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=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12156",
"results": [
{
"id": "mp-23520",
"created_at": "2022-09-04T14:40:29.467245Z",
"structure_string": "In2 Pb4 I10\n1.0\n-4.505071 4.505071 7.786249\n4.505071 -4.505071 7.786249\n4.505071 4.505071 -7.786249\nIn Pb I\n2 4 10\ndirect\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.663378 0.163378 0.826756 Pb\n0.336622 0.836622 0.173244 Pb\n0.836622 0.663378 0.500000 Pb\n0.163378 0.336622 0.500000 Pb\n0.295675 0.795675 0.812922 I\n0.704325 0.204325 0.187078 I\n0.982753 0.482753 0.187078 I\n0.017247 0.517247 0.812922 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.517247 0.704325 0.500000 I\n0.482753 0.295675 0.500000 I\n0.204325 0.017247 0.500000 I\n0.795675 0.982753 0.500000 I\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Pb",
"I"
],
"chemical_system": "I-In-Pb",
"density": 6.11425611701856,
"density_atomic": 0.025312114333477444,
"volume": 632.108396367293,
"volume_molar": 23.791535865635694,
"formula_full": "In2 Pb4 I10",
"formula_reduced": "InPb2I5",
"formula_anonymous": "AB2C5",
"energy": -48.36923927,
"energy_per_atom": -3.023077454375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.57923927,
"band_gap": 1.8572000000000009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.457000Z",
"spacegroup": 140
},
{
"id": "mp-504520",
"created_at": "2022-09-04T14:40:29.466827Z",
"structure_string": "Rb2 Eu6 F20\n1.0\n0.000000 6.011244 6.011244\n6.011244 0.000000 6.011244\n6.011244 6.011244 0.000000\nRb Eu F\n2 6 20\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.239197 0.239197 0.760803 Eu\n0.239197 0.760803 0.760803 Eu\n0.760803 0.239197 0.239197 Eu\n0.239197 0.760803 0.239197 Eu\n0.760803 0.239197 0.760803 Eu\n0.760803 0.760803 0.239197 Eu\n0.888769 0.333692 0.888769 F\n0.111231 0.111231 0.666308 F\n0.666308 0.111231 0.111231 F\n0.111231 0.111231 0.111231 F\n0.333692 0.888769 0.888769 F\n0.888769 0.888769 0.888769 F\n0.888769 0.888769 0.333692 F\n0.111231 0.666308 0.111231 F\n0.169442 0.830558 0.500000 F\n0.500000 0.830558 0.169442 F\n0.169442 0.500000 0.500000 F\n0.500000 0.500000 0.830558 F\n0.500000 0.500000 0.169442 F\n0.500000 0.830558 0.500000 F\n0.169442 0.500000 0.830558 F\n0.830558 0.500000 0.500000 F\n0.500000 0.169442 0.500000 F\n0.830558 0.500000 0.169442 F\n0.500000 0.169442 0.830558 F\n0.830558 0.169442 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Eu",
"F"
],
"chemical_system": "Eu-F-Rb",
"density": 5.590847298793613,
"density_atomic": 0.06445178740181215,
"volume": 434.43325823439835,
"volume_molar": 9.343636542546344,
"formula_full": "Rb2 Eu6 F20",
"formula_reduced": "RbEu3F10",
"formula_anonymous": "AB3C10",
"energy": -206.15715356,
"energy_per_atom": -7.362755484285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.91715356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0078687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.703000Z",
"spacegroup": 225
},
{
"id": "mp-558663",
"created_at": "2022-09-04T14:40:31.120247Z",
"structure_string": "Ca2 Cu1 Te4 Cl2 O10\n1.0\n5.439454 0.000000 0.000000\n1.540089 7.170456 0.000000\n1.649055 2.394287 8.341259\nCa Cu Te Cl O\n2 1 4 2 10\ndirect\n0.828662 0.899451 0.894723 Ca\n0.171338 0.100549 0.105277 Ca\n0.000000 0.000000 0.500000 Cu\n0.392409 0.180890 0.607008 Te\n0.382858 0.591015 0.146382 Te\n0.617142 0.408985 0.853618 Te\n0.607591 0.819110 0.392992 Te\n0.878853 0.403165 0.346739 Cl\n0.121147 0.596835 0.653261 Cl\n0.670305 0.602663 0.973004 O\n0.343494 0.047044 0.378183 O\n0.166375 0.801399 0.035826 O\n0.105443 0.053932 0.679560 O\n0.833625 0.198601 0.964174 O\n0.329695 0.397337 0.026996 O\n0.546456 0.827986 0.177802 O\n0.656506 0.952956 0.621817 O\n0.894557 0.946068 0.320440 O\n0.453544 0.172014 0.822198 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Cu-O-Te",
"density": 4.517099526318676,
"density_atomic": 0.058400949884022814,
"volume": 325.3371740995941,
"volume_molar": 10.3117171415178,
"formula_full": "Ca2 Cu1 Te4 Cl2 O10",
"formula_reduced": "Ca2CuTe4(ClO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -110.35974644,
"energy_per_atom": -5.808407707368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.26174644,
"band_gap": 0.5422000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.417000Z",
"spacegroup": 2
},
{
"id": "mp-1205390",
"created_at": "2022-09-04T14:40:31.147620Z",
"structure_string": "Nb12 Si4\n1.0\n0.000000 0.000000 5.166176\n-5.176458 5.176458 2.583088\n-5.176458 -5.176458 2.583088\nNb Si\n12 4\ndirect\n0.661175 0.181011 0.017649 Nb\n0.859834 0.818989 0.982351 Nb\n0.157814 0.982351 0.181011 Nb\n0.321177 0.017649 0.818989 Nb\n0.996575 0.375832 0.660879 Nb\n0.033286 0.624168 0.339121 Nb\n0.627593 0.339121 0.375832 Nb\n0.342546 0.660879 0.624168 Nb\n0.030782 0.404979 0.028955 Nb\n0.464716 0.595021 0.971045 Nb\n0.564239 0.971045 0.404979 Nb\n0.940263 0.028955 0.595021 Nb\n0.488157 0.323757 0.739241 Si\n0.551155 0.676243 0.260759 Si\n0.188086 0.260759 0.323757 Si\n0.772601 0.739241 0.676243 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.360484962091741,
"density_atomic": 0.0577903600400539,
"volume": 276.8627845355275,
"volume_molar": 10.42066662299061,
"formula_full": "Nb12 Si4",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy": -149.09835843000002,
"energy_per_atom": -9.318647401875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.38235843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.803000Z",
"spacegroup": 82
},
{
"id": "mp-6685",
"created_at": "2022-09-04T14:40:33.732936Z",
"structure_string": "Cr4 Fe1 Cu1 S8\n1.0\n0.000000 4.955952 4.955952\n4.955952 0.000000 4.955952\n4.955952 4.955952 0.000000\nCr Fe Cu S\n4 1 1 8\ndirect\n0.622657 0.622657 0.622657 Cr\n0.132028 0.622657 0.622657 Cr\n0.622657 0.622657 0.132028 Cr\n0.622657 0.132028 0.622657 Cr\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n0.867087 0.867087 0.398740 S\n0.867087 0.398740 0.867087 S\n0.398740 0.867087 0.867087 S\n0.867087 0.867087 0.867087 S\n0.382920 0.382920 0.851241 S\n0.382920 0.851241 0.382920 S\n0.382920 0.382920 0.382920 S\n0.851241 0.382920 0.382920 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Fe-S",
"density": 3.9826567818969507,
"density_atomic": 0.05750647743876154,
"volume": 243.4508358629435,
"volume_molar": 10.472108583616444,
"formula_full": "Cr4 Fe1 Cu1 S8",
"formula_reduced": "Cr4FeCuS8",
"formula_anonymous": "ABC4D8",
"energy": -96.69536144,
"energy_per_atom": -6.906811531428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.67136144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.749205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.779000Z",
"spacegroup": 216
},
{
"id": "mp-38322",
"created_at": "2022-09-04T14:40:29.562572Z",
"structure_string": "Mg2 I4 O12\n1.0\n5.314413 0.000000 0.000000\n0.000000 5.558095 0.000000\n0.000000 0.049841 9.504921\nMg I O\n2 4 12\ndirect\n0.424014 0.765543 0.746236 Mg\n0.924014 0.234457 0.253764 Mg\n0.000881 0.737602 0.066262 I\n0.523411 0.729924 0.399207 I\n0.023411 0.270076 0.600793 I\n0.500881 0.262398 0.933738 I\n0.136897 0.152364 0.432773 O\n0.153367 0.017966 0.122812 O\n0.636897 0.847636 0.567227 O\n0.205304 0.551099 0.604975 O\n0.710725 0.341456 0.079827 O\n0.653367 0.982034 0.877188 O\n0.210830 0.087579 0.723956 O\n0.705304 0.448901 0.395025 O\n0.710830 0.912421 0.276044 O\n0.643072 0.465912 0.803024 O\n0.143072 0.534088 0.196976 O\n0.210725 0.658544 0.920173 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"I",
"O"
],
"chemical_system": "I-Mg-O",
"density": 4.425364279286994,
"density_atomic": 0.06411250208164991,
"volume": 280.7564736293751,
"volume_molar": 9.393083352651805,
"formula_full": "Mg2 I4 O12",
"formula_reduced": "Mg(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -93.87969155,
"energy_per_atom": -5.215538419444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.63569155,
"band_gap": 3.4994999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.259000Z",
"spacegroup": 4
},
{
"id": "mp-1190282",
"created_at": "2022-09-04T14:40:36.645941Z",
"structure_string": "Ho12 Ni4 Ge8\n1.0\n4.146817 0.000000 0.000000\n0.000000 11.240570 0.000000\n0.000000 0.000000 11.327241\nHo Ni Ge\n12 4 8\ndirect\n0.250000 0.058148 0.878783 Ho\n0.250000 0.441852 0.378783 Ho\n0.750000 0.941852 0.121217 Ho\n0.750000 0.558148 0.621217 Ho\n0.250000 0.128624 0.555944 Ho\n0.250000 0.371376 0.055944 Ho\n0.750000 0.871376 0.444056 Ho\n0.750000 0.628624 0.944056 Ho\n0.250000 0.801841 0.718691 Ho\n0.250000 0.698159 0.218691 Ho\n0.750000 0.198159 0.281309 Ho\n0.750000 0.301841 0.781309 Ho\n0.250000 0.369192 0.629231 Ni\n0.250000 0.130808 0.129231 Ni\n0.750000 0.630808 0.370769 Ni\n0.750000 0.869192 0.870769 Ni\n0.250000 0.814907 0.981883 Ge\n0.250000 0.685093 0.481883 Ge\n0.750000 0.185093 0.018117 Ge\n0.750000 0.314907 0.518117 Ge\n0.250000 0.495842 0.809938 Ge\n0.250000 0.004158 0.309938 Ge\n0.750000 0.504158 0.190062 Ge\n0.750000 0.995842 0.690062 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ho-Ni",
"density": 8.7904779579589,
"density_atomic": 0.04545523383201736,
"volume": 527.9920039283812,
"volume_molar": 13.248509032546602,
"formula_full": "Ho12 Ni4 Ge8",
"formula_reduced": "Ho3NiGe2",
"formula_anonymous": "AB2C3",
"energy": -134.15162169,
"energy_per_atom": -5.589650903750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.15162169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4369033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.559000Z",
"spacegroup": 62
},
{
"id": "mp-14474",
"created_at": "2022-09-04T14:40:29.596155Z",
"structure_string": "Ta4 Pt2 Se14\n1.0\n1.786945 7.848122 0.000000\n-1.786945 7.848122 0.000000\n0.000000 6.304355 17.919228\nTa Pt Se\n4 2 14\ndirect\n0.839165 0.839165 0.398442 Ta\n0.160835 0.160835 0.601558 Ta\n0.234827 0.234827 0.906870 Ta\n0.765173 0.765173 0.093130 Ta\n0.301542 0.301542 0.210614 Pt\n0.698458 0.698458 0.789386 Pt\n0.266934 0.266934 0.693041 Se\n0.733066 0.733066 0.306959 Se\n0.205629 0.205629 0.447937 Se\n0.794371 0.794371 0.552063 Se\n0.546388 0.546388 0.582223 Se\n0.453612 0.453612 0.417777 Se\n0.652624 0.652624 0.009968 Se\n0.347376 0.347376 0.990032 Se\n0.413530 0.413530 0.293343 Se\n0.586470 0.586470 0.706657 Se\n0.904565 0.904565 0.129779 Se\n0.095435 0.095435 0.870221 Se\n0.155540 0.155540 0.170745 Se\n0.844460 0.844460 0.829255 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Pt",
"Se"
],
"chemical_system": "Pt-Se-Ta",
"density": 7.332606221569608,
"density_atomic": 0.03979273350406418,
"volume": 502.6043259369785,
"volume_molar": 15.133769986887017,
"formula_full": "Ta4 Pt2 Se14",
"formula_reduced": "Ta2PtSe7",
"formula_anonymous": "AB2C7",
"energy": -127.54781739,
"energy_per_atom": -6.3773908695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.93981739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.575000Z",
"spacegroup": 12
},
{
"id": "mp-570520",
"created_at": "2022-09-04T14:40:31.139150Z",
"structure_string": "Zr2 Hg6 Se4 Cl12\n1.0\n7.732309 0.000000 0.000000\n0.000000 6.785931 0.000000\n0.000000 0.416863 13.497250\nZr Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.294358 0.006852 0.739137 Hg\n0.794358 0.993148 0.760863 Hg\n0.205642 0.006852 0.239137 Hg\n0.500000 0.000000 0.000000 Hg\n0.705642 0.993148 0.260863 Hg\n0.000000 0.000000 0.500000 Hg\n0.462922 0.821024 0.168990 Se\n0.962922 0.178976 0.331010 Se\n0.037078 0.821024 0.668990 Se\n0.537078 0.178976 0.831010 Se\n0.351056 0.809168 0.441771 Cl\n0.221935 0.363415 0.565567 Cl\n0.050503 0.351511 0.835917 Cl\n0.278065 0.363415 0.065567 Cl\n0.778065 0.636585 0.434433 Cl\n0.148944 0.809168 0.941771 Cl\n0.449497 0.351511 0.335917 Cl\n0.851056 0.190832 0.058229 Cl\n0.949497 0.648489 0.164083 Cl\n0.550503 0.648489 0.664083 Cl\n0.648944 0.190832 0.558229 Cl\n0.721935 0.636585 0.934433 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se-Zr",
"density": 4.987771570208066,
"density_atomic": 0.033888106959812446,
"volume": 708.2130621359686,
"volume_molar": 17.770661451055954,
"formula_full": "Zr2 Hg6 Se4 Cl12",
"formula_reduced": "ZrHg3(SeCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -88.79509904,
"energy_per_atom": -3.699795793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.53909904,
"band_gap": 2.5759,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.571000Z",
"spacegroup": 14
},
{
"id": "mp-16646",
"created_at": "2022-09-04T14:40:29.673702Z",
"structure_string": "Pr4 Mg4 Rh4\n1.0\n4.220151 0.000000 0.000000\n0.000000 7.302765 0.000000\n0.000000 0.000000 8.755050\nPr Mg Rh\n4 4 4\ndirect\n0.250000 0.038267 0.320973 Pr\n0.750000 0.961733 0.679027 Pr\n0.250000 0.538267 0.179027 Pr\n0.750000 0.461733 0.820973 Pr\n0.250000 0.133418 0.942614 Mg\n0.750000 0.866582 0.057386 Mg\n0.250000 0.633418 0.557386 Mg\n0.750000 0.366582 0.442614 Mg\n0.750000 0.246546 0.126458 Rh\n0.250000 0.753454 0.873542 Rh\n0.750000 0.746546 0.373542 Rh\n0.250000 0.253454 0.626458 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Rh"
],
"chemical_system": "Mg-Pr-Rh",
"density": 6.600264747943157,
"density_atomic": 0.044474113422514186,
"volume": 269.81988119689476,
"volume_molar": 13.54077753678481,
"formula_full": "Pr4 Mg4 Rh4",
"formula_reduced": "PrMgRh",
"formula_anonymous": "ABC",
"energy": -61.94720102,
"energy_per_atom": -5.1622667516666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.94720102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.611000Z",
"spacegroup": 62
},
{
"id": "mp-1101967",
"created_at": "2022-09-04T14:40:31.168219Z",
"structure_string": "Nb4 Co4 As4\n1.0\n3.761779 0.000000 0.000000\n0.000000 6.302080 0.000000\n0.000000 0.000000 7.154899\nNb Co As\n4 4 4\ndirect\n0.250000 0.024666 0.327590 Nb\n0.250000 0.524666 0.172410 Nb\n0.750000 0.975334 0.672410 Nb\n0.750000 0.475334 0.827590 Nb\n0.250000 0.149911 0.936912 Co\n0.250000 0.649911 0.563088 Co\n0.750000 0.850089 0.063088 Co\n0.750000 0.350089 0.436912 Co\n0.250000 0.278259 0.621071 As\n0.250000 0.778259 0.878929 As\n0.750000 0.721741 0.378929 As\n0.750000 0.221741 0.121071 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Co",
"As"
],
"chemical_system": "As-Co-Nb",
"density": 8.879675401688207,
"density_atomic": 0.07074578157908507,
"volume": 169.62142098303738,
"volume_molar": 8.51236727559224,
"formula_full": "Nb4 Co4 As4",
"formula_reduced": "NbCoAs",
"formula_anonymous": "ABC",
"energy": -93.71568678,
"energy_per_atom": -7.809640565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.71568678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.335000Z",
"spacegroup": 62
},
{
"id": "mp-754153",
"created_at": "2022-09-04T14:40:29.920367Z",
"structure_string": "Li4 H8 Br4 O4\n1.0\n4.064159 -4.100554 0.000000\n4.064159 4.100554 0.000000\n0.000000 0.000000 8.046462\nLi H Br O\n4 8 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.682830 0.317170 0.250000 Li\n0.317170 0.682830 0.750000 Li\n0.600585 0.209835 0.941266 H\n0.209835 0.600585 0.058734 H\n0.209835 0.600585 0.441266 H\n0.600585 0.209835 0.558734 H\n0.790165 0.399415 0.558734 H\n0.399415 0.790165 0.058734 H\n0.790165 0.399415 0.941266 H\n0.399415 0.790165 0.441266 H\n0.219693 0.277251 0.250000 Br\n0.277251 0.219693 0.750000 Br\n0.722749 0.780307 0.250000 Br\n0.780307 0.722749 0.750000 Br\n0.744650 0.255350 0.000339 O\n0.744650 0.255350 0.499661 O\n0.255350 0.744650 0.500339 O\n0.255350 0.744650 0.999661 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.596999797537754,
"density_atomic": 0.07457303346829006,
"volume": 268.1934617626142,
"volume_molar": 8.075493888230701,
"formula_full": "Li4 H8 Br4 O4",
"formula_reduced": "LiH2BrO",
"formula_anonymous": "ABCD2",
"energy": -91.20955489,
"energy_per_atom": -4.5604777445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.32555489,
"band_gap": 4.3086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.477000Z",
"spacegroup": 63
}
]
}