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_gap_direct&page=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=47",
"results": [
{
"id": "mp-20564",
"created_at": "2022-09-04T14:46:06.735204Z",
"structure_string": "V4 Pb6 O16\n1.0\n6.570589 0.000000 0.000000\n0.000000 7.508254 0.000000\n0.000000 3.957305 8.674698\nV Pb O\n4 6 16\ndirect\n0.518733 0.199333 0.099819 V\n0.018733 0.800667 0.400181 V\n0.481267 0.800667 0.900181 V\n0.981267 0.199333 0.599819 V\n0.111862 0.385115 0.213405 Pb\n0.611862 0.614885 0.286595 Pb\n0.888138 0.614885 0.786595 Pb\n0.388138 0.385115 0.713405 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.539524 0.957557 0.229252 O\n0.039524 0.042443 0.270748 O\n0.460476 0.042443 0.770748 O\n0.960476 0.957557 0.729252 O\n0.474831 0.327935 0.216607 O\n0.974831 0.672065 0.283393 O\n0.525169 0.672065 0.783393 O\n0.025169 0.327935 0.716607 O\n0.302225 0.241994 0.979321 O\n0.802225 0.758006 0.520679 O\n0.765984 0.271743 0.485534 O\n0.265984 0.728257 0.014466 O\n0.234016 0.728257 0.514466 O\n0.734016 0.271743 0.985534 O\n0.197775 0.241994 0.479321 O\n0.697775 0.758006 0.020679 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 6.60777130850094,
"density_atomic": 0.060754118692015524,
"volume": 427.95452489078724,
"volume_molar": 9.912316876043247,
"formula_full": "V4 Pb6 O16",
"formula_reduced": "V2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy": -191.5154912,
"energy_per_atom": -7.365980430769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.7234912,
"band_gap": 2.7908000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.555000Z",
"spacegroup": 14
},
{
"id": "mp-1210098",
"created_at": "2022-09-04T14:46:07.174175Z",
"structure_string": "Rb8 Ce4 Cl20\n1.0\n8.228742 0.000000 0.000000\n0.000000 9.072563 0.000000\n0.000000 0.000000 13.619847\nRb Ce Cl\n8 4 20\ndirect\n0.532400 0.499307 0.825945 Rb\n0.467600 0.500693 0.174055 Rb\n0.032400 0.500693 0.674055 Rb\n0.467600 0.999307 0.174055 Rb\n0.967600 0.499307 0.325945 Rb\n0.532400 0.000693 0.825945 Rb\n0.967600 0.000693 0.325945 Rb\n0.032400 0.999307 0.674055 Rb\n0.570518 0.750000 0.503037 Ce\n0.429482 0.250000 0.496963 Ce\n0.070518 0.250000 0.996963 Ce\n0.929482 0.750000 0.003037 Ce\n0.829649 0.750000 0.805067 Cl\n0.170351 0.250000 0.194933 Cl\n0.329649 0.250000 0.694933 Cl\n0.670351 0.750000 0.305067 Cl\n0.361715 0.750000 0.664867 Cl\n0.638285 0.250000 0.335133 Cl\n0.861715 0.250000 0.835133 Cl\n0.138285 0.750000 0.164867 Cl\n0.912223 0.750000 0.511281 Cl\n0.087777 0.250000 0.488719 Cl\n0.412223 0.250000 0.988719 Cl\n0.587777 0.750000 0.011281 Cl\n0.650851 0.038015 0.580967 Cl\n0.349149 0.961985 0.419033 Cl\n0.150851 0.961985 0.919033 Cl\n0.349149 0.538015 0.419033 Cl\n0.849149 0.038015 0.080967 Cl\n0.650851 0.461985 0.580967 Cl\n0.849149 0.461985 0.080967 Cl\n0.150851 0.538015 0.919033 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Rb",
"density": 3.189884141164245,
"density_atomic": 0.031471273043466204,
"volume": 1016.8003040678892,
"volume_molar": 19.135357987211343,
"formula_full": "Rb8 Ce4 Cl20",
"formula_reduced": "Rb2CeCl5",
"formula_anonymous": "AB2C5",
"energy": -151.7919133,
"energy_per_atom": -4.743497290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.5119133,
"band_gap": 0.1385,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0483723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.305000Z",
"spacegroup": 62
},
{
"id": "mp-1198916",
"created_at": "2022-09-04T14:46:06.924304Z",
"structure_string": "K4 Si8 H56 C16 N4\n1.0\n6.140260 0.000000 0.000000\n0.000000 15.655985 0.000000\n0.000000 0.000000 11.763668\nK Si H C N\n4 8 56 16 4\ndirect\n0.657033 0.250000 0.348521 K\n0.157033 0.250000 0.151479 K\n0.342967 0.750000 0.651479 K\n0.842967 0.750000 0.848521 K\n0.142586 0.348600 0.454068 Si\n0.642586 0.151400 0.045932 Si\n0.857414 0.848600 0.545932 Si\n0.357414 0.651400 0.954068 Si\n0.857414 0.651400 0.545932 Si\n0.357414 0.848600 0.954068 Si\n0.142586 0.151400 0.454068 Si\n0.642586 0.348600 0.045932 Si\n0.293005 0.425763 0.282337 H\n0.793005 0.074237 0.217663 H\n0.706995 0.925763 0.717663 H\n0.206995 0.574237 0.782337 H\n0.706995 0.574237 0.717663 H\n0.206995 0.925763 0.782337 H\n0.293005 0.074237 0.282337 H\n0.793005 0.425763 0.217663 H\n0.250054 0.496656 0.397730 H\n0.750054 0.003344 0.102270 H\n0.749946 0.996656 0.602270 H\n0.249946 0.503344 0.897730 H\n0.749946 0.503344 0.602270 H\n0.249946 0.996656 0.897730 H\n0.250054 0.003344 0.397730 H\n0.750054 0.496656 0.102270 H\n0.479195 0.428542 0.398740 H\n0.979195 0.071458 0.101260 H\n0.520805 0.928542 0.601260 H\n0.020805 0.571458 0.898740 H\n0.520805 0.571458 0.601260 H\n0.020805 0.928542 0.898740 H\n0.479195 0.071458 0.398740 H\n0.979195 0.428542 0.101260 H\n0.371131 0.348388 0.630322 H\n0.871131 0.151612 0.869678 H\n0.628869 0.848388 0.369678 H\n0.128869 0.651612 0.130322 H\n0.628869 0.651612 0.369678 H\n0.128869 0.848388 0.130322 H\n0.371131 0.151612 0.630322 H\n0.871131 0.348388 0.869678 H\n0.179527 0.433205 0.631317 H\n0.679527 0.066795 0.868683 H\n0.820473 0.933205 0.368683 H\n0.320473 0.566795 0.131317 H\n0.820473 0.566795 0.368683 H\n0.320473 0.933205 0.131317 H\n0.179527 0.066795 0.631317 H\n0.679527 0.433205 0.868683 H\n0.094377 0.327847 0.665648 H\n0.594377 0.172153 0.834352 H\n0.905623 0.827847 0.334352 H\n0.405623 0.672153 0.165648 H\n0.905623 0.672153 0.334352 H\n0.405623 0.827847 0.165648 H\n0.094377 0.172153 0.665648 H\n0.594377 0.327847 0.834352 H\n0.906083 0.377768 0.440271 H\n0.406083 0.122232 0.059729 H\n0.093917 0.877768 0.559729 H\n0.593917 0.622232 0.940271 H\n0.093917 0.622232 0.559729 H\n0.593917 0.877768 0.940271 H\n0.906083 0.122232 0.440271 H\n0.406083 0.377768 0.059729 H\n0.306046 0.431930 0.375335 C\n0.806046 0.068070 0.124665 C\n0.693954 0.931930 0.624665 C\n0.193954 0.568070 0.875335 C\n0.693954 0.568070 0.624665 C\n0.193954 0.931930 0.875335 C\n0.306046 0.068070 0.375335 C\n0.806046 0.431930 0.124665 C\n0.201844 0.365296 0.610119 C\n0.701844 0.134704 0.889881 C\n0.798156 0.865296 0.389881 C\n0.298156 0.634704 0.110119 C\n0.798156 0.634704 0.389881 C\n0.298156 0.865296 0.110119 C\n0.201844 0.134704 0.610119 C\n0.701844 0.365296 0.889881 C\n0.182267 0.250000 0.397669 N\n0.682267 0.250000 0.102331 N\n0.817733 0.750000 0.602331 N\n0.317733 0.750000 0.897669 N\n",
"nsites": 88,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-K-N-Si",
"density": 1.0068989682326126,
"density_atomic": 0.07781669029007703,
"volume": 1130.8627965538328,
"volume_molar": 7.738880614880027,
"formula_full": "K4 Si8 H56 C16 N4",
"formula_reduced": "KSi2H14C4N",
"formula_anonymous": "ABC2D4E14",
"energy": -444.06509655,
"energy_per_atom": -5.046194278977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.62109655,
"band_gap": 4.0663,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0813678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.542000Z",
"spacegroup": 62
},
{
"id": "mp-1181528",
"created_at": "2022-09-04T14:46:07.443590Z",
"structure_string": "Mg8 Si8 O24\n1.0\n6.059583 0.000000 -1.371401\n0.000000 11.408380 0.000000\n-1.073495 0.000000 7.719662\nMg Si O\n8 8 24\ndirect\n0.918711 0.958005 0.729685 Mg\n0.593030 0.815557 0.358383 Mg\n0.581289 0.458005 0.270315 Mg\n0.081289 0.041995 0.270315 Mg\n0.406971 0.184443 0.641617 Mg\n0.093029 0.684443 0.358383 Mg\n0.906970 0.315557 0.641617 Mg\n0.418711 0.541995 0.729685 Mg\n0.168428 0.396454 0.381783 Si\n0.691233 0.876317 0.001029 Si\n0.308767 0.123683 0.998971 Si\n0.331572 0.896454 0.618217 Si\n0.831572 0.603546 0.618217 Si\n0.668428 0.103546 0.381783 Si\n0.191233 0.623683 0.001029 Si\n0.808767 0.376317 0.998971 Si\n0.222842 0.529656 0.465022 O\n0.614755 0.900628 0.781059 O\n0.666212 0.192674 0.546995 O\n0.385245 0.099372 0.218941 O\n0.114755 0.599372 0.781059 O\n0.332240 0.357725 0.273531 O\n0.513601 0.843666 0.093988 O\n0.885245 0.400628 0.218941 O\n0.667760 0.642275 0.726469 O\n0.450218 0.592841 0.108724 O\n0.722842 0.970344 0.465022 O\n0.167760 0.857725 0.726469 O\n0.777158 0.470344 0.534978 O\n0.013601 0.656334 0.093988 O\n0.833788 0.692674 0.453005 O\n0.832240 0.142275 0.273531 O\n0.166212 0.307326 0.546995 O\n0.049782 0.092841 0.891276 O\n0.486399 0.156334 0.906012 O\n0.277158 0.029656 0.534978 O\n0.549782 0.407159 0.891276 O\n0.333788 0.807326 0.453005 O\n0.986399 0.343666 0.906012 O\n0.950218 0.907159 0.108724 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.5801603853925634,
"density_atomic": 0.07738963164967519,
"volume": 516.8651038561686,
"volume_molar": 7.781586023384666,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -292.4200387,
"energy_per_atom": -7.3105009675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.9320387,
"band_gap": 3.0501,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.040000Z",
"spacegroup": 14
},
{
"id": "mp-1199055",
"created_at": "2022-09-04T14:46:03.788009Z",
"structure_string": "B2 H12 C4 N10 F8\n1.0\n5.474003 -0.100805 0.219187\n0.455886 7.345126 2.190116\n-0.402732 0.119117 9.867459\nB H C N F\n2 12 4 10 8\ndirect\n0.136580 0.131653 0.682392 B\n0.863420 0.868347 0.317608 B\n0.927245 0.305023 0.055528 H\n0.072755 0.694977 0.944472 H\n0.715397 0.168350 0.010292 H\n0.284603 0.831650 0.989708 H\n0.332159 0.785050 0.524316 H\n0.667841 0.214950 0.475684 H\n0.214881 0.569021 0.570473 H\n0.785119 0.430979 0.429527 H\n0.423698 0.322038 0.791947 H\n0.576302 0.677962 0.208053 H\n0.705778 0.829914 0.682001 H\n0.294222 0.170086 0.317999 H\n0.709664 0.435766 0.884525 C\n0.290336 0.564234 0.115475 C\n0.500415 0.600241 0.693531 C\n0.499585 0.399759 0.306469 C\n0.802963 0.598446 0.850008 N\n0.197037 0.401554 0.149992 N\n0.775475 0.294462 0.998000 N\n0.224525 0.705538 0.002000 N\n0.344878 0.652514 0.583688 N\n0.655122 0.347486 0.416312 N\n0.523622 0.431922 0.790372 N\n0.476378 0.568078 0.209628 N\n0.668696 0.698211 0.730573 N\n0.331304 0.301789 0.269427 N\n0.081092 0.321579 0.617606 F\n0.918908 0.678421 0.382394 F\n0.917994 0.040636 0.715908 F\n0.082006 0.959364 0.284092 F\n0.277843 0.058916 0.590063 F\n0.722157 0.941084 0.409937 F\n0.276927 0.112969 0.809267 F\n0.723073 0.887031 0.190733 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "B-C-F-H-N",
"density": 1.5654608228680766,
"density_atomic": 0.090790349780037,
"volume": 396.5179128312565,
"volume_molar": 6.633018569253435,
"formula_full": "B2 H12 C4 N10 F8",
"formula_reduced": "BH6C2N5F4",
"formula_anonymous": "AB2C4D5E6",
"energy": -231.54036426,
"energy_per_atom": -6.431676785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.23436426,
"band_gap": 4.3443000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.624000Z",
"spacegroup": 2
},
{
"id": "mp-1207215",
"created_at": "2022-09-04T14:46:07.074819Z",
"structure_string": "Sr2 Nd1 Nb1 O6\n1.0\n0.000000 4.307883 4.307883\n4.307883 0.000000 4.307883\n4.307883 4.307883 0.000000\nSr Nd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.766945 0.233055 0.233055 O\n0.233055 0.766945 0.766945 O\n0.233055 0.766945 0.233055 O\n0.766945 0.233055 0.766945 O\n0.233055 0.233055 0.766945 O\n0.766945 0.766945 0.233055 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O-Sr",
"density": 5.279830048229205,
"density_atomic": 0.06254294188410173,
"volume": 159.8901442553021,
"volume_molar": 9.628809548421346,
"formula_full": "Sr2 Nd1 Nb1 O6",
"formula_reduced": "Sr2NdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -80.72949757,
"energy_per_atom": -8.072949757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.60749757,
"band_gap": 2.8862000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.590000Z",
"spacegroup": 225
},
{
"id": "mp-18337",
"created_at": "2022-09-04T14:46:03.579720Z",
"structure_string": "Be24 N16\n1.0\n-4.074555 4.074555 4.074555\n4.074555 -4.074555 4.074555\n4.074555 4.074555 -4.074555\nBe N\n24 16\ndirect\n0.766323 0.531876 0.525917 Be\n0.968124 0.734447 0.994041 Be\n0.765553 0.733677 0.259595 Be\n0.240405 0.974083 0.505959 Be\n0.734447 0.994041 0.968124 Be\n0.259595 0.765553 0.733677 Be\n0.974083 0.505959 0.240405 Be\n0.525917 0.766323 0.531876 Be\n0.531876 0.525917 0.766323 Be\n0.994041 0.968124 0.734447 Be\n0.733677 0.259595 0.765553 Be\n0.505959 0.240405 0.974083 Be\n0.233677 0.468124 0.474083 Be\n0.031876 0.265553 0.005959 Be\n0.234447 0.266323 0.740405 Be\n0.759595 0.025917 0.494041 Be\n0.265553 0.005959 0.031876 Be\n0.740405 0.234447 0.266323 Be\n0.025917 0.494041 0.759595 Be\n0.474083 0.233677 0.468124 Be\n0.468124 0.474083 0.233677 Be\n0.005959 0.031876 0.265553 Be\n0.266323 0.740405 0.234447 Be\n0.494041 0.759595 0.025917 Be\n0.229124 0.979124 0.250000 N\n0.520876 0.750000 0.270876 N\n0.750000 0.270876 0.520876 N\n0.979124 0.250000 0.229124 N\n0.250000 0.229124 0.979124 N\n0.270876 0.520876 0.750000 N\n0.770876 0.020876 0.750000 N\n0.479124 0.250000 0.729124 N\n0.250000 0.729124 0.479124 N\n0.020876 0.750000 0.770876 N\n0.750000 0.770876 0.020876 N\n0.729124 0.479124 0.250000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Be",
"N"
],
"chemical_system": "Be-N",
"density": 2.7026850357286945,
"density_atomic": 0.1478289344800488,
"volume": 270.58302314557005,
"volume_molar": 4.0737226316224024,
"formula_full": "Be24 N16",
"formula_reduced": "Be3N2",
"formula_anonymous": "A2B3",
"energy": -271.85246462000003,
"energy_per_atom": -6.7963116155000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.07646462,
"band_gap": 3.3145000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.329000Z",
"spacegroup": 206
},
{
"id": "mp-1031346",
"created_at": "2022-09-04T14:46:04.738763Z",
"structure_string": "K1 Ce1 Mg6 O8\n1.0\n9.175599 -0.000000 0.000000\n-0.000000 4.628959 0.000000\n0.000000 0.000000 4.628959\nK Ce Mg O\n1 1 6 8\ndirect\n-0.000000 0.000000 -0.000000 K\n0.500000 0.000000 -0.000000 Ce\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.225494 -0.000000 0.500000 Mg\n0.774506 0.000000 0.500000 Mg\n0.225494 0.500000 -0.000000 Mg\n0.774506 0.500000 0.000000 Mg\n0.259807 0.000000 -0.000000 O\n0.740193 -0.000000 0.000000 O\n0.247198 0.500000 0.500000 O\n0.752802 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-K-Mg-O",
"density": 3.8263445398323195,
"density_atomic": 0.08138022551443129,
"volume": 196.607958491866,
"volume_molar": 7.400005003589089,
"formula_full": "K1 Ce1 Mg6 O8",
"formula_reduced": "KCeMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -98.37764066,
"energy_per_atom": -6.14860254125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.88164066,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.7526182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.515000Z",
"spacegroup": 123
},
{
"id": "mp-1211661",
"created_at": "2022-09-04T14:46:07.087084Z",
"structure_string": "K2 Li2 Lu4 Mo8 O32\n1.0\n6.310656 2.604814 0.000000\n-6.310656 2.604814 0.000000\n0.000000 1.074951 19.473819\nK Li Lu Mo O\n2 2 4 8 32\ndirect\n0.530890 0.469110 0.250000 K\n0.469110 0.530890 0.750000 K\n0.813674 0.186326 0.250000 Li\n0.186326 0.813674 0.750000 Li\n0.648125 0.352596 0.032452 Lu\n0.351875 0.647404 0.967548 Lu\n0.647404 0.351875 0.467548 Lu\n0.352596 0.648125 0.532452 Lu\n0.917977 0.042274 0.090892 Mo\n0.082023 0.957726 0.909108 Mo\n0.957726 0.082023 0.409108 Mo\n0.042274 0.917977 0.590892 Mo\n0.231394 0.747619 0.146839 Mo\n0.768606 0.252381 0.853161 Mo\n0.252381 0.768606 0.353161 Mo\n0.747619 0.231394 0.646839 Mo\n0.659797 0.002291 0.041002 O\n0.340203 0.997709 0.958998 O\n0.997709 0.340203 0.458998 O\n0.002291 0.659797 0.541002 O\n0.491836 0.768956 0.172815 O\n0.508164 0.231044 0.827185 O\n0.231044 0.508164 0.327185 O\n0.768956 0.491836 0.672815 O\n0.717194 0.756149 0.463832 O\n0.282806 0.243851 0.536168 O\n0.243851 0.282806 0.036168 O\n0.756149 0.717194 0.963832 O\n0.443081 0.923338 0.434708 O\n0.556919 0.076662 0.565292 O\n0.076662 0.556919 0.065292 O\n0.923338 0.443081 0.934708 O\n0.798715 0.980403 0.329460 O\n0.201285 0.019597 0.670540 O\n0.019597 0.201285 0.170540 O\n0.980403 0.798715 0.829460 O\n0.716259 0.811976 0.600645 O\n0.283741 0.188024 0.399355 O\n0.188024 0.283741 0.899355 O\n0.811976 0.716259 0.100645 O\n0.405793 0.105343 0.130046 O\n0.594207 0.894657 0.869954 O\n0.894657 0.594207 0.369954 O\n0.105343 0.405793 0.630046 O\n0.433830 0.028971 0.285990 O\n0.566170 0.971029 0.714010 O\n0.971029 0.566170 0.214010 O\n0.028971 0.433830 0.785990 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Li",
"Lu",
"Mo",
"O"
],
"chemical_system": "K-Li-Lu-Mo-O",
"density": 5.372676085240612,
"density_atomic": 0.07497369034861925,
"volume": 640.2245878094753,
"volume_molar": 8.032338720420086,
"formula_full": "K2 Li2 Lu4 Mo8 O32",
"formula_reduced": "KLiLu2(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -390.51120519000006,
"energy_per_atom": -8.135650108125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.91120519,
"band_gap": 3.1597000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0654329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.540000Z",
"spacegroup": 15
},
{
"id": "mp-1111932",
"created_at": "2022-09-04T14:46:07.087930Z",
"structure_string": "K2 Li1 Sc1 Cl6\n1.0\n0.000000 5.062998 5.062998\n5.062998 0.000000 5.062998\n5.062998 5.062998 0.000000\nK Li Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.753733 0.246267 0.246267 Cl\n0.246267 0.246267 0.753733 Cl\n0.246267 0.753733 0.753733 Cl\n0.246267 0.753733 0.246267 Cl\n0.753733 0.246267 0.753733 Cl\n0.753733 0.753733 0.246267 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Sc",
"Cl"
],
"chemical_system": "Cl-K-Li-Sc",
"density": 2.1930636266527714,
"density_atomic": 0.03852536276524784,
"volume": 259.5692624864935,
"volume_molar": 15.631626356630516,
"formula_full": "K2 Li1 Sc1 Cl6",
"formula_reduced": "K2LiScCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.33384133,
"energy_per_atom": -4.533384133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.64984133,
"band_gap": 3.7414,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.689000Z",
"spacegroup": 225
},
{
"id": "mp-1034743",
"created_at": "2022-09-04T14:46:03.621419Z",
"structure_string": "Mg14 Ni1 C1 O16\n1.0\n8.496558 0.000000 0.000000\n0.000000 8.492300 0.000000\n0.000000 0.000000 4.231573\nMg Ni C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.252119 0.500000 Mg\n0.000000 0.747881 0.500000 Mg\n0.500000 0.250020 0.500000 Mg\n0.500000 0.749980 0.500000 Mg\n0.248477 0.000000 0.500000 Mg\n0.246484 0.500000 0.500000 Mg\n0.751523 0.000000 0.500000 Mg\n0.753516 0.500000 0.500000 Mg\n0.247195 0.251435 0.000000 Mg\n0.247195 0.748565 0.000000 Mg\n0.752805 0.251435 0.000000 Mg\n0.752805 0.748565 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 C\n0.249816 0.000000 0.000000 O\n0.250654 0.500000 0.000000 O\n0.750184 0.000000 0.000000 O\n0.749346 0.500000 0.000000 O\n0.248460 0.250672 0.500000 O\n0.248460 0.749328 0.500000 O\n0.751540 0.250672 0.500000 O\n0.751540 0.749328 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.249980 0.000000 O\n0.000000 0.750020 0.000000 O\n0.500000 0.250346 0.000000 O\n0.500000 0.749654 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"C",
"O"
],
"chemical_system": "C-Mg-Ni-O",
"density": 3.6272845382125314,
"density_atomic": 0.10480446535663614,
"volume": 305.33050181696086,
"volume_molar": 5.7460726883224185,
"formula_full": "Mg14 Ni1 C1 O16",
"formula_reduced": "Mg14NiCO16",
"formula_anonymous": "ABC14D16",
"energy": -200.19568051,
"energy_per_atom": -6.2561150159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.66268051,
"band_gap": 3.397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.818000Z",
"spacegroup": 47
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
"energy_per_atom": -5.312990233928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.07717965000006,
"band_gap": 2.778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
}
]
}