.569257 Ba\n0.163891 0.163891 0.918307 Tb\n0.836109 0.836109 0.081693 Tb\n0.516324 0.516324 0.791448 Ag\n0.483676 0.483676 0.208552 Ag\n0.325381 0.325381 0.869711 S\n0.674619 0.674619 0.130289 S\n0.675921 0.675921 0.698030 S\n0.324079 0.324079 0.301970 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-S-Tb",
"density": 5.451552404354241,
"density_atomic": 0.039371171994413964,
"volume": 304.7915363480309,
"volume_molar": 15.295812786204154,
"formula_full": "Ba2 Tb2 Ag2 S6",
"formula_reduced": "BaTbAgS3",
"formula_anonymous": "ABCD3",
"energy": -65.91710963,
"energy_per_atom": -5.493092469166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.89910963,
"band_gap": 1.0016000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.837000Z",
"spacegroup": 12
},
{
"id": "mp-863000",
"created_at": "2022-09-04T14:42:03.481771Z",
"structure_string": "Sn2 H12 N4 F8\n1.0\n6.383530 0.000000 0.000000\n0.000000 5.246243 0.000000\n0.000000 3.405703 7.747376\nSn H N F\n2 12 4 8\ndirect\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.264821 0.538581 0.571751 H\n0.235179 0.538581 0.071751 H\n0.735179 0.461419 0.428249 H\n0.764821 0.461419 0.928249 H\n0.122930 0.815975 0.455041 H\n0.377070 0.815975 0.955041 H\n0.877070 0.184025 0.544959 H\n0.622930 0.184025 0.044959 H\n0.150854 0.728067 0.668772 H\n0.349146 0.728067 0.168772 H\n0.849146 0.271933 0.331228 H\n0.650854 0.271933 0.831228 H\n0.224065 0.736597 0.558500 N\n0.275935 0.736597 0.058500 N\n0.775935 0.263403 0.441500 N\n0.724065 0.263403 0.941500 N\n0.687317 0.663156 0.575688 F\n0.812683 0.663156 0.075688 F\n0.312683 0.336844 0.424312 F\n0.187317 0.336844 0.924312 F\n0.498692 0.008564 0.259011 F\n0.001308 0.008564 0.759011 F\n0.501308 0.991436 0.740989 F\n0.998692 0.991436 0.240989 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Sn",
"density": 2.928222502601976,
"density_atomic": 0.10020961822897197,
"volume": 259.4561326497804,
"volume_molar": 6.009543661008497,
"formula_full": "Sn2 H12 N4 F8",
"formula_reduced": "SnH6(NF2)2",
"formula_anonymous": "AB2C4D6",
"energy": -135.52871067,
"energy_per_atom": -5.212642718076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.38871067,
"band_gap": 5.0695,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.538000Z",
"spacegroup": 14
},
{
"id": "mp-557579",
"created_at": "2022-09-04T14:42:01.321788Z",
"structure_string": "La4 S4\n1.0\n2.883310 -2.886104 0.000000\n2.883310 2.886104 0.000000\n0.000000 0.000000 18.015617\nLa S\n4 4\ndirect\n0.824427 0.175573 0.178576 La\n0.175573 0.824427 0.821424 La\n0.675573 0.324427 0.678576 La\n0.324427 0.675573 0.321424 La\n0.324520 0.675480 0.158892 S\n0.675480 0.324520 0.841108 S\n0.175480 0.824520 0.658892 S\n0.824520 0.175480 0.341108 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"S"
],
"chemical_system": "La-S",
"density": 3.7874572828377158,
"density_atomic": 0.02668133378544028,
"volume": 299.8350856195021,
"volume_molar": 22.570613629841166,
"formula_full": "La4 S4",
"formula_reduced": "LaS",
"formula_anonymous": "AB",
"energy": -53.36855548,
"energy_per_atom": -6.671069435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.35655548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.665000Z",
"spacegroup": 64
},
{
"id": "mp-20834",
"created_at": "2022-09-04T14:42:07.474089Z",
"structure_string": "Ce4 Sn4 Pt4\n1.0\n4.650127 0.000000 0.000000\n0.000000 7.405492 0.000000\n0.000000 0.000000 8.084395\nCe Sn Pt\n4 4 4\ndirect\n0.750000 0.487859 0.802192 Ce\n0.250000 0.012141 0.302192 Ce\n0.750000 0.987859 0.697808 Ce\n0.250000 0.512141 0.197808 Ce\n0.250000 0.676939 0.584760 Sn\n0.250000 0.176939 0.915240 Sn\n0.750000 0.323061 0.415240 Sn\n0.750000 0.823061 0.084760 Sn\n0.250000 0.781376 0.911729 Pt\n0.250000 0.281376 0.588271 Pt\n0.750000 0.718624 0.411729 Pt\n0.750000 0.218624 0.088271 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Pt"
],
"chemical_system": "Ce-Pt-Sn",
"density": 10.82960417854631,
"density_atomic": 0.043103743535609126,
"volume": 278.3980929657882,
"volume_molar": 13.971270859629518,
"formula_full": "Ce4 Sn4 Pt4",
"formula_reduced": "CeSnPt",
"formula_anonymous": "ABC",
"energy": -75.88049858,
"energy_per_atom": -6.323374881666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.88049858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1588667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.919000Z",
"spacegroup": 62
},
{
"id": "mp-1196467",
"created_at": "2022-09-04T14:41:59.668041Z",
"structure_string": "Rb4 Cu6 P8 O24 F8\n1.0\n9.614148 0.000000 0.000000\n0.000000 7.869671 0.000000\n0.000000 0.881145 9.334593\nRb Cu P O F\n4 6 8 24 8\ndirect\n0.539694 0.381029 0.186497 Rb\n0.039694 0.618971 0.313503 Rb\n0.460306 0.618971 0.813503 Rb\n0.960306 0.381029 0.686497 Rb\n0.645610 0.888356 0.184119 Cu\n0.145610 0.111644 0.315881 Cu\n0.354390 0.111644 0.815881 Cu\n0.854390 0.888356 0.684119 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.688695 0.108451 0.888133 P\n0.188695 0.891549 0.611867 P\n0.311305 0.891549 0.111867 P\n0.811305 0.108451 0.388133 P\n0.814523 0.687712 0.981968 P\n0.314523 0.312288 0.518032 P\n0.185477 0.312288 0.018032 P\n0.685477 0.687712 0.481968 P\n0.659364 0.093735 0.048788 O\n0.159364 0.906265 0.451212 O\n0.340636 0.906265 0.951212 O\n0.840636 0.093735 0.548788 O\n0.666217 0.731496 0.027318 O\n0.166217 0.268504 0.472682 O\n0.333783 0.268504 0.972682 O\n0.833783 0.731496 0.527318 O\n0.168572 0.317867 0.179462 O\n0.668572 0.682133 0.320538 O\n0.831428 0.682133 0.820538 O\n0.331428 0.317867 0.679462 O\n0.663145 0.040503 0.354170 O\n0.163145 0.959497 0.145830 O\n0.336855 0.959497 0.645830 O\n0.836855 0.040503 0.854170 O\n0.429038 0.220748 0.442146 O\n0.929038 0.779252 0.057854 O\n0.570962 0.779252 0.557854 O\n0.070962 0.220748 0.942146 O\n0.420033 0.943938 0.213766 O\n0.920033 0.056062 0.286234 O\n0.579967 0.056062 0.786234 O\n0.079967 0.943938 0.713766 O\n0.702857 0.312791 0.852812 F\n0.202857 0.687209 0.647188 F\n0.297143 0.687209 0.147188 F\n0.797143 0.312791 0.352812 F\n0.835983 0.494162 0.045907 F\n0.335983 0.505838 0.454093 F\n0.164017 0.505838 0.954093 F\n0.664017 0.494162 0.545907 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"P",
"O",
"F"
],
"chemical_system": "Cu-F-O-P-Rb",
"density": 3.5430206253889005,
"density_atomic": 0.07079575823140005,
"volume": 706.2570025250961,
"volume_molar": 8.506358163883608,
"formula_full": "Rb4 Cu6 P8 O24 F8",
"formula_reduced": "Rb2Cu3P4(O3F)4",
"formula_anonymous": "A2B3C4D4E12",
"energy": -324.28941624000004,
"energy_per_atom": -6.485788324800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.10541624,
"band_gap": 0.5267999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9961483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.852000Z",
"spacegroup": 14
},
{
"id": "mp-1163934",
"created_at": "2022-09-04T14:42:07.292724Z",
"structure_string": "Ca12 V8 Si12 O48\n1.0\n-6.114524 6.114524 6.114524\n6.114524 -6.114524 6.114524\n6.114524 6.114524 -6.114524\nCa V Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587818 0.892108 0.383573 O\n0.383573 0.587818 0.892108 O\n0.295755 0.304291 0.912182 O\n0.491464 0.607892 0.195709 O\n0.304291 0.892108 0.008536 O\n0.116427 0.008536 0.204245 O\n0.383573 0.295755 0.491464 O\n0.892108 0.383573 0.587818 O\n0.195709 0.204245 0.587818 O\n0.491464 0.383573 0.295755 O\n0.892108 0.008536 0.304291 O\n0.607892 0.912182 0.116427 O\n0.912182 0.116427 0.607892 O\n0.295755 0.491464 0.383573 O\n0.587818 0.195709 0.204245 O\n0.204245 0.587818 0.195709 O\n0.008536 0.304291 0.892108 O\n0.912182 0.295755 0.304291 O\n0.008536 0.204245 0.116427 O\n0.804291 0.795755 0.412182 O\n0.195709 0.491464 0.607892 O\n0.607892 0.195709 0.491464 O\n0.204245 0.116427 0.008536 O\n0.116427 0.607892 0.912182 O\n0.412182 0.107892 0.616427 O\n0.616427 0.412182 0.107892 O\n0.704245 0.695709 0.087818 O\n0.508536 0.392108 0.804291 O\n0.695709 0.107892 0.991464 O\n0.883573 0.991464 0.795755 O\n0.616427 0.704245 0.508536 O\n0.107892 0.616427 0.412182 O\n0.883573 0.392108 0.087818 O\n0.795755 0.883573 0.991464 O\n0.392108 0.804291 0.508536 O\n0.695709 0.087818 0.704245 O\n0.804291 0.508536 0.392108 O\n0.991464 0.795755 0.883573 O\n0.087818 0.704245 0.695709 O\n0.991464 0.695709 0.107892 O\n0.795755 0.412182 0.804291 O\n0.412182 0.804291 0.795755 O\n0.704245 0.508536 0.616427 O\n0.087818 0.883573 0.392108 O\n0.392108 0.087818 0.883573 O\n0.107892 0.991464 0.695709 O\n0.508536 0.616427 0.704245 O\n0.304291 0.912182 0.295755 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.620010271177859,
"density_atomic": 0.08748669969543496,
"volume": 914.4247100245157,
"volume_molar": 6.883492897737272,
"formula_full": "Ca12 V8 Si12 O48",
"formula_reduced": "Ca3V2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -658.3424911500001,
"energy_per_atom": -8.229281139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.76649115,
"band_gap": 1.8973000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0006476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.086000Z",
"spacegroup": 230
},
{
"id": "mp-698227",
"created_at": "2022-09-04T14:42:03.475472Z",
"structure_string": "Cr2 P4 H26 N4 O20\n1.0\n7.166399 0.000000 0.000000\n-1.847553 8.301768 0.000000\n-1.526466 -3.251983 9.017151\nCr P H N O\n2 4 26 4 20\ndirect\n0.237896 0.803030 0.710852 Cr\n0.762104 0.196970 0.289148 Cr\n0.218114 0.452345 0.773707 P\n0.781886 0.547655 0.226293 P\n0.605684 0.673811 0.797710 P\n0.394316 0.326189 0.202290 P\n0.223652 0.414117 0.994211 H\n0.776347 0.585883 0.005789 H\n0.501925 0.093918 0.732837 H\n0.498075 0.906082 0.267163 H\n0.280876 0.125686 0.703388 H\n0.719124 0.874314 0.296612 H\n0.952658 0.790635 0.496159 H\n0.047342 0.209365 0.503841 H\n0.857966 0.751825 0.628995 H\n0.142034 0.248175 0.371005 H\n0.296544 0.774166 0.438712 H\n0.703456 0.225834 0.561288 H\n0.446806 0.690089 0.526788 H\n0.553194 0.309911 0.473212 H\n0.216590 0.581821 0.447885 H\n0.783410 0.418179 0.552115 H\n0.239253 0.882095 0.996124 H\n0.760747 0.117905 0.003876 H\n0.012467 0.837978 0.902665 H\n0.987533 0.162022 0.097335 H\n0.172410 0.029212 0.937551 H\n0.827590 0.970788 0.062449 H\n0.888028 0.196330 0.765462 H\n0.111972 0.803670 0.234538 H\n0.779961 0.295216 0.875743 H\n0.220039 0.704784 0.124257 H\n0.306314 0.702293 0.506829 N\n0.693686 0.297707 0.493171 N\n0.155504 0.899726 0.909102 N\n0.844496 0.100274 0.090898 N\n0.125151 0.562634 0.700575 O\n0.874849 0.437366 0.299425 O\n0.126035 0.261050 0.693973 O\n0.873965 0.738950 0.306027 O\n0.208135 0.506712 0.940891 O\n0.791865 0.493288 0.059109 O\n0.447873 0.487309 0.770145 O\n0.552127 0.512691 0.229855 O\n0.489599 0.807720 0.830162 O\n0.510401 0.192280 0.169838 O\n0.674197 0.653233 0.655080 O\n0.325803 0.346767 0.344920 O\n0.766638 0.706268 0.934542 O\n0.233362 0.293732 0.065458 O\n0.357843 0.041890 0.707791 O\n0.642157 0.958110 0.292209 O\n0.980697 0.817939 0.605815 O\n0.019303 0.182061 0.394185 O\n0.760355 0.188870 0.793713 O\n0.239645 0.811130 0.206287 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-P",
"density": 1.9503991904602322,
"density_atomic": 0.1043871661292766,
"volume": 536.4644148941422,
"volume_molar": 5.769043248613509,
"formula_full": "Cr2 P4 H26 N4 O20",
"formula_reduced": "CrP2H13(NO5)2",
"formula_anonymous": "AB2C2D10E13",
"energy": -346.7446717,
"energy_per_atom": -6.1918691375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.5626717,
"band_gap": 3.2945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0053694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.711000Z",
"spacegroup": 2
},
{
"id": "mp-1203000",
"created_at": "2022-09-04T14:42:01.603796Z",
"structure_string": "Nd4 H44 S12 O64\n1.0\n7.164680 0.000000 0.000000\n0.000000 11.691246 0.000000\n0.000000 9.890985 15.902158\nNd H S O\n4 44 12 64\ndirect\n0.557139 0.398028 0.679434 Nd\n0.942861 0.398028 0.179434 Nd\n0.442861 0.601972 0.320566 Nd\n0.057139 0.601972 0.820566 Nd\n0.336725 0.882474 0.583108 H\n0.163275 0.882474 0.083108 H\n0.663275 0.117526 0.416892 H\n0.836725 0.117526 0.916892 H\n0.489785 0.751784 0.626632 H\n0.010215 0.751784 0.126632 H\n0.510215 0.248216 0.373368 H\n0.989785 0.248216 0.873368 H\n0.438587 0.832180 0.523535 H\n0.061413 0.832180 0.023535 H\n0.561413 0.167820 0.476465 H\n0.938587 0.167820 0.976465 H\n0.940238 0.345291 0.550583 H\n0.559762 0.345291 0.050583 H\n0.059762 0.654709 0.449417 H\n0.440238 0.654709 0.949417 H\n0.172302 0.329977 0.568316 H\n0.327698 0.329977 0.068316 H\n0.827698 0.670023 0.431684 H\n0.672302 0.670023 0.931684 H\n0.088154 0.285473 0.500817 H\n0.411846 0.285473 0.000817 H\n0.911846 0.714527 0.499183 H\n0.588154 0.714527 0.999183 H\n0.737871 0.892729 0.703253 H\n0.762129 0.892729 0.203253 H\n0.262129 0.107271 0.296747 H\n0.237871 0.107271 0.796747 H\n0.585173 0.944713 0.753297 H\n0.914827 0.944713 0.253297 H\n0.414827 0.055287 0.246703 H\n0.085173 0.055287 0.746703 H\n0.600378 0.029134 0.648585 H\n0.899622 0.029134 0.148585 H\n0.399622 0.970866 0.351415 H\n0.100378 0.970866 0.851415 H\n0.383186 0.113710 0.005671 H\n0.116814 0.113710 0.505671 H\n0.616814 0.886290 0.994329 H\n0.883186 0.886290 0.494329 H\n0.432822 0.245487 0.913721 H\n0.067178 0.245487 0.413721 H\n0.567178 0.754513 0.086279 H\n0.932822 0.754513 0.586279 H\n0.556798 0.527944 0.791306 S\n0.943202 0.527944 0.291306 S\n0.443202 0.472056 0.208694 S\n0.056798 0.472056 0.708694 S\n0.550132 0.305202 0.546404 S\n0.949868 0.305202 0.046404 S\n0.449868 0.694798 0.453596 S\n0.050132 0.694798 0.953596 S\n0.586164 0.088270 0.826518 S\n0.913836 0.088270 0.326518 S\n0.413836 0.911730 0.173482 S\n0.086164 0.911730 0.673482 S\n0.219362 0.425191 0.682817 O\n0.280638 0.425191 0.182817 O\n0.780638 0.574809 0.317183 O\n0.719362 0.574809 0.817183 O\n0.505536 0.601348 0.541472 O\n0.994464 0.601348 0.041472 O\n0.494464 0.398652 0.458528 O\n0.005536 0.398652 0.958528 O\n0.543925 0.601861 0.696383 O\n0.956075 0.601861 0.196383 O\n0.456075 0.398139 0.303617 O\n0.043925 0.398139 0.803617 O\n0.578638 0.382953 0.817617 O\n0.921362 0.382953 0.317617 O\n0.421362 0.617047 0.182383 O\n0.078638 0.617047 0.682383 O\n0.724094 0.179445 0.762484 O\n0.775906 0.179445 0.262484 O\n0.275906 0.820555 0.237516 O\n0.224094 0.820555 0.737516 O\n0.399435 0.291790 0.606118 O\n0.100565 0.291790 0.106118 O\n0.600565 0.708210 0.393882 O\n0.899435 0.708210 0.893882 O\n0.589892 0.170988 0.557110 O\n0.910108 0.170988 0.057110 O\n0.410108 0.829012 0.442890 O\n0.089892 0.829012 0.942890 O\n0.456870 0.843294 0.574291 O\n0.043130 0.843294 0.074291 O\n0.543130 0.156706 0.425709 O\n0.956870 0.156706 0.925709 O\n0.068430 0.350829 0.527438 O\n0.431570 0.350829 0.027438 O\n0.931570 0.649171 0.472562 O\n0.568430 0.649171 0.972562 O\n0.406873 0.170289 0.802820 O\n0.093127 0.170289 0.302820 O\n0.593127 0.829711 0.197180 O\n0.906873 0.829711 0.697180 O\n0.716612 0.354181 0.570751 O\n0.783388 0.354181 0.070751 O\n0.283388 0.645819 0.429249 O\n0.216612 0.645819 0.929249 O\n0.385666 0.546199 0.827604 O\n0.114334 0.546199 0.327604 O\n0.614334 0.453801 0.172396 O\n0.885666 0.453801 0.672396 O\n0.608795 0.936966 0.701749 O\n0.891205 0.936966 0.201749 O\n0.391205 0.063034 0.298251 O\n0.108795 0.063034 0.798251 O\n0.647284 0.054879 0.912085 O\n0.852716 0.054879 0.412085 O\n0.352716 0.945121 0.087915 O\n0.147284 0.945121 0.587915 O\n0.553565 0.962663 0.827913 O\n0.946435 0.962663 0.327913 O\n0.446435 0.037337 0.172087 O\n0.053565 0.037337 0.672087 O\n0.370303 0.212962 0.967853 O\n0.129697 0.212962 0.467853 O\n0.629697 0.787038 0.032147 O\n0.870303 0.787038 0.532147 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Nd",
"H",
"S",
"O"
],
"chemical_system": "H-Nd-O-S",
"density": 2.5307199459257115,
"density_atomic": 0.09309107043017112,
"volume": 1332.0289414118843,
"volume_molar": 6.469085307722709,
"formula_full": "Nd4 H44 S12 O64",
"formula_reduced": "NdH11S3O16",
"formula_anonymous": "AB3C11D16",
"energy": -752.5793881999999,
"energy_per_atom": -6.069188614516128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -708.6113882,
"band_gap": 5.618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.076000Z",
"spacegroup": 14
},
{
"id": "mp-9919",
"created_at": "2022-09-04T14:41:59.233793Z",
"structure_string": "Li2 Zn2 Sb2\n1.0\n2.232405 -3.866639 0.000000\n2.232405 3.866639 0.000000\n0.000000 0.000000 7.238052\nLi Zn Sb\n2 2 2\ndirect\n0.000000 0.000000 0.674608 Li\n0.000000 0.000000 0.174608 Li\n0.333333 0.666667 0.011886 Zn\n0.666667 0.333333 0.511886 Zn\n0.666667 0.333333 0.894506 Sb\n0.333333 0.666667 0.394506 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Sb"
],
"chemical_system": "Li-Sb-Zn",
"density": 5.159037617758053,
"density_atomic": 0.0480167699721972,
"volume": 124.95634344988504,
"volume_molar": 12.541744818501861,
"formula_full": "Li2 Zn2 Sb2",
"formula_reduced": "LiZnSb",
"formula_anonymous": "ABC",
"energy": -17.17320128,
"energy_per_atom": -2.8622002133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.78920128,
"band_gap": 0.4330999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.008000Z",
"spacegroup": 186
},
{
"id": "mp-1195232",
"created_at": "2022-09-04T14:42:03.495375Z",
"structure_string": "Eu4 B8 H32\n1.0\n-6.980194 0.000000 0.000000\n0.000000 0.000000 -7.485319\n0.000000 -8.212657 0.000000\nEu B H\n4 8 32\ndirect\n0.000000 0.250000 0.175180 Eu\n0.500000 0.750000 0.324820 Eu\n0.000000 0.750000 0.824820 Eu\n0.500000 0.250000 0.675180 Eu\n0.754694 0.073572 0.381856 B\n0.745306 0.573572 0.118144 B\n0.254694 0.926428 0.118144 B\n0.245306 0.426428 0.381856 B\n0.245306 0.926428 0.618144 B\n0.254694 0.426428 0.881856 B\n0.745306 0.073572 0.881856 B\n0.754694 0.573572 0.618144 B\n0.666925 0.152828 0.274640 H\n0.833075 0.652828 0.225360 H\n0.166925 0.847172 0.225360 H\n0.333075 0.347172 0.274640 H\n0.333075 0.847172 0.725360 H\n0.166925 0.347172 0.774640 H\n0.833075 0.152828 0.774640 H\n0.666925 0.652828 0.725360 H\n0.861594 0.961073 0.321956 H\n0.638406 0.461073 0.178044 H\n0.361594 0.038927 0.178044 H\n0.138406 0.538927 0.321956 H\n0.138406 0.038927 0.678044 H\n0.361594 0.538927 0.821956 H\n0.638406 0.961073 0.821956 H\n0.861594 0.461073 0.678044 H\n0.850926 0.177566 0.463187 H\n0.649074 0.677566 0.036813 H\n0.350926 0.822434 0.036813 H\n0.149074 0.322434 0.463187 H\n0.149074 0.822434 0.536813 H\n0.350926 0.322434 0.963187 H\n0.649074 0.177566 0.963187 H\n0.850926 0.677566 0.536813 H\n0.640972 0.999716 0.473837 H\n0.859028 0.499716 0.026163 H\n0.140972 0.000284 0.026163 H\n0.359028 0.500284 0.473837 H\n0.359028 0.000284 0.526163 H\n0.140972 0.500284 0.973837 H\n0.859028 0.999716 0.973837 H\n0.640972 0.499716 0.526163 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Eu",
"B",
"H"
],
"chemical_system": "B-Eu-H",
"density": 2.811783331130735,
"density_atomic": 0.10253949756540455,
"volume": 429.1029412537809,
"volume_molar": 5.872996165364272,
"formula_full": "Eu4 B8 H32",
"formula_reduced": "Eu(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -223.33639486,
"energy_per_atom": -5.075827155909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.60839486,
"band_gap": 1.5599,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9990717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.137000Z",
"spacegroup": 60
},
{
"id": "mp-585964",
"created_at": "2022-09-04T14:42:01.325529Z",
"structure_string": "Sb8 S24 N16 Cl56\n1.0\n13.236711 0.000000 0.000000\n0.000000 15.005817 0.000000\n0.000000 0.381664 15.415062\nSb S N Cl\n8 24 16 56\ndirect\n0.171145 0.173631 0.556437 Sb\n0.639120 0.797270 0.914664 Sb\n0.671145 0.326369 0.443563 Sb\n0.328855 0.673631 0.556437 Sb\n0.139120 0.702730 0.085336 Sb\n0.828855 0.826369 0.443563 Sb\n0.360880 0.202730 0.085336 Sb\n0.860880 0.297270 0.914664 Sb\n0.949278 0.614620 0.651455 S\n0.449278 0.885380 0.348545 S\n0.782107 0.642781 0.667596 S\n0.217893 0.357219 0.332404 S\n0.709296 0.599738 0.292268 S\n0.282107 0.857219 0.332404 S\n0.550722 0.114620 0.651455 S\n0.780867 0.590428 0.123688 S\n0.332926 0.036130 0.311454 S\n0.167074 0.536130 0.311454 S\n0.719133 0.090428 0.123688 S\n0.717893 0.142781 0.667596 S\n0.888562 0.109209 0.132222 S\n0.290704 0.400262 0.707732 S\n0.388562 0.390791 0.867779 S\n0.667074 0.963870 0.688546 S\n0.280867 0.909572 0.876312 S\n0.611438 0.609209 0.132222 S\n0.832926 0.463870 0.688546 S\n0.790704 0.099738 0.292268 S\n0.111438 0.890791 0.867779 S\n0.209296 0.900262 0.707732 S\n0.050722 0.385380 0.348545 S\n0.219133 0.409572 0.876312 S\n0.244776 0.457373 0.307988 N\n0.936666 0.510470 0.652769 N\n0.436666 0.989530 0.347231 N\n0.703978 0.081854 0.225406 N\n0.611616 0.624869 0.232887 N\n0.563334 0.010470 0.652769 N\n0.203978 0.418146 0.774594 N\n0.888384 0.124869 0.232887 N\n0.111616 0.875131 0.767113 N\n0.063334 0.489530 0.347231 N\n0.755224 0.542627 0.692012 N\n0.744776 0.042627 0.692012 N\n0.255224 0.957373 0.307988 N\n0.796022 0.581854 0.225406 N\n0.296022 0.918146 0.774594 N\n0.388384 0.375131 0.767113 N\n0.874573 0.823793 0.598103 Cl\n0.202320 0.159090 0.151173 Cl\n0.940222 0.979258 0.111425 Cl\n0.425336 0.239627 0.225941 Cl\n0.762175 0.464393 0.465571 Cl\n0.440222 0.520742 0.888575 Cl\n0.237825 0.535607 0.534429 Cl\n0.585452 0.185780 0.427603 Cl\n0.125427 0.176207 0.401897 Cl\n0.705133 0.830269 0.056112 Cl\n0.499228 0.153509 0.774651 Cl\n0.824085 0.246309 0.479358 Cl\n0.414548 0.814220 0.572397 Cl\n0.281861 0.670095 0.707234 Cl\n0.737825 0.964393 0.465571 Cl\n0.085452 0.314220 0.572397 Cl\n0.175915 0.753691 0.520642 Cl\n0.294867 0.169731 0.943888 Cl\n0.481100 0.753400 0.979131 Cl\n0.797680 0.840910 0.848827 Cl\n0.500772 0.846491 0.225349 Cl\n0.574664 0.760373 0.774059 Cl\n0.059778 0.020742 0.888575 Cl\n0.578159 0.948234 0.896512 Cl\n0.000772 0.653509 0.774651 Cl\n0.794867 0.330269 0.056112 Cl\n0.781861 0.829905 0.292766 Cl\n0.675915 0.746309 0.479358 Cl\n0.702109 0.644341 0.932411 Cl\n0.520892 0.408026 0.410797 Cl\n0.262175 0.035607 0.534429 Cl\n0.078159 0.551766 0.103488 Cl\n0.202109 0.855659 0.067589 Cl\n0.421841 0.051766 0.103488 Cl\n0.297891 0.355659 0.067589 Cl\n0.205133 0.669731 0.943888 Cl\n0.921841 0.448234 0.896512 Cl\n0.559778 0.479258 0.111425 Cl\n0.718139 0.329905 0.292766 Cl\n0.518900 0.246600 0.020869 Cl\n0.479108 0.591974 0.589203 Cl\n0.324085 0.253691 0.520642 Cl\n0.702320 0.340910 0.848827 Cl\n0.297680 0.659090 0.151173 Cl\n0.981100 0.746600 0.020869 Cl\n0.218139 0.170095 0.707234 Cl\n0.914548 0.685780 0.427603 Cl\n0.925336 0.260373 0.774059 Cl\n0.020892 0.091974 0.589203 Cl\n0.797891 0.144341 0.932411 Cl\n0.018900 0.253400 0.979131 Cl\n0.074664 0.739627 0.225941 Cl\n0.979108 0.908026 0.410797 Cl\n0.625427 0.323793 0.598103 Cl\n0.999228 0.346491 0.225349 Cl\n0.374573 0.676207 0.401897 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.143895237263262,
"density_atomic": 0.03396630701243632,
"volume": 3061.857739256781,
"volume_molar": 17.729748358557416,
"formula_full": "Sb8 S24 N16 Cl56",
"formula_reduced": "SbS3N2Cl7",
"formula_anonymous": "AB2C3D7",
"energy": -433.92650396,
"energy_per_atom": -4.172370230384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.76650396,
"band_gap": 1.6807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1411332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.481000Z",
"spacegroup": 14
},
{
"id": "mp-27261",
"created_at": "2022-09-04T14:42:18.462009Z",
"structure_string": "Ba7 B12 Ir12\n1.0\n5.271346 -7.725182 0.000000\n5.271346 7.725182 0.000000\n-6.049944 0.000000 7.131880\nBa B Ir\n7 12 12\ndirect\n0.010994 0.707390 0.707390 Ba\n0.707390 0.707390 0.010994 Ba\n0.707390 0.010994 0.707390 Ba\n0.292610 0.989006 0.292610 Ba\n0.989006 0.292610 0.292610 Ba\n0.292610 0.292610 0.989006 Ba\n0.500000 0.500000 0.500000 Ba\n0.272970 0.727030 0.500000 B\n0.727030 0.500000 0.272970 B\n0.500000 0.272970 0.727030 B\n0.727030 0.272970 0.500000 B\n0.272970 0.500000 0.727030 B\n0.500000 0.727030 0.272970 B\n0.059210 0.940790 0.500000 B\n0.940790 0.500000 0.059210 B\n0.500000 0.059210 0.940790 B\n0.940790 0.059210 0.500000 B\n0.059210 0.500000 0.940790 B\n0.500000 0.940790 0.059210 B\n0.669568 0.330432 0.000000 Ir\n0.330432 0.000000 0.669568 Ir\n0.000000 0.669568 0.330432 Ir\n0.330432 0.669568 0.000000 Ir\n0.669568 0.000000 0.330432 Ir\n0.000000 0.330432 0.669568 Ir\n0.615254 0.235907 0.235907 Ir\n0.235907 0.235907 0.615254 Ir\n0.235907 0.615254 0.235907 Ir\n0.764093 0.384746 0.764093 Ir\n0.384746 0.764093 0.764093 Ir\n0.764093 0.764093 0.384746 Ir\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ba",
"B",
"Ir"
],
"chemical_system": "B-Ba-Ir",
"density": 9.71315401173113,
"density_atomic": 0.053370027645044775,
"volume": 580.8503642939042,
"volume_molar": 11.283750497661838,
"formula_full": "Ba7 B12 Ir12",
"formula_reduced": "Ba7(BIr)12",
"formula_anonymous": "A7B12C12",
"energy": -214.80110054,
"energy_per_atom": -6.929067759354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.80110054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0654412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.793000Z",
"spacegroup": 166
}
]
}