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=10272",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10270",
"results": [
{
"id": "mp-1213990",
"created_at": "2022-09-04T14:42:46.467902Z",
"structure_string": "Ce11 Ni4 Ge6\n1.0\n2.115616 8.915560 0.000000\n-2.115616 8.915560 0.000000\n0.000000 4.072113 13.070156\nCe Ni Ge\n11 4 6\ndirect\n0.903585 0.903585 0.283003 Ce\n0.096415 0.096415 0.716997 Ce\n0.550075 0.550075 0.372096 Ce\n0.449925 0.449925 0.627904 Ce\n0.783783 0.783783 0.599781 Ce\n0.216217 0.216217 0.400219 Ce\n0.857558 0.857558 0.848629 Ce\n0.142442 0.142442 0.151371 Ce\n0.341615 0.341615 0.092740 Ce\n0.658385 0.658385 0.907260 Ce\n0.000000 0.000000 0.000000 Ce\n0.940001 0.940001 0.475139 Ni\n0.059999 0.059999 0.524861 Ni\n0.752232 0.752232 0.049321 Ni\n0.247768 0.247768 0.950679 Ni\n0.737227 0.737227 0.236347 Ge\n0.262773 0.262773 0.763653 Ge\n0.629049 0.629049 0.549068 Ge\n0.370951 0.370951 0.450932 Ge\n0.514339 0.514339 0.151218 Ge\n0.485661 0.485661 0.848782 Ge\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Ge"
],
"chemical_system": "Ce-Ge-Ni",
"density": 7.449314454712183,
"density_atomic": 0.042591512016374115,
"volume": 493.0559871160865,
"volume_molar": 14.139297890351521,
"formula_full": "Ce11 Ni4 Ge6",
"formula_reduced": "Ce11(Ni2Ge3)2",
"formula_anonymous": "A4B6C11",
"energy": -128.78639311,
"energy_per_atom": -6.132685386190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.78639311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8642055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.211000Z",
"spacegroup": 12
},
{
"id": "mp-1215962",
"created_at": "2022-09-04T14:42:46.481629Z",
"structure_string": "Yb1 In7 Cu5\n1.0\n-2.806034 4.710822 4.762599\n2.806034 -4.710822 4.762599\n2.806034 4.710822 -4.762599\nYb In Cu\n1 7 5\ndirect\n0.002779 0.002779 0.000000 Yb\n0.658948 0.658948 0.000000 In\n0.331963 0.331963 0.000000 In\n0.328040 0.987498 0.340542 In\n0.646955 0.987498 0.659458 In\n0.773277 0.273277 0.500000 In\n0.810529 0.512214 0.298316 In\n0.213898 0.512214 0.701684 In\n0.494375 0.496970 0.487762 Cu\n0.494375 0.006613 0.997404 Cu\n0.009208 0.496970 0.002596 Cu\n0.009208 0.006613 0.512238 Cu\n0.226444 0.726444 0.500000 Cu\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Yb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Yb",
"density": 8.536034838965808,
"density_atomic": 0.05162377045225688,
"volume": 251.82197824978257,
"volume_molar": 11.665441534475761,
"formula_full": "Yb1 In7 Cu5",
"formula_reduced": "YbIn7Cu5",
"formula_anonymous": "AB5C7",
"energy": -42.28711749,
"energy_per_atom": -3.2528551915384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.28711749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.931000Z",
"spacegroup": 44
},
{
"id": "mp-690546",
"created_at": "2022-09-04T14:42:46.485116Z",
"structure_string": "Ti6 Ni6 O18\n1.0\n5.057438 0.000000 0.000000\n-2.509084 4.890790 0.000000\n-0.034551 -0.810552 12.568538\nTi Ni O\n6 6 18\ndirect\n0.477057 0.937088 0.891971 Ti\n0.525005 0.045829 0.617362 Ti\n0.854060 0.712650 0.284485 Ti\n0.139349 0.282487 0.718089 Ti\n0.473038 0.948698 0.380518 Ti\n0.823979 0.603240 0.049328 Ti\n0.190863 0.387338 0.951210 Ni\n0.797188 0.597805 0.550257 Ni\n0.861408 0.727022 0.781939 Ni\n0.131341 0.267301 0.215388 Ni\n0.199444 0.397512 0.450871 Ni\n0.535083 0.061773 0.117592 Ni\n0.871895 0.089629 0.849644 O\n0.317758 0.000107 0.750704 O\n0.463261 0.215146 0.975505 O\n0.879229 0.422968 0.684667 O\n0.026056 0.672919 0.920712 O\n0.248047 0.778887 0.522945 O\n0.414996 0.551590 0.810252 O\n0.641294 0.668060 0.410599 O\n0.788474 0.906125 0.647326 O\n0.210156 0.089621 0.351204 O\n0.352650 0.323854 0.592760 O\n0.576725 0.449467 0.187647 O\n0.747638 0.215905 0.480758 O\n0.962032 0.338623 0.083971 O\n0.122213 0.576664 0.317422 O\n0.548627 0.758544 0.013974 O\n0.690033 0.995970 0.257832 O\n0.082699 0.880377 0.145169 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"O"
],
"chemical_system": "Ni-O-Ti",
"density": 4.953351843312454,
"density_atomic": 0.09649991021056609,
"volume": 310.8811182781308,
"volume_molar": 6.240566179657042,
"formula_full": "Ti6 Ni6 O18",
"formula_reduced": "TiNiO3",
"formula_anonymous": "ABC3",
"energy": -248.46636932,
"energy_per_atom": -8.282212310666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.85436932,
"band_gap": 1.8142,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.784000Z",
"spacegroup": 1
},
{
"id": "mp-1103427",
"created_at": "2022-09-04T14:42:46.497316Z",
"structure_string": "Pd4 N8\n1.0\n5.136572 0.000000 0.000000\n0.000000 5.136572 0.000000\n0.000000 0.000000 5.136572\nPd N\n4 8\ndirect\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.068193 0.931807 0.431807 N\n0.931807 0.431807 0.068193 N\n0.431807 0.068193 0.931807 N\n0.568193 0.568193 0.568193 N\n0.931807 0.068193 0.568193 N\n0.068193 0.568193 0.931807 N\n0.568193 0.931807 0.068193 N\n0.431807 0.431807 0.431807 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 6.588645351132113,
"density_atomic": 0.0885444013227717,
"volume": 135.52522599657422,
"volume_molar": 6.80126656235151,
"formula_full": "Pd4 N8",
"formula_reduced": "PdN2",
"formula_anonymous": "AB2",
"energy": -84.56632447000001,
"energy_per_atom": -7.047193705833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.67832447,
"band_gap": 0.6002000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.098000Z",
"spacegroup": 205
},
{
"id": "mp-1191885",
"created_at": "2022-09-04T14:42:46.499813Z",
"structure_string": "Mg1 Ti7 H16\n1.0\n0.000000 4.443757 4.443757\n4.443757 0.000000 4.443757\n4.443757 4.443757 0.000000\nMg Ti H\n1 7 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.871963 0.871963 0.384112 H\n0.871963 0.384112 0.871963 H\n0.384112 0.871963 0.871963 H\n0.871963 0.871963 0.871963 H\n0.128037 0.128037 0.615888 H\n0.128037 0.615888 0.128037 H\n0.615888 0.128037 0.128037 H\n0.128037 0.128037 0.128037 H\n0.624506 0.624506 0.126483 H\n0.624506 0.126483 0.624506 H\n0.126483 0.624506 0.624506 H\n0.624506 0.624506 0.624506 H\n0.375494 0.375494 0.873517 H\n0.375494 0.873517 0.375494 H\n0.873517 0.375494 0.375494 H\n0.375494 0.375494 0.375494 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"H"
],
"chemical_system": "H-Mg-Ti",
"density": 3.552870184161288,
"density_atomic": 0.13675094604320898,
"volume": 175.5015281021658,
"volume_molar": 4.403728774276408,
"formula_full": "Mg1 Ti7 H16",
"formula_reduced": "MgTi7H16",
"formula_anonymous": "AB7C16",
"energy": -124.37623993,
"energy_per_atom": -5.182343330416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.51223993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.116000Z",
"spacegroup": 225
},
{
"id": "mp-1197249",
"created_at": "2022-09-04T14:42:46.464837Z",
"structure_string": "Ho4 Fe10 Co24\n1.0\n0.000000 0.000000 -8.119414\n-4.177879 -7.231397 0.000000\n-4.177879 7.231397 0.000000\nHo Fe Co\n4 10 24\ndirect\n0.750000 0.999989 0.000011 Ho\n0.250000 0.000011 0.999989 Ho\n0.250000 0.666647 0.333353 Ho\n0.750000 0.333353 0.666647 Ho\n0.606258 0.666781 0.333219 Fe\n0.393742 0.333219 0.666781 Fe\n0.106258 0.333219 0.666781 Fe\n0.893742 0.666781 0.333219 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.673282 0.045768 Co\n0.750000 0.372492 0.326672 Co\n0.750000 0.954242 0.627481 Co\n0.750000 0.372519 0.045758 Co\n0.750000 0.954232 0.326718 Co\n0.750000 0.673328 0.627508 Co\n0.250000 0.326718 0.954232 Co\n0.250000 0.627508 0.673328 Co\n0.250000 0.045758 0.372519 Co\n0.250000 0.627481 0.954242 Co\n0.250000 0.045768 0.673282 Co\n0.250000 0.326672 0.372492 Co\n0.482456 0.836056 0.672083 Co\n0.482606 0.836159 0.163841 Co\n0.482456 0.327917 0.163944 Co\n0.517544 0.163944 0.327917 Co\n0.517394 0.163841 0.836159 Co\n0.517544 0.672083 0.836056 Co\n0.982456 0.163944 0.327917 Co\n0.982606 0.163841 0.836159 Co\n0.982456 0.672083 0.836056 Co\n0.017544 0.836056 0.672083 Co\n0.017394 0.836159 0.163841 Co\n0.017544 0.327917 0.163944 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ho",
"density": 8.910374229680974,
"density_atomic": 0.07745524861779604,
"volume": 490.6058747227255,
"volume_molar": 7.774993777008366,
"formula_full": "Ho4 Fe10 Co24",
"formula_reduced": "Ho2Fe5Co12",
"formula_anonymous": "A2B5C12",
"energy": -277.66404709,
"energy_per_atom": -7.306948607631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.66404709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.5253248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.001000Z",
"spacegroup": 194
},
{
"id": "mp-1110738",
"created_at": "2022-09-04T14:42:46.478289Z",
"structure_string": "Rb2 Na1 Ta1 I6\n1.0\n0.000000 5.982712 5.982712\n5.982712 0.000000 5.982712\n5.982712 5.982712 0.000000\nRb Na Ta I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.762583 0.237417 0.237417 I\n0.237417 0.237417 0.762583 I\n0.237417 0.762583 0.762583 I\n0.237417 0.762583 0.237417 I\n0.762583 0.237417 0.762583 I\n0.762583 0.762583 0.237417 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Ta",
"I"
],
"chemical_system": "I-Na-Rb-Ta",
"density": 4.405729651432898,
"density_atomic": 0.023349399368966926,
"volume": 428.27654116408394,
"volume_molar": 25.79141615096048,
"formula_full": "Rb2 Na1 Ta1 I6",
"formula_reduced": "Rb2NaTaI6",
"formula_anonymous": "ABC2D6",
"energy": -35.55230581,
"energy_per_atom": -3.555230581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27830581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.788000Z",
"spacegroup": 225
},
{
"id": "mp-1021390",
"created_at": "2022-09-04T14:42:46.488212Z",
"structure_string": "Mg12 Sn2 Mo2\n1.0\n4.956357 0.000000 0.000000\n0.000000 6.261585 0.000000\n0.000000 0.000000 10.654459\nMg Sn Mo\n12 2 2\ndirect\n0.000000 0.261064 0.085981 Mg\n0.000000 0.738936 0.085981 Mg\n0.000000 0.500000 0.833724 Mg\n0.500000 0.254763 0.918767 Mg\n0.500000 0.745237 0.918767 Mg\n0.500000 0.500000 0.665772 Mg\n0.000000 0.761064 0.585981 Mg\n0.000000 0.238936 0.585981 Mg\n0.000000 0.000000 0.333724 Mg\n0.500000 0.754763 0.418767 Mg\n0.500000 0.245237 0.418767 Mg\n0.500000 0.000000 0.165772 Mg\n0.000000 0.500000 0.324863 Sn\n0.000000 0.000000 0.824863 Sn\n0.500000 0.500000 0.166146 Mo\n0.500000 0.000000 0.666146 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"Mo"
],
"chemical_system": "Mg-Mo-Sn",
"density": 3.620612146598303,
"density_atomic": 0.048388450935898095,
"volume": 330.657412885479,
"volume_molar": 12.445409273336203,
"formula_full": "Mg12 Sn2 Mo2",
"formula_reduced": "Mg6SnMo",
"formula_anonymous": "ABC6",
"energy": -46.81562673,
"energy_per_atom": -2.925976670625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.81562673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.559000Z",
"spacegroup": 38
},
{
"id": "mp-1193889",
"created_at": "2022-09-04T14:42:46.507244Z",
"structure_string": "Ho2 Be26\n1.0\n0.000000 5.078492 5.078492\n5.078492 0.000000 5.078492\n5.078492 5.078492 0.000000\nHo Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.791208 0.562844 0.208792 Be\n0.208792 0.437156 0.791208 Be\n0.562844 0.791208 0.437156 Be\n0.437156 0.208792 0.562844 Be\n0.291208 0.937156 0.708792 Be\n0.708792 0.062844 0.291208 Be\n0.937156 0.291208 0.062844 Be\n0.062844 0.708792 0.937156 Be\n0.208792 0.791208 0.562844 Be\n0.791208 0.208792 0.437156 Be\n0.437156 0.562844 0.791208 Be\n0.562844 0.437156 0.208792 Be\n0.708792 0.291208 0.937156 Be\n0.291208 0.708792 0.062844 Be\n0.062844 0.937156 0.291208 Be\n0.937156 0.062844 0.708792 Be\n0.562844 0.208792 0.791208 Be\n0.437156 0.791208 0.208792 Be\n0.791208 0.437156 0.562844 Be\n0.208792 0.562844 0.437156 Be\n0.937156 0.708792 0.291208 Be\n0.062844 0.291208 0.708792 Be\n0.291208 0.062844 0.937156 Be\n0.708792 0.937156 0.062844 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ho",
"Be"
],
"chemical_system": "Be-Ho",
"density": 3.576271216739668,
"density_atomic": 0.10688671199957159,
"volume": 261.9595969994121,
"volume_molar": 5.634134166297619,
"formula_full": "Ho2 Be26",
"formula_reduced": "HoBe13",
"formula_anonymous": "AB13",
"energy": -111.60631836,
"energy_per_atom": -3.9859399414285717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.60631836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.657000Z",
"spacegroup": 226
},
{
"id": "mp-973824",
"created_at": "2022-09-04T14:42:46.533313Z",
"structure_string": "Li1 Hg3\n1.0\n0.000000 3.584509 3.584509\n3.584509 0.000000 3.584509\n3.584509 3.584509 0.000000\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Hg"
],
"chemical_system": "Hg-Li",
"density": 10.973400404186787,
"density_atomic": 0.04342511429738626,
"volume": 92.11259578056558,
"volume_molar": 13.867875438988701,
"formula_full": "Li1 Hg3",
"formula_reduced": "LiHg3",
"formula_anonymous": "AB3",
"energy": -3.50963883,
"energy_per_atom": -0.8774097075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.50963883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.045000Z",
"spacegroup": 225
},
{
"id": "mp-1227027",
"created_at": "2022-09-04T14:42:46.556363Z",
"structure_string": "Ce2 Si9 Ni17\n1.0\n0.000000 5.632792 5.710158\n5.422132 0.000000 5.710158\n5.422132 5.632792 0.000000\nCe Si Ni\n2 9 17\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.697900 0.059124 0.940876 Si\n0.059124 0.697900 0.302100 Si\n0.209877 0.556415 0.790123 Si\n0.556415 0.209877 0.443585 Si\n0.302100 0.940876 0.059124 Si\n0.940876 0.302100 0.697900 Si\n0.790123 0.443585 0.209877 Si\n0.443585 0.790123 0.556415 Si\n0.000000 0.000000 0.000000 Si\n0.714199 0.285801 0.059588 Ni\n0.285801 0.714199 0.940412 Ni\n0.203622 0.796378 0.434856 Ni\n0.796378 0.203622 0.565144 Ni\n0.434856 0.565144 0.203622 Ni\n0.565144 0.434856 0.796378 Ni\n0.059588 0.940412 0.714199 Ni\n0.940412 0.059588 0.285801 Ni\n0.441666 0.188116 0.811884 Ni\n0.188116 0.441666 0.558334 Ni\n0.941783 0.687922 0.058217 Ni\n0.687922 0.941783 0.312078 Ni\n0.558334 0.811884 0.188116 Ni\n0.811884 0.558334 0.441666 Ni\n0.058217 0.312078 0.941783 Ni\n0.312078 0.058217 0.687922 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 7.28773536091403,
"density_atomic": 0.08027607124286604,
"volume": 348.79634200444633,
"volume_molar": 7.5017881004424165,
"formula_full": "Ce2 Si9 Ni17",
"formula_reduced": "Ce2Si9Ni17",
"formula_anonymous": "A2B9C17",
"energy": -175.03922570999998,
"energy_per_atom": -6.251400918214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.67822571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.870000Z",
"spacegroup": 69
},
{
"id": "mp-754001",
"created_at": "2022-09-04T14:42:46.559532Z",
"structure_string": "V2 O2 F2\n1.0\n4.765546 0.046100 0.000002\n-0.465082 4.743006 -0.000002\n0.000001 -0.000001 3.083181\nV O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.299737 0.299737 0.000000 O\n0.700263 0.700263 0.000000 O\n0.195820 0.804180 0.499999 F\n0.804180 0.195820 0.500001 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.091605952281135,
"density_atomic": 0.08601498756719955,
"volume": 69.75528532527515,
"volume_molar": 7.00126911637949,
"formula_full": "V2 O2 F2",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -48.62520475,
"energy_per_atom": -8.104200791666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.92720475,
"band_gap": 0.5768,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.141000Z",
"spacegroup": 65
}
]
}