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=-created_at&page=10414",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10412",
"results": [
{
"id": "mp-1103987",
"created_at": "2022-09-04T14:40:18.217373Z",
"structure_string": "Mg4 Si2 O8\n1.0\n-3.521075 3.521075 3.315717\n3.521075 -3.521075 3.315717\n3.521075 3.521075 -3.315717\nMg Si O\n4 2 8\ndirect\n0.125000 0.716650 0.091650 Mg\n0.625000 0.033350 0.908350 Mg\n0.283350 0.375000 0.408350 Mg\n0.966650 0.875000 0.591650 Mg\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.446934 0.632174 0.797898 O\n0.803066 0.100964 0.685240 O\n0.834276 0.649036 0.202102 O\n0.415724 0.117826 0.314760 O\n0.367826 0.165724 0.814760 O\n0.882174 0.196934 0.297898 O\n0.350964 0.553066 0.185240 O\n0.899036 0.584276 0.702102 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.8416062098380777,
"density_atomic": 0.08514125291314295,
"volume": 164.43262837912584,
"volume_molar": 7.073117383113333,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -101.30691217,
"energy_per_atom": -7.236208012142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.81091217,
"band_gap": 4.0779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.681000Z",
"spacegroup": 122
},
{
"id": "mp-540716",
"created_at": "2022-09-04T14:40:18.212494Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.138782 0.000000 0.000000\n0.000000 5.874413 0.000000\n0.000000 0.000000 14.594848\nTa Mn O\n8 4 24\ndirect\n0.239251 0.675114 0.162748 Ta\n0.739251 0.824886 0.337252 Ta\n0.260749 0.675114 0.837252 Ta\n0.760749 0.824886 0.662748 Ta\n0.760749 0.324886 0.837252 Ta\n0.260749 0.175114 0.662748 Ta\n0.739251 0.324886 0.162748 Ta\n0.239251 0.175114 0.337252 Ta\n0.750000 0.829062 0.000000 Mn\n0.250000 0.670938 0.500000 Mn\n0.250000 0.170938 0.000000 Mn\n0.750000 0.329062 0.500000 Mn\n0.563399 0.598904 0.100259 O\n0.063399 0.901096 0.399741 O\n0.936601 0.598904 0.899741 O\n0.436601 0.901096 0.600259 O\n0.436601 0.401096 0.899741 O\n0.936601 0.098904 0.600259 O\n0.063399 0.401096 0.100259 O\n0.563399 0.098904 0.399741 O\n0.099191 0.879630 0.082076 O\n0.599191 0.620370 0.417924 O\n0.400809 0.879630 0.917924 O\n0.900809 0.620370 0.582076 O\n0.900809 0.120370 0.917924 O\n0.400809 0.379630 0.582076 O\n0.599191 0.120370 0.082076 O\n0.099191 0.379630 0.417924 O\n0.414740 0.870374 0.255332 O\n0.914740 0.629626 0.244668 O\n0.085260 0.870374 0.744668 O\n0.585260 0.629626 0.755332 O\n0.585260 0.129626 0.744668 O\n0.085260 0.370374 0.755332 O\n0.914740 0.129626 0.255332 O\n0.414740 0.370374 0.244668 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.731405262299396,
"density_atomic": 0.08171057260645466,
"volume": 440.57946054775545,
"volume_molar": 7.37008757606514,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.8329209,
"energy_per_atom": -10.050914469444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.6729209,
"band_gap": 2.0483,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.568000Z",
"spacegroup": 60
},
{
"id": "mp-969",
"created_at": "2022-09-04T14:40:18.211765Z",
"structure_string": "Yb2 Al4\n1.0\n0.000000 3.986526 3.986526\n3.986526 0.000000 3.986526\n3.986526 3.986526 0.000000\nYb Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Al"
],
"chemical_system": "Al-Yb",
"density": 5.949727005353145,
"density_atomic": 0.04735190460518395,
"volume": 126.71084827585028,
"volume_molar": 12.717842735602895,
"formula_full": "Yb2 Al4",
"formula_reduced": "YbAl2",
"formula_anonymous": "AB2",
"energy": -20.1228524,
"energy_per_atom": -3.353808733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.1228524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.619000Z",
"spacegroup": 227
},
{
"id": "mp-866085",
"created_at": "2022-09-04T14:40:18.209591Z",
"structure_string": "Tm2 Ir1 Rh1\n1.0\n0.000000 3.381851 3.381851\n3.381851 0.000000 3.381851\n3.381851 3.381851 0.000000\nTm Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Ir",
"Rh"
],
"chemical_system": "Ir-Rh-Tm",
"density": 13.58792604282224,
"density_atomic": 0.051709053453483006,
"volume": 77.35589288244009,
"volume_molar": 11.646201888838409,
"formula_full": "Tm2 Ir1 Rh1",
"formula_reduced": "Tm2IrRh",
"formula_anonymous": "ABC2",
"energy": -29.06270584,
"energy_per_atom": -7.26567646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.06270584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.115000Z",
"spacegroup": 225
},
{
"id": "mp-1224363",
"created_at": "2022-09-04T14:40:18.203834Z",
"structure_string": "Hf1 Nb4 C1 N4\n1.0\n-1.587697 1.587697 11.156753\n1.587697 -1.587697 11.156753\n1.587697 1.587697 -11.156753\nHf Nb C N\n1 4 1 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.400528 0.400528 0.000000 Nb\n0.799514 0.799514 0.000000 Nb\n0.200486 0.200486 0.000000 Nb\n0.599472 0.599472 0.000000 Nb\n0.500000 0.500000 0.000000 C\n0.899675 0.899675 0.000000 N\n0.299601 0.299601 0.000000 N\n0.700399 0.700399 0.000000 N\n0.100325 0.100325 0.000000 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Hf",
"Nb",
"C",
"N"
],
"chemical_system": "C-Hf-N-Nb",
"density": 9.124562174937227,
"density_atomic": 0.08889287285182729,
"volume": 112.4949580228854,
"volume_molar": 6.774604720041071,
"formula_full": "Hf1 Nb4 C1 N4",
"formula_reduced": "HfNb4CN4",
"formula_anonymous": "ABC4D4",
"energy": -103.48589981,
"energy_per_atom": -10.348589981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.04189981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.348000Z",
"spacegroup": 139
},
{
"id": "mp-1229172",
"created_at": "2022-09-04T14:40:18.198062Z",
"structure_string": "Cs2 Ga1 Fe1 S4\n1.0\n6.227240 3.786930 0.000000\n-6.227240 3.786930 0.000000\n0.000000 2.164479 5.363142\nCs Ga Fe S\n2 1 1 4\ndirect\n0.145129 0.854871 0.000000 Cs\n0.854770 0.145230 0.500000 Cs\n0.503018 0.496982 0.000000 Ga\n0.497048 0.502952 0.500000 Fe\n0.218354 0.418566 0.842985 S\n0.581434 0.781646 0.157015 S\n0.781994 0.581747 0.654631 S\n0.418253 0.218006 0.345369 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"Fe",
"S"
],
"chemical_system": "Cs-Fe-Ga-S",
"density": 3.4112895391595806,
"density_atomic": 0.031626986562869955,
"volume": 252.94853760718357,
"volume_molar": 19.041146231332664,
"formula_full": "Cs2 Ga1 Fe1 S4",
"formula_reduced": "Cs2GaFeS4",
"formula_anonymous": "ABC2D4",
"energy": -38.8967249,
"energy_per_atom": -4.8620906125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.8847249,
"band_gap": 0.3699000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0012395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.272000Z",
"spacegroup": 5
},
{
"id": "mp-758259",
"created_at": "2022-09-04T14:40:18.180395Z",
"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n2.986454 5.188037 0.000000\n-2.986454 5.188037 0.000000\n0.000000 0.301448 10.122613\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.658045 0.658045 0.088860 Li\n0.992168 0.992168 0.019130 Li\n0.007474 0.007474 0.511581 Li\n0.335275 0.335275 0.592155 Li\n0.352721 0.834121 0.781591 Ti\n0.834121 0.352721 0.781591 Ti\n0.173353 0.173353 0.278272 Ti\n0.831023 0.831023 0.797615 Cu\n0.168966 0.660981 0.284298 Cu\n0.660981 0.168966 0.284298 Cu\n0.676357 0.676357 0.496851 Te\n0.332303 0.332303 0.014959 Te\n0.346954 0.861397 0.392729 O\n0.511836 0.511836 0.686628 O\n0.659157 0.659157 0.891721 O\n0.001208 0.001208 0.708130 O\n0.000886 0.000886 0.203752 O\n0.861397 0.346954 0.392729 O\n0.480155 0.980761 0.666401 O\n0.980761 0.480155 0.666401 O\n0.168483 0.168483 0.905421 O\n0.846600 0.846600 0.412336 O\n0.029691 0.454188 0.136739 O\n0.454188 0.029691 0.136739 O\n0.330877 0.330877 0.380754 O\n0.173772 0.660090 0.917669 O\n0.471507 0.471507 0.145134 O\n0.660090 0.173772 0.917669 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te-Ti",
"density": 4.622511691057887,
"density_atomic": 0.08926403362435571,
"volume": 313.6761679158558,
"volume_molar": 6.746435843738141,
"formula_full": "Li4 Ti3 Cu3 Te2 O16",
"formula_reduced": "Li4Ti3Cu3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -189.99952625,
"energy_per_atom": -6.785697366071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.00752625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9418368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.276000Z",
"spacegroup": 8
},
{
"id": "mp-1211038",
"created_at": "2022-09-04T14:40:18.175249Z",
"structure_string": "Na24 Pr8 V16 O64\n1.0\n5.697515 0.000000 0.000000\n0.000000 14.316075 0.000000\n0.000000 0.000000 19.754285\nNa Pr V O\n24 8 16 64\ndirect\n0.022711 0.783339 0.506543 Na\n0.977289 0.216661 0.006543 Na\n0.977289 0.283339 0.506543 Na\n0.022711 0.716661 0.006543 Na\n0.017528 0.048255 0.852852 Na\n0.982472 0.951745 0.352852 Na\n0.982472 0.548255 0.852852 Na\n0.017528 0.451745 0.352852 Na\n0.012058 0.136378 0.673261 Na\n0.987942 0.863622 0.173261 Na\n0.987942 0.636378 0.673261 Na\n0.012058 0.363622 0.173261 Na\n0.531403 0.201815 0.767215 Na\n0.468597 0.798185 0.267215 Na\n0.468597 0.701815 0.767215 Na\n0.531403 0.298185 0.267215 Na\n0.457456 0.032290 0.611285 Na\n0.542544 0.967710 0.111285 Na\n0.542544 0.532290 0.611285 Na\n0.457456 0.467710 0.111285 Na\n0.505873 0.116709 0.947940 Na\n0.494127 0.883291 0.447940 Na\n0.494127 0.616709 0.947940 Na\n0.505873 0.383291 0.447940 Na\n0.074195 0.388559 0.696607 Pr\n0.925805 0.611441 0.196607 Pr\n0.925805 0.888559 0.696607 Pr\n0.074195 0.111441 0.196607 Pr\n0.437037 0.362932 0.926087 Pr\n0.562963 0.637068 0.426087 Pr\n0.562963 0.862932 0.926087 Pr\n0.437037 0.137068 0.426087 Pr\n0.036412 0.525194 0.518866 V\n0.963588 0.474806 0.018866 V\n0.963588 0.025194 0.518866 V\n0.036412 0.974806 0.018866 V\n0.015233 0.773447 0.847280 V\n0.984767 0.226553 0.347280 V\n0.984767 0.273447 0.847280 V\n0.015233 0.726553 0.347280 V\n0.526446 0.477688 0.776322 V\n0.473554 0.522312 0.276322 V\n0.473554 0.977688 0.776322 V\n0.526446 0.022312 0.276322 V\n0.544350 0.274399 0.603863 V\n0.455650 0.725601 0.103863 V\n0.455650 0.774399 0.603863 V\n0.544350 0.225601 0.103863 V\n0.414603 0.188177 0.652014 O\n0.585397 0.811823 0.152014 O\n0.585397 0.688177 0.652014 O\n0.414603 0.311823 0.152014 O\n0.299428 0.534132 0.733646 O\n0.700572 0.465868 0.233646 O\n0.700572 0.034132 0.733646 O\n0.299428 0.965868 0.233646 O\n0.109114 0.129664 0.501217 O\n0.890886 0.870336 0.001217 O\n0.890886 0.629664 0.501217 O\n0.109114 0.370336 0.001217 O\n0.204283 0.215935 0.892078 O\n0.795717 0.784065 0.392078 O\n0.795717 0.715935 0.892078 O\n0.204283 0.284065 0.392078 O\n0.339663 0.535954 0.501841 O\n0.660337 0.464046 0.001841 O\n0.660337 0.035954 0.501841 O\n0.339663 0.964046 0.001841 O\n0.090758 0.560323 0.969585 O\n0.909242 0.439677 0.469585 O\n0.909242 0.060323 0.969585 O\n0.090758 0.939677 0.469585 O\n0.204402 0.004943 0.738971 O\n0.795598 0.995057 0.238971 O\n0.795598 0.504943 0.738971 O\n0.204402 0.495057 0.238971 O\n0.394958 0.378641 0.620041 O\n0.605042 0.621359 0.120041 O\n0.605042 0.878641 0.620041 O\n0.394958 0.121359 0.120041 O\n0.461533 0.360158 0.772052 O\n0.538467 0.639842 0.272052 O\n0.538467 0.860158 0.772052 O\n0.461533 0.139842 0.272052 O\n0.054557 0.390488 0.851627 O\n0.945443 0.609512 0.351627 O\n0.945443 0.890488 0.851627 O\n0.054557 0.109512 0.351627 O\n0.155385 0.785949 0.624386 O\n0.844615 0.214051 0.124386 O\n0.844615 0.285949 0.624386 O\n0.155385 0.714051 0.124386 O\n0.012651 0.741905 0.761915 O\n0.987349 0.258095 0.261915 O\n0.987349 0.241905 0.761915 O\n0.012651 0.758095 0.261915 O\n0.468089 0.008618 0.861705 O\n0.531911 0.991382 0.361705 O\n0.531911 0.508618 0.861705 O\n0.468089 0.491382 0.361705 O\n0.016585 0.000849 0.604438 O\n0.983415 0.999151 0.104438 O\n0.983415 0.500849 0.604438 O\n0.016585 0.499151 0.104438 O\n0.711254 0.246725 0.882245 O\n0.288746 0.753275 0.382245 O\n0.288746 0.746725 0.882245 O\n0.711254 0.253275 0.382245 O\n0.529055 0.250130 0.517518 O\n0.470945 0.749870 0.017518 O\n0.470945 0.750130 0.517518 O\n0.529055 0.249870 0.017518 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Pr",
"V",
"O"
],
"chemical_system": "Na-O-Pr-V",
"density": 3.6255948316448467,
"density_atomic": 0.06950999629329263,
"volume": 1611.2790385921435,
"volume_molar": 8.663704619678,
"formula_full": "Na24 Pr8 V16 O64",
"formula_reduced": "Na3PrV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -829.76772213,
"energy_per_atom": -7.408640376160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.59972213,
"band_gap": 3.7323,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.038000Z",
"spacegroup": 29
},
{
"id": "mp-3446",
"created_at": "2022-09-04T14:40:18.170844Z",
"structure_string": "Sr4 Tm8 O16\n1.0\n3.373030 0.000000 0.000000\n0.000000 10.071914 0.000000\n0.000000 0.000000 11.850697\nSr Tm O\n4 8 16\ndirect\n0.750000 0.253813 0.850312 Sr\n0.250000 0.746187 0.149688 Sr\n0.750000 0.753813 0.649688 Sr\n0.250000 0.246187 0.350312 Sr\n0.250000 0.578212 0.890618 Tm\n0.750000 0.421788 0.109382 Tm\n0.250000 0.078212 0.609382 Tm\n0.750000 0.921788 0.390618 Tm\n0.750000 0.926023 0.887772 Tm\n0.250000 0.073977 0.112228 Tm\n0.750000 0.426023 0.612228 Tm\n0.250000 0.573977 0.387772 Tm\n0.250000 0.575053 0.576170 O\n0.750000 0.424947 0.423830 O\n0.250000 0.075053 0.923830 O\n0.750000 0.924947 0.076170 O\n0.250000 0.482407 0.216409 O\n0.750000 0.517593 0.783591 O\n0.250000 0.982407 0.283591 O\n0.750000 0.017593 0.716409 O\n0.250000 0.877854 0.520520 O\n0.750000 0.122146 0.479480 O\n0.250000 0.377854 0.979480 O\n0.750000 0.622146 0.020520 O\n0.750000 0.709838 0.330105 O\n0.250000 0.290162 0.669895 O\n0.750000 0.209838 0.169895 O\n0.250000 0.790162 0.830105 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Tm",
"O"
],
"chemical_system": "O-Sr-Tm",
"density": 8.075571646153545,
"density_atomic": 0.06954756426176477,
"volume": 402.6021658301783,
"volume_molar": 8.659024688964985,
"formula_full": "Sr4 Tm8 O16",
"formula_reduced": "SrTm2O4",
"formula_anonymous": "AB2C4",
"energy": -228.35230748,
"energy_per_atom": -8.155439552857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.36030748,
"band_gap": 3.8156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.845000Z",
"spacegroup": 62
},
{
"id": "mp-1306174",
"created_at": "2022-09-04T14:40:18.166433Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n1.712771 -5.677781 -0.015369\n-5.251269 -1.544333 2.544531\n-3.573631 -1.077262 -7.728551\nLi Ti V O\n4 2 6 16\ndirect\n0.750006 0.749926 0.750029 Li\n0.250019 0.249952 0.250038 Li\n0.250029 0.750038 0.750015 Li\n0.750041 0.250009 0.250000 Li\n0.997991 0.004854 0.001216 Ti\n0.502115 0.494889 0.498714 Ti\n0.498155 0.998870 0.001287 V\n0.001988 0.501342 0.498836 V\n0.250128 0.750051 0.249998 V\n0.750224 0.249981 0.749949 V\n0.749782 0.750012 0.250003 V\n0.249807 0.250068 0.750002 V\n0.000724 0.515456 0.268054 O\n0.500839 0.017340 0.768615 O\n0.999129 0.482631 0.731349 O\n0.499189 0.984513 0.231907 O\n0.497690 0.514782 0.269872 O\n0.998250 0.016296 0.770289 O\n0.501781 0.483694 0.729725 O\n0.002227 0.985241 0.230151 O\n0.256316 0.788422 0.006966 O\n0.756132 0.287744 0.505188 O\n0.751530 0.784557 0.010461 O\n0.251246 0.283597 0.508092 O\n0.248695 0.216423 0.991913 O\n0.748431 0.715439 0.489534 O\n0.743866 0.212258 0.994787 O\n0.243661 0.711626 0.493056 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7034924432960286,
"density_atomic": 0.09114707189175601,
"volume": 307.19582559110734,
"volume_molar": 6.607058937835923,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -231.64250459,
"energy_per_atom": -8.2729465925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.45050459,
"band_gap": 1.2735,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9984467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.426000Z",
"spacegroup": 11
},
{
"id": "mp-1517745",
"created_at": "2022-09-04T14:40:18.165242Z",
"structure_string": "Ba1 Sr1 La1 W1 O6\n1.0\n-0.000000 -4.346186 -4.346186\n4.346186 0.000000 -4.346186\n4.346186 -4.346186 -0.000000\nBa Sr La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.729576 0.270424 0.270424 O\n0.270424 0.729576 0.729576 O\n0.729576 0.270424 0.729576 O\n0.270424 0.729576 0.270424 O\n0.729576 0.729576 0.270424 O\n0.270424 0.270424 0.729576 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "Ba-La-O-Sr-W",
"density": 6.509837924841784,
"density_atomic": 0.06090389650784438,
"volume": 164.19310706519423,
"volume_molar": 9.8879400256835,
"formula_full": "Ba1 Sr1 La1 W1 O6",
"formula_reduced": "BaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.7143429,
"energy_per_atom": -8.071434290000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.1543429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.057000Z",
"spacegroup": 216
},
{
"id": "mp-1412440",
"created_at": "2022-09-04T14:40:18.164634Z",
"structure_string": "Ti4 Zn1 O8\n1.0\n1.480422 7.325383 0.000000\n-1.480422 7.325383 0.000000\n0.000000 6.216507 7.380695\nTi Zn O\n4 1 8\ndirect\n0.374954 0.374954 0.424932 Ti\n0.857735 0.857735 0.795468 Ti\n0.163303 0.163303 0.159625 Ti\n0.645602 0.645602 0.512551 Ti\n0.667877 0.667877 0.798849 Zn\n0.144073 0.144073 0.378568 O\n0.540896 0.540896 0.245525 O\n0.469810 0.469810 0.710202 O\n0.859784 0.859784 0.584172 O\n0.825925 0.825925 0.354087 O\n0.212680 0.212680 0.901707 O\n0.161099 0.161099 0.654569 O\n0.780538 0.780538 0.049099 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 3.9922940239187166,
"density_atomic": 0.08120826484310872,
"volume": 160.08222839283053,
"volume_molar": 7.415674711969955,
"formula_full": "Ti4 Zn1 O8",
"formula_reduced": "Ti4ZnO8",
"formula_anonymous": "AB4C8",
"energy": -112.33372667,
"energy_per_atom": -8.641055897692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.83772666999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.354000Z",
"spacegroup": 8
}
]
}