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=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12154",
"results": [
{
"id": "mp-1180541",
"created_at": "2022-09-04T14:40:31.661404Z",
"structure_string": "Na4 Ti8 Si4 H16 O36\n1.0\n7.965961 0.000000 0.000000\n0.000000 7.965961 0.000000\n0.000000 0.000000 12.328021\nNa Ti Si H O\n4 8 4 16 36\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.853120 0.146880 0.350398 Ti\n0.146880 0.853120 0.350398 Ti\n0.853120 0.853120 0.850398 Ti\n0.146880 0.146880 0.850398 Ti\n0.853120 0.146880 0.649602 Ti\n0.146880 0.853120 0.649602 Ti\n0.853120 0.853120 0.149602 Ti\n0.146880 0.146880 0.149602 Ti\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.788494 0.211506 0.063335 H\n0.211506 0.788494 0.063335 H\n0.788494 0.788494 0.563335 H\n0.211506 0.211506 0.563335 H\n0.788494 0.211506 0.936665 H\n0.211506 0.788494 0.936665 H\n0.788494 0.788494 0.436665 H\n0.211506 0.211506 0.436665 H\n0.401494 0.598506 0.530176 H\n0.598506 0.401494 0.530176 H\n0.401494 0.401494 0.030176 H\n0.598506 0.598506 0.030176 H\n0.401494 0.598506 0.469824 H\n0.598506 0.401494 0.469824 H\n0.401494 0.401494 0.969824 H\n0.598506 0.598506 0.969824 H\n0.620671 0.113429 0.329567 O\n0.379329 0.886571 0.329567 O\n0.620671 0.886571 0.829567 O\n0.379329 0.113429 0.829567 O\n0.620671 0.113429 0.670433 O\n0.379329 0.886571 0.670433 O\n0.620671 0.886571 0.170433 O\n0.379329 0.113429 0.170433 O\n0.113429 0.620671 0.329567 O\n0.886571 0.379329 0.329567 O\n0.886571 0.620671 0.829567 O\n0.113429 0.379329 0.829567 O\n0.113429 0.620671 0.670433 O\n0.886571 0.379329 0.670433 O\n0.886571 0.620671 0.170433 O\n0.113429 0.379329 0.170433 O\n0.896152 0.103848 0.173148 O\n0.103848 0.896152 0.173148 O\n0.896152 0.896152 0.673148 O\n0.103848 0.103848 0.673148 O\n0.896152 0.103848 0.826852 O\n0.103848 0.896152 0.826852 O\n0.896152 0.896152 0.326852 O\n0.103848 0.103848 0.326852 O\n0.859521 0.140479 0.500000 O\n0.140479 0.859521 0.500000 O\n0.859521 0.859521 0.000000 O\n0.140479 0.140479 0.000000 O\n0.734626 0.265374 0.000000 O\n0.265374 0.734626 0.000000 O\n0.734626 0.734626 0.500000 O\n0.265374 0.265374 0.500000 O\n0.500000 0.500000 0.299826 O\n0.500000 0.500000 0.799826 O\n0.500000 0.500000 0.700174 O\n0.500000 0.500000 0.200174 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Ti",
"density": 2.503337101890698,
"density_atomic": 0.08692389840020151,
"volume": 782.2934917958346,
"volume_molar": 6.928061063568266,
"formula_full": "Na4 Ti8 Si4 H16 O36",
"formula_reduced": "NaTi2SiH4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -470.48060492,
"energy_per_atom": -6.918832425294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.74860492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5215679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.143000Z",
"spacegroup": 132
},
{
"id": "mp-14432",
"created_at": "2022-09-04T14:40:31.811386Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n0.000000 5.389172 5.389172\n5.389172 0.000000 5.389172\n5.389172 5.389172 0.000000\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.138405 0.138405 0.138405 Te\n0.138405 0.584786 0.138405 Te\n0.138405 0.138405 0.584786 Te\n0.584786 0.138405 0.138405 Te\n0.404374 0.404374 0.786879 Mo\n0.404374 0.404374 0.404374 Mo\n0.786879 0.404374 0.404374 Mo\n0.404374 0.786879 0.404374 Mo\n0.630881 0.630881 0.107356 Se\n0.630881 0.630881 0.630881 Se\n0.107356 0.630881 0.630881 Se\n0.630881 0.107356 0.630881 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ga",
"Te",
"Mo",
"Se"
],
"chemical_system": "Ga-Mo-Se-Te",
"density": 6.788423733429805,
"density_atomic": 0.04152859349873099,
"volume": 313.03732933785125,
"volume_molar": 14.501191233900139,
"formula_full": "Ga1 Te4 Mo4 Se4",
"formula_reduced": "GaTe4(MoSe)4",
"formula_anonymous": "AB4C4D4",
"energy": -82.45678118999999,
"energy_per_atom": -6.342829322307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.88078119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0013259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.408000Z",
"spacegroup": 216
},
{
"id": "mp-3142",
"created_at": "2022-09-04T14:40:52.388339Z",
"structure_string": "Ca4 N8 O24\n1.0\n7.821140 0.000000 0.000000\n0.000000 7.821140 0.000000\n0.000000 0.000000 7.821140\nCa N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.336854 0.336854 0.336854 N\n0.336854 0.163146 0.836854 N\n0.163146 0.836854 0.336854 N\n0.836854 0.336854 0.163146 N\n0.663146 0.663146 0.663146 N\n0.163146 0.663146 0.836854 N\n0.836854 0.163146 0.663146 N\n0.663146 0.836854 0.163146 N\n0.746049 0.298916 0.034675 O\n0.201084 0.965325 0.246049 O\n0.253951 0.798916 0.465325 O\n0.246049 0.201084 0.965325 O\n0.246049 0.298916 0.465325 O\n0.465325 0.246049 0.298916 O\n0.298916 0.465325 0.246049 O\n0.201084 0.534675 0.746049 O\n0.965325 0.253951 0.701084 O\n0.701084 0.965325 0.253951 O\n0.034675 0.753951 0.798916 O\n0.534675 0.746049 0.201084 O\n0.798916 0.034675 0.753951 O\n0.746049 0.201084 0.534675 O\n0.753951 0.798916 0.034675 O\n0.253951 0.701084 0.965325 O\n0.753951 0.701084 0.534675 O\n0.534675 0.753951 0.701084 O\n0.701084 0.534675 0.753951 O\n0.798916 0.465325 0.253951 O\n0.034675 0.746049 0.298916 O\n0.298916 0.034675 0.746049 O\n0.965325 0.246049 0.201084 O\n0.465325 0.253951 0.798916 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"N",
"O"
],
"chemical_system": "Ca-N-O",
"density": 2.278112679803601,
"density_atomic": 0.07524754251500243,
"volume": 478.42093969809747,
"volume_molar": 8.00310622609282,
"formula_full": "Ca4 N8 O24",
"formula_reduced": "Ca(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -248.2899874,
"energy_per_atom": -6.896944094444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.8019874,
"band_gap": 3.6398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.362000Z",
"spacegroup": 205
},
{
"id": "mp-1105710",
"created_at": "2022-09-04T14:40:31.553475Z",
"structure_string": "Cs4 P4 S4 O8\n1.0\n-7.289477 -0.078745 3.328613\n-1.931919 -7.911584 0.860583\n-0.005712 -0.086379 8.841988\nCs P S O\n4 4 4 8\ndirect\n0.338448 0.646297 0.839884 Cs\n0.661552 0.353703 0.160116 Cs\n0.859064 0.834623 0.362296 Cs\n0.140936 0.165377 0.637704 Cs\n0.780466 0.804159 0.917715 P\n0.219534 0.195841 0.082285 P\n0.572773 0.091413 0.768651 P\n0.427227 0.908587 0.231349 P\n0.848303 0.616253 0.765636 S\n0.151697 0.383747 0.234364 S\n0.677089 0.256028 0.597598 S\n0.322911 0.743972 0.402402 S\n0.911258 0.813500 0.996008 O\n0.088742 0.186500 0.003992 O\n0.517545 0.029182 0.267292 O\n0.482455 0.970818 0.732708 O\n0.256958 0.010570 0.173422 O\n0.743042 0.989430 0.826578 O\n0.431272 0.199294 0.940441 O\n0.568728 0.800706 0.059559 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cs",
"P",
"S",
"O"
],
"chemical_system": "Cs-O-P-S",
"density": 2.977757231521079,
"density_atomic": 0.039335430590103575,
"volume": 508.44746580788194,
"volume_molar": 15.309711040801764,
"formula_full": "Cs4 P4 S4 O8",
"formula_reduced": "CsPSO2",
"formula_anonymous": "ABCD2",
"energy": -123.46560095,
"energy_per_atom": -6.1732800475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.95760095,
"band_gap": 3.9868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.677000Z",
"spacegroup": 2
},
{
"id": "mp-30108",
"created_at": "2022-09-04T14:40:42.030298Z",
"structure_string": "P4 Pb2 Au4\n1.0\n1.649906 -5.782846 0.000000\n1.649906 5.782846 0.000000\n0.000000 0.000000 11.381909\nP Pb Au\n4 2 4\ndirect\n0.798414 0.201586 0.543527 P\n0.201586 0.798414 0.043527 P\n0.201586 0.798414 0.456473 P\n0.798414 0.201586 0.956473 P\n0.522888 0.477112 0.750000 Pb\n0.477112 0.522888 0.250000 Pb\n0.000000 0.000000 0.000000 Au\n0.776110 0.223890 0.750000 Au\n0.000000 0.000000 0.500000 Au\n0.223890 0.776110 0.250000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"P",
"Pb",
"Au"
],
"chemical_system": "Au-P-Pb",
"density": 10.139102696611184,
"density_atomic": 0.04604198790537858,
"volume": 217.19305475148283,
"volume_molar": 13.079671478078163,
"formula_full": "P4 Pb2 Au4",
"formula_reduced": "P2PbAu2",
"formula_anonymous": "AB2C2",
"energy": -43.49969294,
"energy_per_atom": -4.349969294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.49969294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.052000Z",
"spacegroup": 63
},
{
"id": "mp-504890",
"created_at": "2022-09-04T14:40:43.806582Z",
"structure_string": "U4 Mo8 O32\n1.0\n4.142836 0.000000 0.000000\n0.000000 7.455150 0.000000\n0.000000 0.000000 20.369562\nU Mo O\n4 8 32\ndirect\n0.000000 0.500000 0.762595 U\n0.000000 0.500000 0.237405 U\n0.000000 0.000000 0.737405 U\n0.000000 0.000000 0.262595 U\n0.912144 0.251404 0.589513 Mo\n0.912144 0.748596 0.410487 Mo\n0.087856 0.251404 0.410487 Mo\n0.087856 0.748596 0.589513 Mo\n0.087856 0.248596 0.910487 Mo\n0.087856 0.751404 0.089513 Mo\n0.912144 0.248596 0.089513 Mo\n0.912144 0.751404 0.910487 Mo\n0.000000 0.500000 0.121131 O\n0.000000 0.500000 0.878869 O\n0.000000 0.000000 0.378869 O\n0.000000 0.000000 0.621131 O\n0.000000 0.313697 0.000000 O\n0.000000 0.686303 0.000000 O\n0.000000 0.186303 0.500000 O\n0.000000 0.813697 0.500000 O\n0.507612 0.250385 0.409097 O\n0.507612 0.749615 0.590903 O\n0.492388 0.250385 0.590903 O\n0.492388 0.749615 0.409097 O\n0.492388 0.249615 0.090903 O\n0.492388 0.750385 0.909097 O\n0.507612 0.249615 0.909097 O\n0.507612 0.750385 0.090903 O\n0.000000 0.500000 0.424164 O\n0.000000 0.500000 0.575836 O\n0.000000 0.000000 0.075836 O\n0.000000 0.000000 0.924164 O\n0.500000 0.500000 0.235720 O\n0.500000 0.500000 0.764280 O\n0.500000 0.000000 0.264280 O\n0.500000 0.000000 0.735720 O\n0.991701 0.710008 0.311588 O\n0.991701 0.289992 0.688412 O\n0.008299 0.710008 0.688412 O\n0.008299 0.289992 0.311588 O\n0.008299 0.789992 0.188412 O\n0.008299 0.210008 0.811588 O\n0.991701 0.789992 0.811588 O\n0.991701 0.210008 0.188412 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-U",
"density": 5.890237841549027,
"density_atomic": 0.06993858773390223,
"volume": 629.1233698828511,
"volume_molar": 8.610612474636532,
"formula_full": "U4 Mo8 O32",
"formula_reduced": "U(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -400.79758378,
"energy_per_atom": -9.109035995000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.19758378000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0234801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.164000Z",
"spacegroup": 50
},
{
"id": "mp-1189478",
"created_at": "2022-09-04T14:40:39.855341Z",
"structure_string": "Er12 Ir4\n1.0\n6.318066 0.000000 0.000000\n0.000000 7.216944 0.000000\n0.000000 0.000000 9.169617\nEr Ir\n12 4\ndirect\n0.328740 0.676602 0.062671 Er\n0.171260 0.176602 0.437329 Er\n0.671260 0.323398 0.562671 Er\n0.828740 0.823398 0.937329 Er\n0.671260 0.323398 0.937329 Er\n0.828740 0.823398 0.562671 Er\n0.328740 0.676602 0.437329 Er\n0.171260 0.176602 0.062671 Er\n0.866258 0.535139 0.250000 Er\n0.633742 0.035139 0.250000 Er\n0.133742 0.464861 0.750000 Er\n0.366258 0.964861 0.750000 Er\n0.047249 0.881935 0.250000 Ir\n0.452751 0.381935 0.250000 Ir\n0.952751 0.118065 0.750000 Ir\n0.547249 0.618065 0.750000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Er",
"Ir"
],
"chemical_system": "Er-Ir",
"density": 11.024936950994665,
"density_atomic": 0.038267605893975654,
"volume": 418.1082047392682,
"volume_molar": 15.736915386567327,
"formula_full": "Er12 Ir4",
"formula_reduced": "Er3Ir",
"formula_anonymous": "AB3",
"energy": -100.02237338,
"energy_per_atom": -6.25139833625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.02237338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.372000Z",
"spacegroup": 62
},
{
"id": "mp-31906",
"created_at": "2022-09-04T14:40:42.686444Z",
"structure_string": "Mn4 Re4 O16\n1.0\n-0.021469 0.010154 5.734141\n4.581016 5.148419 -0.007974\n-5.095451 5.168199 0.027915\nMn Re O\n4 4 16\ndirect\n0.675499 0.874494 0.376045 Mn\n0.324523 0.125531 0.623932 Mn\n0.675487 0.374472 0.876067 Mn\n0.324517 0.625517 0.123949 Mn\n0.167467 0.623997 0.625355 Re\n0.167408 0.123971 0.125317 Re\n0.832583 0.876013 0.874645 Re\n0.832656 0.376033 0.374680 Re\n0.368889 0.426628 0.687819 O\n0.368923 0.926574 0.187808 O\n0.369507 0.324828 0.062674 O\n0.369483 0.824781 0.562699 O\n0.631106 0.573418 0.312185 O\n0.631086 0.073356 0.812195 O\n0.630516 0.675211 0.937280 O\n0.630519 0.175182 0.437330 O\n0.897035 0.425137 0.630915 O\n0.897010 0.925077 0.130848 O\n0.896609 0.322598 0.117443 O\n0.896618 0.822636 0.617454 O\n0.103333 0.677387 0.882575 O\n0.103362 0.177413 0.382589 O\n0.102954 0.574904 0.369136 O\n0.102911 0.074841 0.869068 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Re",
"O"
],
"chemical_system": "Mn-O-Re",
"density": 7.082247382708393,
"density_atomic": 0.08386298935807658,
"volume": 286.18106966739833,
"volume_molar": 7.18092785160183,
"formula_full": "Mn4 Re4 O16",
"formula_reduced": "MnReO4",
"formula_anonymous": "ABC4",
"energy": -215.10788976,
"energy_per_atom": -8.96282874,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.44388976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.815000Z",
"spacegroup": 13
},
{
"id": "mp-1102762",
"created_at": "2022-09-04T14:40:37.717849Z",
"structure_string": "Sm4 As4 S4\n1.0\n3.893348 0.000000 0.000000\n0.000000 3.921943 0.000000\n0.000000 0.000000 17.390850\nSm As S\n4 4 4\ndirect\n0.250000 0.244634 0.854526 Sm\n0.750000 0.744634 0.645474 Sm\n0.750000 0.755366 0.145474 Sm\n0.250000 0.255366 0.354526 Sm\n0.250000 0.784952 0.498949 As\n0.750000 0.215048 0.501051 As\n0.250000 0.715048 0.998949 As\n0.750000 0.284952 0.001051 As\n0.250000 0.247162 0.686643 S\n0.250000 0.252838 0.186643 S\n0.750000 0.752838 0.313357 S\n0.750000 0.747162 0.813357 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"As",
"S"
],
"chemical_system": "As-S-Sm",
"density": 6.436980786203148,
"density_atomic": 0.045189333425031036,
"volume": 265.54939164809684,
"volume_molar": 13.326465126976728,
"formula_full": "Sm4 As4 S4",
"formula_reduced": "SmAsS",
"formula_anonymous": "ABC",
"energy": -74.89197106,
"energy_per_atom": -6.240997588333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.87997106,
"band_gap": 0.0255999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.922000Z",
"spacegroup": 62
},
{
"id": "mp-1106355",
"created_at": "2022-09-04T14:40:43.832764Z",
"structure_string": "Dy12 Ni4 Sn2\n1.0\n-4.648990 4.833068 5.085232\n4.648990 -4.833068 5.085232\n4.648990 4.833068 -5.085232\nDy Ni Sn\n12 4 2\ndirect\n0.028397 0.732005 0.296391 Dy\n0.971603 0.267995 0.703609 Dy\n0.564386 0.267995 0.296391 Dy\n0.435614 0.732005 0.703609 Dy\n0.676585 0.867250 0.190665 Dy\n0.323415 0.514080 0.190665 Dy\n0.323415 0.132750 0.809335 Dy\n0.676585 0.485920 0.809335 Dy\n0.183831 0.207741 0.391572 Dy\n0.816169 0.207741 0.023909 Dy\n0.183831 0.792259 0.976091 Dy\n0.816169 0.792259 0.608428 Dy\n0.646027 0.500000 0.146027 Ni\n0.353973 0.500000 0.853973 Ni\n0.877800 0.877800 0.000000 Ni\n0.122200 0.122200 0.000000 Ni\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Sn"
],
"chemical_system": "Dy-Ni-Sn",
"density": 8.800466003756146,
"density_atomic": 0.03938403647163146,
"volume": 457.03796798394444,
"volume_molar": 15.29081653257604,
"formula_full": "Dy12 Ni4 Sn2",
"formula_reduced": "Dy6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -93.631506,
"energy_per_atom": -5.201750333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.631506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.284000Z",
"spacegroup": 71
},
{
"id": "mp-1193461",
"created_at": "2022-09-04T14:40:39.897570Z",
"structure_string": "Cd2 C8 S4 N8 O8\n1.0\n3.948356 0.000000 0.000000\n0.000000 8.750440 0.000000\n0.000000 0.000000 18.477892\nCd C S N O\n2 8 4 8 8\ndirect\n0.883072 0.500000 0.500000 Cd\n0.116928 0.000000 0.000000 Cd\n0.347860 0.349170 0.640829 C\n0.347860 0.650830 0.359171 C\n0.652140 0.849170 0.859171 C\n0.652140 0.150830 0.140829 C\n0.888445 0.825608 0.629763 C\n0.888445 0.174392 0.370237 C\n0.111555 0.325608 0.870237 C\n0.111555 0.674392 0.129763 C\n0.394418 0.317504 0.549847 S\n0.394418 0.682496 0.450153 S\n0.605582 0.817504 0.950153 S\n0.605582 0.182496 0.049847 S\n0.409280 0.443980 0.695010 N\n0.409280 0.556020 0.304990 N\n0.590720 0.943980 0.804990 N\n0.590720 0.056020 0.195010 N\n0.211855 0.288181 0.699323 N\n0.211855 0.711819 0.300677 N\n0.788145 0.788181 0.800677 N\n0.788145 0.211819 0.199323 N\n0.818227 0.704119 0.605941 O\n0.818227 0.295881 0.394059 O\n0.181773 0.204119 0.894059 O\n0.181773 0.795881 0.105941 O\n0.957182 0.946762 0.651774 O\n0.957182 0.053238 0.348226 O\n0.042818 0.446762 0.848226 O\n0.042818 0.553238 0.151774 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Cd",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-N-O-S",
"density": 1.792693654493841,
"density_atomic": 0.046991860019515795,
"volume": 638.408438983708,
"volume_molar": 12.815284939772537,
"formula_full": "Cd2 C8 S4 N8 O8",
"formula_reduced": "CdC4S2(NO)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -207.76127255,
"energy_per_atom": -6.9253757516666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.36527255,
"band_gap": 1.3895,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0685692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.911000Z",
"spacegroup": 18
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
}
]
}