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=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=68",
"results": [
{
"id": "mp-1194646",
"created_at": "2022-09-04T14:42:23.497868Z",
"structure_string": "Gd12 Te8 N4 O4\n1.0\n13.553622 0.000000 0.000000\n0.000000 4.116702 0.000000\n0.000000 0.000000 12.207451\nGd Te N O\n12 8 4 4\ndirect\n0.521643 0.250000 0.621311 Gd\n0.021643 0.250000 0.878689 Gd\n0.478357 0.750000 0.378689 Gd\n0.978357 0.750000 0.121311 Gd\n0.688706 0.250000 0.351149 Gd\n0.188706 0.250000 0.148851 Gd\n0.311294 0.750000 0.648851 Gd\n0.811294 0.750000 0.851149 Gd\n0.895020 0.250000 0.613850 Gd\n0.395020 0.250000 0.886150 Gd\n0.104980 0.750000 0.386150 Gd\n0.604980 0.750000 0.113850 Gd\n0.771961 0.250000 0.072025 Te\n0.271961 0.250000 0.427975 Te\n0.228039 0.750000 0.927975 Te\n0.728039 0.750000 0.572025 Te\n0.934119 0.250000 0.347672 Te\n0.434119 0.250000 0.152328 Te\n0.065881 0.750000 0.652328 Te\n0.565881 0.750000 0.847672 Te\n0.869741 0.250000 0.788909 N\n0.369741 0.250000 0.711091 N\n0.130259 0.750000 0.211091 N\n0.630259 0.750000 0.288909 N\n0.540517 0.250000 0.433016 O\n0.040517 0.250000 0.066984 O\n0.459483 0.750000 0.566984 O\n0.959483 0.750000 0.933016 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"Te",
"N",
"O"
],
"chemical_system": "Gd-N-O-Te",
"density": 7.381591244127151,
"density_atomic": 0.041108179277761885,
"volume": 681.1296557506997,
"volume_molar": 14.649495224075203,
"formula_full": "Gd12 Te8 N4 O4",
"formula_reduced": "Gd3Te2NO",
"formula_anonymous": "ABC2D3",
"energy": -312.44849094,
"energy_per_atom": -11.158874676428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.88049094,
"band_gap": 0.8444999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.389000Z",
"spacegroup": 62
},
{
"id": "mp-1375312",
"created_at": "2022-09-04T14:42:23.659718Z",
"structure_string": "Sr2 Mg2 Ni2 P4 O16\n1.0\n5.507014 0.000000 0.000000\n-0.961013 6.846736 0.000000\n-1.803347 -3.635258 8.365548\nSr Mg Ni P O\n2 2 2 4 16\ndirect\n0.199036 0.750429 0.051697 Sr\n0.800964 0.249571 0.948303 Sr\n0.329351 0.732851 0.655478 Mg\n0.670649 0.267149 0.344522 Mg\n0.080403 0.292803 0.560519 Ni\n0.919597 0.707197 0.439481 Ni\n0.158600 0.186732 0.238786 P\n0.841400 0.813268 0.761214 P\n0.540456 0.722564 0.303753 P\n0.459544 0.277436 0.696247 P\n0.938026 0.664892 0.882323 O\n0.453747 0.265497 0.207172 O\n0.897919 0.036683 0.764103 O\n0.259954 0.421555 0.695757 O\n0.546253 0.734503 0.792828 O\n0.424587 0.171521 0.573896 O\n0.575413 0.828479 0.426104 O\n0.393072 0.128557 0.866330 O\n0.102081 0.963317 0.235897 O\n0.606928 0.871443 0.133670 O\n0.061974 0.335108 0.117677 O\n0.980072 0.189489 0.402884 O\n0.019928 0.810511 0.597116 O\n0.251864 0.585023 0.369522 O\n0.740046 0.578445 0.304243 O\n0.748136 0.414977 0.630478 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sr",
"density": 3.796328922162727,
"density_atomic": 0.0824288402566405,
"volume": 315.42358134664437,
"volume_molar": 7.305866176510781,
"formula_full": "Sr2 Mg2 Ni2 P4 O16",
"formula_reduced": "SrMgNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -97.35685216,
"energy_per_atom": -3.744494313846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.28285216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2993757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.485000Z",
"spacegroup": 2
},
{
"id": "mp-5605",
"created_at": "2022-09-04T14:42:24.644601Z",
"structure_string": "Ce1 Si2 Ag2\n1.0\n-2.119518 2.119518 5.366796\n2.119518 -2.119518 5.366796\n2.119518 2.119518 -5.366796\nCe Si Ag\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.607850 0.607850 0.000000 Si\n0.392150 0.392150 0.000000 Si\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ag"
],
"chemical_system": "Ag-Ce-Si",
"density": 7.094498185497589,
"density_atomic": 0.05184665083269007,
"volume": 96.43824470234492,
"volume_molar": 11.615293684896907,
"formula_full": "Ce1 Si2 Ag2",
"formula_reduced": "Ce(SiAg)2",
"formula_anonymous": "AB2C2",
"energy": -24.29258783,
"energy_per_atom": -4.858517566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.43458783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6086168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.917000Z",
"spacegroup": 139
},
{
"id": "mp-23150",
"created_at": "2022-09-04T14:42:23.446971Z",
"structure_string": "C4 S8 N4 Cl4 O8\n1.0\n5.512259 0.000000 0.000000\n0.000000 7.560414 0.000000\n0.000000 0.000000 15.360430\nC S N Cl O\n4 8 4 4 8\ndirect\n0.422944 0.919718 0.904690 C\n0.922944 0.080282 0.095310 C\n0.422944 0.080282 0.404690 C\n0.922944 0.919718 0.595310 C\n0.660137 0.835437 0.646406 S\n0.160137 0.164563 0.353594 S\n0.660137 0.164563 0.146406 S\n0.160137 0.835437 0.853594 S\n0.950257 0.497091 0.883952 S\n0.450257 0.502909 0.116048 S\n0.950257 0.502909 0.383952 S\n0.450257 0.497091 0.616048 S\n0.143283 0.640558 0.902183 N\n0.643283 0.359442 0.097817 N\n0.143283 0.359442 0.402183 N\n0.643283 0.640558 0.597817 N\n0.974784 0.132061 0.641916 Cl\n0.474784 0.867939 0.358084 Cl\n0.974784 0.867939 0.141916 Cl\n0.474784 0.132061 0.858084 Cl\n0.760729 0.532842 0.818847 O\n0.260729 0.467158 0.181153 O\n0.760729 0.467158 0.318847 O\n0.260729 0.532842 0.681153 O\n0.050466 0.854157 0.540905 O\n0.550466 0.145843 0.459095 O\n0.050466 0.145843 0.040905 O\n0.550466 0.854157 0.959095 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S",
"density": 1.6352514053094926,
"density_atomic": 0.04374006911783381,
"volume": 640.1453076027209,
"volume_molar": 13.76801839013244,
"formula_full": "C4 S8 N4 Cl4 O8",
"formula_reduced": "CS2NClO2",
"formula_anonymous": "ABCD2E2",
"energy": -169.15903141,
"energy_per_atom": -6.041393978928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.76303141,
"band_gap": 2.7134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1523473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.078000Z",
"spacegroup": 29
},
{
"id": "mp-1095280",
"created_at": "2022-09-04T14:42:23.447288Z",
"structure_string": "Sr2 Fe4 S4 O2\n1.0\n-3.957935 0.000253 0.000033\n0.000366 -0.000067 -6.478535\n0.000629 -9.741393 -0.000064\nSr Fe S O\n2 4 4 2\ndirect\n0.499945 0.025997 0.498707 Sr\n0.999978 0.974000 0.998694 Sr\n0.500041 0.368415 0.167612 Fe\n0.999913 0.631585 0.667620 Fe\n0.499970 0.367798 0.832958 Fe\n0.000199 0.632211 0.332951 Fe\n0.499973 0.738793 0.800427 S\n0.500120 0.739772 0.199944 S\n0.000085 0.261216 0.300437 S\n0.999874 0.260218 0.699963 S\n0.499950 0.207845 0.000344 O\n0.999952 0.792151 0.500341 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S-Sr",
"density": 3.715354033681924,
"density_atomic": 0.048041296191872244,
"volume": 249.78510055334837,
"volume_molar": 12.535341960691815,
"formula_full": "Sr2 Fe4 S4 O2",
"formula_reduced": "SrFe2S2O",
"formula_anonymous": "ABC2D2",
"energy": -81.55364691,
"energy_per_atom": -6.7961372424999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.14364691,
"band_gap": 2.0437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.805000Z",
"spacegroup": 59
},
{
"id": "mp-5246",
"created_at": "2022-09-04T14:42:23.450245Z",
"structure_string": "K1 Nb1 O3\n1.0\n2.911828 -2.929781 0.000000\n2.911828 2.929781 0.000000\n0.000000 0.000000 4.017551\nK Nb O\n1 1 3\ndirect\n0.489831 0.510169 0.500000 K\n0.004844 0.995156 0.000000 Nb\n0.971609 0.537976 0.000000 O\n0.462024 0.028391 0.000000 O\n0.963692 0.036308 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 4.360499900625998,
"density_atomic": 0.07294201124618259,
"volume": 68.54760260345405,
"volume_molar": 8.256066232770856,
"formula_full": "K1 Nb1 O3",
"formula_reduced": "KNbO3",
"formula_anonymous": "ABC3",
"energy": -40.33652333,
"energy_per_atom": -8.067304666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.27552333,
"band_gap": 2.2715000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.451000Z",
"spacegroup": 38
},
{
"id": "mp-20109",
"created_at": "2022-09-04T14:42:23.461751Z",
"structure_string": "Th4 Ni2 B20\n1.0\n4.177780 0.000000 0.000000\n0.000000 5.648289 0.000000\n0.000000 0.000000 11.204468\nTh Ni B\n4 2 20\ndirect\n0.500000 0.306482 0.863316 Th\n0.500000 0.693518 0.136684 Th\n0.500000 0.806482 0.636684 Th\n0.500000 0.193518 0.363316 Th\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.124586 0.540544 B\n0.000000 0.875414 0.459456 B\n0.000000 0.624586 0.959456 B\n0.000000 0.375414 0.040544 B\n0.000000 0.152380 0.697357 B\n0.000000 0.847620 0.302643 B\n0.300192 0.202066 0.113918 B\n0.300192 0.797934 0.886082 B\n0.699808 0.702066 0.386082 B\n0.699808 0.297934 0.613918 B\n0.699808 0.797934 0.886082 B\n0.699808 0.202066 0.113918 B\n0.300192 0.297934 0.613918 B\n0.300192 0.702066 0.386082 B\n0.000000 0.036673 0.188793 B\n0.000000 0.963327 0.811207 B\n0.000000 0.536673 0.311207 B\n0.000000 0.463327 0.688793 B\n0.000000 0.347620 0.197357 B\n0.000000 0.652380 0.802643 B\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Th",
"Ni",
"B"
],
"chemical_system": "B-Ni-Th",
"density": 7.924498830275324,
"density_atomic": 0.09833760597003491,
"volume": 264.39529154210476,
"volume_molar": 6.123944853645356,
"formula_full": "Th4 Ni2 B20",
"formula_reduced": "Th2NiB10",
"formula_anonymous": "AB2C10",
"energy": -190.3367181,
"energy_per_atom": -7.320643003846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.3367181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0119185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.550000Z",
"spacegroup": 55
},
{
"id": "mp-1177430",
"created_at": "2022-09-04T14:42:23.467580Z",
"structure_string": "Li8 Fe4 P6 O24\n1.0\n8.443702 0.000000 0.000000\n4.126512 7.384759 0.000000\n4.216301 2.453826 7.521998\nLi Fe P O\n8 4 6 24\ndirect\n0.127159 0.763842 0.676584 Li\n0.415836 0.136353 0.678783 Li\n0.844553 0.200557 0.961240 Li\n0.241261 0.561147 0.355547 Li\n0.758739 0.438853 0.644453 Li\n0.155447 0.799443 0.038760 Li\n0.584164 0.863647 0.321217 Li\n0.872841 0.236158 0.323416 Li\n0.142541 0.139775 0.568728 Fe\n0.857459 0.860225 0.431272 Fe\n0.344469 0.340948 0.966328 Fe\n0.655531 0.659052 0.033672 Fe\n0.044384 0.451366 0.758929 P\n0.454779 0.740633 0.750556 P\n0.740346 0.051801 0.754360 P\n0.259654 0.948199 0.245640 P\n0.545221 0.259367 0.249444 P\n0.955616 0.548634 0.241071 P\n0.168250 0.490848 0.813165 O\n0.133362 0.243499 0.755753 O\n0.035167 0.598828 0.574280 O\n0.472220 0.785717 0.890599 O\n0.242959 0.859379 0.753305 O\n0.494199 0.525476 0.797902 O\n0.522976 0.168455 0.810649 O\n0.796773 0.842456 0.875088 O\n0.205565 0.946701 0.436806 O\n0.836415 0.472591 0.889603 O\n0.144971 0.848165 0.244242 O\n0.402204 0.205149 0.433809 O\n0.597796 0.794851 0.566191 O\n0.855029 0.151835 0.755758 O\n0.163585 0.527409 0.110397 O\n0.794435 0.053299 0.563194 O\n0.203227 0.157544 0.124912 O\n0.477024 0.831545 0.189351 O\n0.505801 0.474524 0.202098 O\n0.757041 0.140621 0.246695 O\n0.527780 0.214283 0.109401 O\n0.964833 0.401172 0.425720 O\n0.866638 0.756501 0.244247 O\n0.831750 0.509152 0.186835 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.004826295583766,
"density_atomic": 0.08954613643349527,
"volume": 469.0319613196583,
"volume_molar": 6.72518212382347,
"formula_full": "Li8 Fe4 P6 O24",
"formula_reduced": "Li4Fe2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -305.75189443,
"energy_per_atom": -7.279807010238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.23989443,
"band_gap": 2.1514,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.006000Z",
"spacegroup": 2
},
{
"id": "mp-1174525",
"created_at": "2022-09-04T14:42:23.473706Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.490829 7.444827 0.000000\n-1.490829 7.444827 0.000000\n0.000000 2.942509 9.679823\nLi Mn Co O\n7 2 3 12\ndirect\n0.496434 0.496434 0.265609 Li\n0.171755 0.171755 0.736627 Li\n0.828245 0.828245 0.263373 Li\n0.503566 0.503566 0.734391 Li\n0.163917 0.163917 0.262876 Li\n0.836083 0.836083 0.737124 Li\n0.000000 0.000000 0.500000 Li\n0.336877 0.336877 0.994774 Mn\n0.663123 0.663123 0.005226 Mn\n0.340027 0.340027 0.497803 Co\n0.000000 0.000000 0.000000 Co\n0.659973 0.659973 0.502197 Co\n0.575878 0.575878 0.897451 O\n0.252478 0.252478 0.390268 O\n0.917007 0.917007 0.883892 O\n0.593998 0.593998 0.382316 O\n0.247188 0.247188 0.888242 O\n0.911540 0.911540 0.381155 O\n0.406002 0.406002 0.617684 O\n0.082993 0.082993 0.116108 O\n0.747522 0.747522 0.609732 O\n0.424122 0.424122 0.102549 O\n0.088460 0.088460 0.618845 O\n0.752812 0.752812 0.111758 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.07465029369867,
"density_atomic": 0.11169439691409673,
"volume": 214.87201384379387,
"volume_molar": 5.391622969799981,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.17009679,
"energy_per_atom": -6.50708736625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.67609679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.267000Z",
"spacegroup": 12
},
{
"id": "mp-1228177",
"created_at": "2022-09-04T14:42:23.484292Z",
"structure_string": "Al2 Tl2 Si6 O16\n1.0\n7.363885 0.000000 0.000000\n-1.811995 7.568204 0.000000\n-2.210631 -3.533711 6.963291\nAl Tl Si O\n2 2 6 16\ndirect\n0.218174 0.815061 0.202437 Al\n0.781826 0.184939 0.797563 Al\n0.154982 0.295913 0.291589 Tl\n0.845018 0.704087 0.708411 Tl\n0.339290 0.603848 0.847122 Si\n0.346691 0.840310 0.604799 Si\n0.660710 0.396152 0.152878 Si\n0.653309 0.159690 0.395201 Si\n0.228128 0.201036 0.822400 Si\n0.771872 0.798964 0.177600 Si\n0.220204 0.663004 0.984165 O\n0.232681 0.995026 0.674557 O\n0.779796 0.336996 0.015835 O\n0.767319 0.004974 0.325443 O\n0.253787 0.722470 0.371936 O\n0.266859 0.360425 0.734053 O\n0.746213 0.277530 0.628064 O\n0.733141 0.639575 0.265947 O\n0.982886 0.847178 0.149127 O\n0.017114 0.152822 0.850873 O\n0.281956 0.667856 0.673767 O\n0.718044 0.332144 0.326233 O\n0.409249 0.049153 0.298039 O\n0.412042 0.298364 0.036812 O\n0.590751 0.950847 0.701961 O\n0.587958 0.701636 0.963188 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Tl",
"density": 3.7964042374641433,
"density_atomic": 0.06699755832796045,
"volume": 388.07384401573455,
"volume_molar": 8.988597361296298,
"formula_full": "Al2 Tl2 Si6 O16",
"formula_reduced": "AlTlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -204.08880836,
"energy_per_atom": -7.849569552307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.09680836,
"band_gap": 4.586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.536000Z",
"spacegroup": 2
},
{
"id": "mp-1178268",
"created_at": "2022-09-04T14:42:23.491429Z",
"structure_string": "Gd1 Al1 O3\n1.0\n3.735328 0.000000 0.000000\n0.000000 3.735328 0.000000\n0.000000 0.000000 3.735328\nGd Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Al",
"O"
],
"chemical_system": "Al-Gd-O",
"density": 7.399130733331266,
"density_atomic": 0.09593647881142087,
"volume": 52.11781860191401,
"volume_molar": 6.277216794497451,
"formula_full": "Gd1 Al1 O3",
"formula_reduced": "GdAlO3",
"formula_anonymous": "ABC3",
"energy": -50.73416523,
"energy_per_atom": -10.146833046000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.67316523,
"band_gap": 1.8885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9965953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.984000Z",
"spacegroup": 221
},
{
"id": "mp-1237476",
"created_at": "2022-09-04T14:42:23.469026Z",
"structure_string": "Ni12 Te8 O32\n1.0\n0.000000 0.000000 -4.969017\n-6.454674 -11.262252 0.000000\n-6.489737 11.281692 0.000000\nNi Te O\n12 8 32\ndirect\n0.528812 0.431279 0.357819 Ni\n0.529251 0.931307 0.567885 Ni\n0.536385 0.640035 0.071403 Ni\n0.530484 0.925564 0.358000 Ni\n0.527471 0.636815 0.568298 Ni\n0.536532 0.430831 0.070833 Ni\n0.028812 0.568721 0.642181 Ni\n0.029251 0.068693 0.432115 Ni\n0.036385 0.359965 0.928597 Ni\n0.030484 0.074436 0.642000 Ni\n0.027471 0.363185 0.431702 Ni\n0.036532 0.569168 0.929167 Ni\n0.472802 0.138982 0.861350 Te\n0.472366 0.723072 0.862564 Te\n0.468529 0.140617 0.283985 Te\n0.972802 0.861018 0.138650 Te\n0.972366 0.276928 0.137436 Te\n0.968529 0.859383 0.716015 Te\n0.638556 0.665587 0.332701 Te\n0.138556 0.334413 0.667299 Te\n0.234260 0.205416 0.795168 O\n0.233026 0.589981 0.795015 O\n0.208467 0.202547 0.405165 O\n0.734260 0.794584 0.204832 O\n0.733026 0.410019 0.204985 O\n0.708467 0.797453 0.594835 O\n0.211767 0.323494 0.052800 O\n0.202110 0.731647 0.681570 O\n0.204767 0.947960 0.274112 O\n0.212159 0.729217 0.053130 O\n0.203829 0.950154 0.679411 O\n0.203125 0.323999 0.272675 O\n0.711767 0.676506 0.947200 O\n0.702110 0.268353 0.318430 O\n0.704767 0.052040 0.725888 O\n0.712159 0.270783 0.946870 O\n0.703829 0.049846 0.320589 O\n0.703125 0.676001 0.727325 O\n0.918223 0.402091 0.596526 O\n0.919243 0.194688 0.596631 O\n0.920953 0.403292 0.806481 O\n0.418223 0.597909 0.403474 O\n0.419243 0.805312 0.403369 O\n0.420953 0.596708 0.193519 O\n0.333412 0.479138 0.520474 O\n0.336271 0.042168 0.520677 O\n0.340373 0.478864 0.957621 O\n0.833412 0.520862 0.479526 O\n0.836271 0.957832 0.479323 O\n0.840373 0.521136 0.042379 O\n0.383826 0.058872 0.126080 O\n0.883826 0.941128 0.873920 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.123693503726794,
"density_atomic": 0.07172188254939228,
"volume": 725.022798504898,
"volume_molar": 8.39651797462618,
"formula_full": "Ni12 Te8 O32",
"formula_reduced": "Ni3(TeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -317.82984433,
"energy_per_atom": -6.1121123909615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.35384433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.152000Z",
"spacegroup": 4
}
]
}