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=148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=146",
"results": [
{
"id": "mp-29415",
"created_at": "2022-09-04T14:48:23.728791Z",
"structure_string": "Cd6 P2 Cl6\n1.0\n3.899469 -6.754078 0.000000\n3.899469 6.754078 0.000000\n0.000000 0.000000 7.257303\nCd P Cl\n6 2 6\ndirect\n0.666667 0.333333 0.485215 Cd\n0.333333 0.666667 0.514785 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.142086 P\n0.333333 0.666667 0.857914 P\n0.342509 0.171255 0.690579 Cl\n0.828745 0.657491 0.690579 Cl\n0.657491 0.828745 0.309421 Cl\n0.171255 0.342509 0.309421 Cl\n0.171255 0.828745 0.309421 Cl\n0.828745 0.171255 0.690579 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.122861068164101,
"density_atomic": 0.036622774287901214,
"volume": 382.2757907400006,
"volume_molar": 16.443704435547062,
"formula_full": "Cd6 P2 Cl6",
"formula_reduced": "Cd3PCl3",
"formula_anonymous": "AB3C3",
"energy": -41.48445362,
"energy_per_atom": -2.9631752585714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.80045362,
"band_gap": 1.8279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:02.809000Z",
"spacegroup": 164
},
{
"id": "mp-30421",
"created_at": "2022-09-04T14:48:17.970168Z",
"structure_string": "Sr9 Au6\n1.0\n6.808073 -4.881695 0.000000\n6.808073 4.881695 0.000000\n3.307678 0.000000 7.696757\nSr Au\n9 6\ndirect\n0.893539 0.168624 0.658117 Sr\n0.658117 0.893539 0.168624 Sr\n0.168624 0.658117 0.893539 Sr\n0.106461 0.831376 0.341883 Sr\n0.341883 0.106461 0.831376 Sr\n0.831376 0.341883 0.106461 Sr\n0.500000 0.500000 0.500000 Sr\n0.298037 0.298037 0.298037 Sr\n0.701963 0.701963 0.701963 Sr\n0.907992 0.543734 0.346339 Au\n0.346339 0.907992 0.543734 Au\n0.543734 0.346339 0.907992 Au\n0.092008 0.456266 0.653661 Au\n0.653661 0.092008 0.456266 Au\n0.456266 0.653661 0.092008 Au\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Sr",
"Au"
],
"chemical_system": "Au-Sr",
"density": 6.395379818487721,
"density_atomic": 0.029319640588195275,
"volume": 511.6024514311177,
"volume_molar": 20.539613171195025,
"formula_full": "Sr9 Au6",
"formula_reduced": "Sr3Au2",
"formula_anonymous": "A2B3",
"energy": -44.88030211,
"energy_per_atom": -2.992020140666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.88030211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.834000Z",
"spacegroup": 148
},
{
"id": "mp-2321",
"created_at": "2022-09-04T14:48:17.970816Z",
"structure_string": "Tb6 Ge10\n1.0\n0.000000 6.919154 8.716288\n2.901171 0.000000 8.716288\n2.901171 6.919154 0.000000\nTb Ge\n6 10\ndirect\n0.353780 0.309481 0.664190 Tb\n0.664190 0.672549 0.353780 Tb\n0.577451 0.585810 0.940519 Tb\n0.940519 0.896220 0.577451 Tb\n0.251254 0.248746 0.251254 Tb\n0.001254 0.998746 0.001254 Tb\n0.923213 0.750582 0.254027 Ge\n0.254027 0.072177 0.923213 Ge\n0.177823 0.995973 0.499418 Ge\n0.499418 0.326787 0.177823 Ge\n0.779517 0.851335 0.031988 Ge\n0.031988 0.337160 0.779517 Ge\n0.451331 0.548669 0.451331 Ge\n0.701331 0.798669 0.701331 Ge\n0.398665 0.470483 0.912840 Ge\n0.912840 0.218012 0.398665 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ge"
],
"chemical_system": "Ge-Tb",
"density": 7.97183139488215,
"density_atomic": 0.045722723443419905,
"volume": 349.9354105579336,
"volume_molar": 13.171001870551665,
"formula_full": "Tb6 Ge10",
"formula_reduced": "Tb3Ge5",
"formula_anonymous": "A3B5",
"energy": -85.5978701,
"energy_per_atom": -5.34986688125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.5978701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.668000Z",
"spacegroup": 43
},
{
"id": "mp-1197983",
"created_at": "2022-09-04T14:48:22.411074Z",
"structure_string": "Cd4 P8 H40 N8 O32\n1.0\n6.543153 0.000000 0.000000\n0.000000 10.778890 0.000000\n-3.030649 0.000000 13.017206\nCd P H N O\n4 8 40 8 32\ndirect\n0.041229 0.187265 0.649772 Cd\n0.958771 0.687265 0.850228 Cd\n0.958771 0.812735 0.350228 Cd\n0.041229 0.312735 0.149772 Cd\n0.263937 0.471947 0.604906 P\n0.736063 0.971947 0.895094 P\n0.736063 0.528053 0.395094 P\n0.263937 0.028053 0.104906 P\n0.046229 0.184451 0.918167 P\n0.953771 0.684451 0.581833 P\n0.953771 0.815549 0.081833 P\n0.046229 0.315549 0.418167 P\n0.305531 0.042867 0.937664 H\n0.694469 0.542867 0.562336 H\n0.694469 0.957133 0.062336 H\n0.305531 0.457133 0.437664 H\n0.309027 0.812212 0.110596 H\n0.690973 0.312212 0.389404 H\n0.690973 0.187788 0.889404 H\n0.309027 0.687788 0.610596 H\n0.481914 0.133543 0.656489 H\n0.518086 0.633544 0.843511 H\n0.518086 0.866456 0.343511 H\n0.481914 0.366457 0.156489 H\n0.413675 0.045225 0.739346 H\n0.586325 0.545225 0.760654 H\n0.586325 0.954775 0.260654 H\n0.413675 0.454775 0.239346 H\n0.621360 0.324093 0.628281 H\n0.378640 0.824093 0.871719 H\n0.378640 0.675907 0.371719 H\n0.621360 0.175907 0.128281 H\n0.616988 0.220445 0.541760 H\n0.383012 0.720445 0.958240 H\n0.383012 0.779555 0.458240 H\n0.616988 0.279555 0.041760 H\n0.067443 0.429178 0.899493 H\n0.932557 0.929178 0.600507 H\n0.932557 0.570822 0.100507 H\n0.067443 0.070822 0.399493 H\n0.100238 0.456103 0.786550 H\n0.899762 0.956103 0.713450 H\n0.899762 0.543897 0.213450 H\n0.100238 0.043897 0.286550 H\n0.390018 0.309535 0.872211 H\n0.609982 0.809535 0.627789 H\n0.609982 0.690465 0.127789 H\n0.390018 0.190465 0.372211 H\n0.572968 0.409433 0.891833 H\n0.427032 0.909433 0.608167 H\n0.427032 0.590567 0.108167 H\n0.572968 0.090567 0.391833 H\n0.212211 0.079445 0.982854 N\n0.787789 0.579445 0.517146 N\n0.787789 0.920555 0.017146 N\n0.212211 0.420555 0.482854 N\n0.193328 0.879067 0.106208 N\n0.806672 0.379067 0.393792 N\n0.806672 0.120933 0.893792 N\n0.193328 0.620933 0.606208 N\n0.130574 0.396883 0.662341 O\n0.869426 0.896883 0.837659 O\n0.869426 0.603117 0.337659 O\n0.130574 0.103117 0.162341 O\n0.502188 0.470883 0.642786 O\n0.497812 0.970883 0.857214 O\n0.497812 0.529117 0.357214 O\n0.502188 0.029117 0.142786 O\n0.033092 0.302535 0.979329 O\n0.966908 0.802535 0.520671 O\n0.966908 0.697465 0.020671 O\n0.033092 0.197465 0.479329 O\n0.126023 0.209401 0.821865 O\n0.873977 0.709401 0.678135 O\n0.873977 0.790599 0.178135 O\n0.126023 0.290599 0.321865 O\n0.368615 0.077038 0.667439 O\n0.631385 0.577038 0.832561 O\n0.631385 0.922962 0.332561 O\n0.368615 0.422962 0.167439 O\n0.667161 0.238073 0.616584 O\n0.332839 0.738073 0.883416 O\n0.332839 0.761927 0.383416 O\n0.667161 0.261927 0.116584 O\n0.106067 0.494365 0.854447 O\n0.893933 0.994365 0.645553 O\n0.893933 0.505635 0.145553 O\n0.106067 0.005635 0.354447 O\n0.536314 0.324023 0.908443 O\n0.463686 0.824023 0.591557 O\n0.463686 0.675977 0.091557 O\n0.536314 0.175977 0.408443 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Cd",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-P",
"density": 2.4630833012747004,
"density_atomic": 0.10020950897626948,
"volume": 918.0765472245396,
"volume_molar": 6.009550212870614,
"formula_full": "Cd4 P8 H40 N8 O32",
"formula_reduced": "CdP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -539.1771188299999,
"energy_per_atom": -5.8606208568478255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.30511883,
"band_gap": 4.1723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3410658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.749000Z",
"spacegroup": 14
},
{
"id": "mp-1102596",
"created_at": "2022-09-04T14:48:18.000785Z",
"structure_string": "Sm2 In8 Co1\n1.0\n4.652709 0.000000 0.000000\n0.000000 4.652709 0.000000\n0.000000 0.000000 12.157873\nSm In Co\n2 8 1\ndirect\n0.000000 0.000000 0.694094 Sm\n0.000000 0.000000 0.305906 Sm\n0.500000 0.000000 0.882352 In\n0.000000 0.500000 0.882352 In\n0.500000 0.000000 0.117648 In\n0.000000 0.500000 0.117648 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.698461 In\n0.500000 0.500000 0.301539 In\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sm",
"In",
"Co"
],
"chemical_system": "Co-In-Sm",
"density": 8.064502364664097,
"density_atomic": 0.04179490102679938,
"volume": 263.1899999702517,
"volume_molar": 14.408792967684104,
"formula_full": "Sm2 In8 Co1",
"formula_reduced": "Sm2In8Co",
"formula_anonymous": "AB2C8",
"energy": -42.12690195,
"energy_per_atom": -3.8297183590909087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.12690195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1138255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:04.214000Z",
"spacegroup": 123
},
{
"id": "mp-1182326",
"created_at": "2022-09-04T14:48:22.538870Z",
"structure_string": "Ca2 B5 Cl1 O10\n1.0\n6.267075 0.000000 0.000000\n-3.004906 -5.818411 0.000000\n-3.102909 0.361983 -5.756798\nCa B Cl O\n2 5 1 10\ndirect\n0.990142 0.951854 0.000455 Ca\n0.671219 0.549287 0.479806 Ca\n0.345981 0.871973 0.482656 B\n0.690864 0.089302 0.332290 B\n0.100543 0.034362 0.552779 B\n0.495384 0.016130 0.886639 B\n0.126379 0.423117 0.435152 B\n0.150216 0.494687 0.937649 Cl\n0.905341 0.570979 0.878711 O\n0.320408 0.642509 0.452141 O\n0.550332 0.959077 0.729709 O\n0.084244 0.853058 0.433429 O\n0.430331 0.028114 0.315434 O\n0.680563 0.033759 0.114184 O\n0.861960 0.351261 0.385855 O\n0.831700 0.971810 0.517984 O\n0.268141 0.048186 0.812631 O\n0.225854 0.262334 0.468995 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"B",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-O",
"density": 2.607728890435718,
"density_atomic": 0.08574765000573056,
"volume": 209.91828929185874,
"volume_molar": 7.023097145633189,
"formula_full": "Ca2 B5 Cl1 O10",
"formula_reduced": "Ca2B5ClO10",
"formula_anonymous": "AB2C5D10",
"energy": -139.36971991,
"energy_per_atom": -7.7427622172222215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.49971991,
"band_gap": 2.8906,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.773000Z",
"spacegroup": 1
},
{
"id": "mp-643841",
"created_at": "2022-09-04T14:48:22.546980Z",
"structure_string": "K1 V2 P2 H4 O13\n1.0\n6.256664 0.000000 0.000000\n-0.117654 -6.296059 0.000000\n-1.898148 0.027215 -6.651229\nK V P H O\n1 2 2 4 13\ndirect\n0.000000 0.000000 0.000000 K\n0.286204 0.754972 0.598072 V\n0.713796 0.245028 0.401928 V\n0.249733 0.250097 0.501252 P\n0.750267 0.749903 0.498748 P\n0.506733 0.724545 0.035872 H\n0.493267 0.275455 0.964128 H\n0.253546 0.636220 0.983220 H\n0.746454 0.363780 0.016780 H\n0.287804 0.060727 0.649196 O\n0.712196 0.939273 0.350804 O\n0.604675 0.768991 0.647055 O\n0.395325 0.231009 0.352945 O\n0.306863 0.449664 0.635824 O\n0.693137 0.550336 0.364176 O\n0.991081 0.747138 0.636082 O\n0.008919 0.252862 0.363918 O\n0.359153 0.740041 0.943119 O\n0.640847 0.259959 0.056881 O\n0.215979 0.759995 0.356117 O\n0.784021 0.240005 0.643883 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-V",
"density": 2.629869858199743,
"density_atomic": 0.08396710079302176,
"volume": 262.0073789879899,
"volume_molar": 7.1720241655651895,
"formula_full": "K1 V2 P2 H4 O13",
"formula_reduced": "KV2P2H4O13",
"formula_anonymous": "AB2C2D4E13",
"energy": -152.56467505999998,
"energy_per_atom": -6.934757957272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.23367506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.493000Z",
"spacegroup": 2
},
{
"id": "mp-10721",
"created_at": "2022-09-04T14:48:22.911178Z",
"structure_string": "Ti8 C4\n1.0\n0.000000 4.319547 4.319547\n4.319547 0.000000 4.319547\n4.319547 4.319547 0.000000\nTi C\n8 4\ndirect\n0.868924 0.393227 0.868924 Ti\n0.868924 0.868924 0.393227 Ti\n0.393227 0.868924 0.868924 Ti\n0.381076 0.381076 0.381076 Ti\n0.381076 0.381076 0.856773 Ti\n0.381076 0.856773 0.381076 Ti\n0.856773 0.381076 0.381076 Ti\n0.868924 0.868924 0.868924 Ti\n0.625000 0.625000 0.125000 C\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"C"
],
"chemical_system": "C-Ti",
"density": 4.4397692395850425,
"density_atomic": 0.07444518935577991,
"volume": 161.19241691563138,
"volume_molar": 8.08936186758781,
"formula_full": "Ti8 C4",
"formula_reduced": "Ti2C",
"formula_anonymous": "AB2",
"energy": -107.79676973,
"energy_per_atom": -8.983064144166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.79676973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.673000Z",
"spacegroup": 227
},
{
"id": "mp-20091",
"created_at": "2022-09-04T14:48:22.584634Z",
"structure_string": "Np4 In2 Ni4\n1.0\n7.350172 0.000000 0.000000\n0.000000 7.350172 0.000000\n0.000000 0.000000 3.612011\nNp In Ni\n4 2 4\ndirect\n0.671092 0.171092 0.500000 Np\n0.171092 0.328908 0.500000 Np\n0.328908 0.828908 0.500000 Np\n0.828908 0.671092 0.500000 Np\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.626537 0.873463 0.000000 Ni\n0.873463 0.373463 0.000000 Ni\n0.126537 0.626537 0.000000 Ni\n0.373463 0.126537 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Np",
"In",
"Ni"
],
"chemical_system": "In-Ni-Np",
"density": 12.018926792402949,
"density_atomic": 0.05124552322003385,
"volume": 195.1389969629701,
"volume_molar": 11.751545074762184,
"formula_full": "Np4 In2 Ni4",
"formula_reduced": "Np2InNi2",
"formula_anonymous": "AB2C2",
"energy": -80.02709976,
"energy_per_atom": -8.002709976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.02709976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9046952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.845000Z",
"spacegroup": 127
},
{
"id": "mp-17332",
"created_at": "2022-09-04T14:48:17.983255Z",
"structure_string": "Sc10 Ga6\n1.0\n4.056860 -7.026687 0.000000\n4.056860 7.026687 0.000000\n0.000000 0.000000 5.953337\nSc Ga\n10 6\ndirect\n0.333333 0.666667 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.666667 0.333333 0.000000 Sc\n0.333333 0.666667 0.500000 Sc\n0.241407 0.000000 0.250000 Sc\n0.241407 0.241407 0.750000 Sc\n0.000000 0.758593 0.750000 Sc\n0.000000 0.241407 0.250000 Sc\n0.758593 0.758593 0.250000 Sc\n0.758593 0.000000 0.750000 Sc\n0.600517 0.000000 0.250000 Ga\n0.600517 0.600517 0.750000 Ga\n0.000000 0.399483 0.750000 Ga\n0.000000 0.600517 0.250000 Ga\n0.399483 0.399483 0.250000 Ga\n0.399483 0.000000 0.750000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sc",
"Ga"
],
"chemical_system": "Ga-Sc",
"density": 4.2460612287160115,
"density_atomic": 0.04713992534735999,
"volume": 339.41504748047,
"volume_molar": 12.77503244993421,
"formula_full": "Sc10 Ga6",
"formula_reduced": "Sc5Ga3",
"formula_anonymous": "A3B5",
"energy": -89.85213583,
"energy_per_atom": -5.615758489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.85213583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2955552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.423000Z",
"spacegroup": 193
},
{
"id": "mp-1194667",
"created_at": "2022-09-04T14:48:22.473917Z",
"structure_string": "Ca42 Zn8 Sb36\n1.0\n8.370420 8.753315 0.000000\n-8.370420 8.753315 0.000000\n0.000000 0.559195 17.160385\nCa Zn Sb\n42 8 36\ndirect\n0.927856 0.239891 0.648888 Ca\n0.239891 0.927856 0.648888 Ca\n0.072144 0.760109 0.351112 Ca\n0.760109 0.072144 0.351112 Ca\n0.923084 0.248145 0.854113 Ca\n0.248145 0.923084 0.854113 Ca\n0.076916 0.751855 0.145887 Ca\n0.751855 0.076916 0.145887 Ca\n0.991548 0.231341 0.422974 Ca\n0.231341 0.991548 0.422974 Ca\n0.008452 0.768659 0.577026 Ca\n0.768659 0.008452 0.577026 Ca\n0.744967 0.491024 0.943002 Ca\n0.491024 0.744967 0.943002 Ca\n0.255033 0.508976 0.056998 Ca\n0.508976 0.255033 0.056998 Ca\n0.820116 0.495432 0.564316 Ca\n0.495432 0.820116 0.564316 Ca\n0.179884 0.504568 0.435684 Ca\n0.504568 0.179884 0.435684 Ca\n0.925932 0.581516 0.756933 Ca\n0.581516 0.925932 0.756933 Ca\n0.074068 0.418484 0.243067 Ca\n0.418484 0.074068 0.243067 Ca\n0.996175 0.729620 0.942085 Ca\n0.729620 0.996175 0.942085 Ca\n0.003825 0.270380 0.057915 Ca\n0.270380 0.003825 0.057915 Ca\n0.258287 0.597288 0.843142 Ca\n0.597288 0.258287 0.843142 Ca\n0.741713 0.402712 0.156858 Ca\n0.402712 0.741713 0.156858 Ca\n0.321831 0.570643 0.617816 Ca\n0.570643 0.321831 0.617816 Ca\n0.678169 0.429357 0.382184 Ca\n0.429357 0.678169 0.382184 Ca\n0.253059 0.253059 0.581678 Ca\n0.746941 0.746941 0.418322 Ca\n0.264311 0.264311 0.905760 Ca\n0.735689 0.735689 0.094240 Ca\n0.591840 0.591840 0.745831 Ca\n0.408160 0.408160 0.254169 Ca\n0.144617 0.385212 0.752267 Zn\n0.385212 0.144617 0.752267 Zn\n0.855383 0.614788 0.247733 Zn\n0.614788 0.855383 0.247733 Zn\n0.999330 0.999330 0.202594 Zn\n0.000670 0.000670 0.797406 Zn\n0.154367 0.154367 0.242970 Zn\n0.845633 0.845633 0.757030 Zn\n0.050300 0.050300 0.565138 Sb\n0.949700 0.949700 0.434862 Sb\n0.061770 0.061770 0.942535 Sb\n0.938230 0.938230 0.057465 Sb\n0.424207 0.424207 0.463807 Sb\n0.575793 0.575793 0.536193 Sb\n0.463212 0.463212 0.923135 Sb\n0.536788 0.536788 0.076865 Sb\n0.761017 0.396753 0.743869 Sb\n0.396753 0.761017 0.743869 Sb\n0.238983 0.603247 0.256131 Sb\n0.603247 0.238983 0.256131 Sb\n0.059333 0.454356 0.901210 Sb\n0.454356 0.059333 0.901210 Sb\n0.940667 0.545644 0.098790 Sb\n0.545644 0.940667 0.098790 Sb\n0.073248 0.465201 0.610437 Sb\n0.465201 0.073248 0.610437 Sb\n0.926752 0.534799 0.389563 Sb\n0.534799 0.926752 0.389563 Sb\n0.071654 0.788463 0.759591 Sb\n0.788463 0.071654 0.759591 Sb\n0.928346 0.211537 0.240409 Sb\n0.211537 0.928346 0.240409 Sb\n0.153557 0.153557 0.746935 Sb\n0.846443 0.846443 0.253065 Sb\n0.248198 0.248198 0.372701 Sb\n0.751802 0.751802 0.627299 Sb\n0.379124 0.379124 0.741143 Sb\n0.620876 0.620876 0.258857 Sb\n0.739923 0.739923 0.883775 Sb\n0.260077 0.260077 0.116225 Sb\n0.754927 0.245073 0.500000 Sb\n0.245073 0.754927 0.500000 Sb\n0.755599 0.244401 0.000000 Sb\n0.244401 0.755599 0.000000 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sb"
],
"chemical_system": "Ca-Sb-Zn",
"density": 4.3516265595159815,
"density_atomic": 0.03419964680760002,
"volume": 2514.6458524504014,
"volume_molar": 17.608780563961055,
"formula_full": "Ca42 Zn8 Sb36",
"formula_reduced": "Ca21(Zn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -329.73004598999995,
"energy_per_atom": -3.8340703022093017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.81804599,
"band_gap": 0.6512000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1429505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.696000Z",
"spacegroup": 12
},
{
"id": "mp-1202424",
"created_at": "2022-09-04T14:48:15.720594Z",
"structure_string": "Li10 La10 Si8 N24\n1.0\n11.067108 0.000000 0.000000\n0.000000 11.067108 0.000000\n0.000000 0.000000 5.608358\nLi La Si N\n10 10 8 24\ndirect\n0.289196 0.882885 0.853136 Li\n0.210804 0.382885 0.853136 Li\n0.710804 0.117115 0.853136 Li\n0.789196 0.617115 0.853136 Li\n0.882885 0.710804 0.146864 Li\n0.617115 0.210804 0.146864 Li\n0.117115 0.289196 0.146864 Li\n0.382885 0.789196 0.146864 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.376480 0.616764 0.733020 La\n0.123520 0.116764 0.733020 La\n0.623520 0.383236 0.733020 La\n0.876480 0.883236 0.733020 La\n0.616764 0.623520 0.266980 La\n0.883236 0.123520 0.266980 La\n0.383236 0.376480 0.266980 La\n0.116764 0.876480 0.266980 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.607776 0.768775 0.761789 Si\n0.892224 0.268775 0.761789 Si\n0.392224 0.231225 0.761789 Si\n0.107776 0.731225 0.761789 Si\n0.768775 0.392224 0.238211 Si\n0.731225 0.892224 0.238211 Si\n0.231225 0.607776 0.238211 Si\n0.268775 0.107776 0.238211 Si\n0.465915 0.832371 0.798017 N\n0.034085 0.332371 0.798017 N\n0.534085 0.167629 0.798017 N\n0.965915 0.667629 0.798017 N\n0.832371 0.534085 0.201983 N\n0.667629 0.034085 0.201983 N\n0.167629 0.465915 0.201983 N\n0.332371 0.965915 0.201983 N\n0.604161 0.609058 0.736690 N\n0.895839 0.109058 0.736690 N\n0.395839 0.390942 0.736690 N\n0.104161 0.890942 0.736690 N\n0.609058 0.395839 0.263310 N\n0.890942 0.895839 0.263310 N\n0.390942 0.604161 0.263310 N\n0.109058 0.104161 0.263310 N\n0.209572 0.709572 0.000000 N\n0.290428 0.209572 0.000000 N\n0.790428 0.290428 0.000000 N\n0.709572 0.790428 0.000000 N\n0.672270 0.827730 0.500000 N\n0.827730 0.327730 0.500000 N\n0.327730 0.172270 0.500000 N\n0.172270 0.672270 0.500000 N\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"La",
"Si",
"N"
],
"chemical_system": "La-Li-N-Si",
"density": 4.881440065965761,
"density_atomic": 0.07570059955362143,
"volume": 686.9166202992427,
"volume_molar": 7.955208803510602,
"formula_full": "Li10 La10 Si8 N24",
"formula_reduced": "Li5La5(SiN3)4",
"formula_anonymous": "A4B5C5D12",
"energy": -383.46373718,
"energy_per_atom": -7.374302638076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.79973718,
"band_gap": 2.5229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:40.253000Z",
"spacegroup": 117
}
]
}