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=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=106",
"results": [
{
"id": "mp-1037391",
"created_at": "2022-09-04T14:46:14.379843Z",
"structure_string": "Mg30 Cd1 Fe1 O32\n1.0\n8.576925 0.000000 0.000000\n0.000000 8.576925 0.000000\n0.000000 0.000000 8.562230\nMg Cd Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253389 0.000000 0.247914 Mg\n0.253389 0.000000 0.752086 Mg\n0.746611 0.000000 0.247914 Mg\n0.746611 0.000000 0.752086 Mg\n0.249979 0.500000 0.249764 Mg\n0.249979 0.500000 0.750236 Mg\n0.750021 0.500000 0.249764 Mg\n0.750021 0.500000 0.750236 Mg\n0.000000 0.253389 0.247914 Mg\n0.000000 0.253389 0.752086 Mg\n0.500000 0.249979 0.249764 Mg\n0.500000 0.249979 0.750236 Mg\n0.000000 0.746611 0.247914 Mg\n0.000000 0.746611 0.752086 Mg\n0.500000 0.750021 0.249764 Mg\n0.500000 0.750021 0.750236 Mg\n0.249605 0.249605 0.000000 Mg\n0.252175 0.252175 0.500000 Mg\n0.750395 0.249605 0.000000 Mg\n0.747825 0.252175 0.500000 Mg\n0.249605 0.750395 0.000000 Mg\n0.252175 0.747825 0.500000 Mg\n0.750395 0.750395 0.000000 Mg\n0.747825 0.747825 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Fe\n0.000000 0.257589 0.000000 O\n0.000000 0.263400 0.500000 O\n0.500000 0.250819 0.000000 O\n0.500000 0.251712 0.500000 O\n0.000000 0.742411 0.000000 O\n0.000000 0.736600 0.500000 O\n0.500000 0.749181 0.000000 O\n0.500000 0.748288 0.500000 O\n0.249145 0.249145 0.250496 O\n0.249145 0.249145 0.749504 O\n0.750855 0.249145 0.250496 O\n0.750855 0.249145 0.749504 O\n0.249145 0.750855 0.250496 O\n0.249145 0.750855 0.749504 O\n0.750855 0.750855 0.250496 O\n0.750855 0.750855 0.749504 O\n0.000000 0.000000 0.237415 O\n0.000000 0.000000 0.762585 O\n0.500000 0.000000 0.249041 O\n0.500000 0.000000 0.750959 O\n0.000000 0.500000 0.249041 O\n0.000000 0.500000 0.750959 O\n0.500000 0.500000 0.250009 O\n0.500000 0.500000 0.749991 O\n0.257589 0.000000 0.000000 O\n0.263400 0.000000 0.500000 O\n0.742411 0.000000 0.000000 O\n0.736600 0.000000 0.500000 O\n0.250819 0.500000 0.000000 O\n0.251712 0.500000 0.500000 O\n0.749181 0.500000 0.000000 O\n0.748288 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-Mg-O",
"density": 3.715601953090715,
"density_atomic": 0.10160845770316944,
"volume": 629.8688263428259,
"volume_molar": 5.926810519644521,
"formula_full": "Mg30 Cd1 Fe1 O32",
"formula_reduced": "Mg30CdFeO32",
"formula_anonymous": "ABC30D32",
"energy": -403.75171362,
"energy_per_atom": -6.3086205253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.51171362,
"band_gap": 2.9573,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.203000Z",
"spacegroup": 123
},
{
"id": "mp-581941",
"created_at": "2022-09-04T14:46:14.381734Z",
"structure_string": "Sm8 I16\n1.0\n7.400346 0.000000 0.000000\n0.000000 8.247399 0.000000\n0.000000 0.000000 14.130884\nSm I\n8 16\ndirect\n0.674972 0.549754 0.094379 Sm\n0.174972 0.950246 0.094379 Sm\n0.674972 0.049754 0.405621 Sm\n0.825028 0.549754 0.594379 Sm\n0.825028 0.049754 0.905621 Sm\n0.325028 0.450246 0.905621 Sm\n0.325028 0.950246 0.594379 Sm\n0.174972 0.450246 0.405621 Sm\n0.195186 0.615860 0.704822 I\n0.695186 0.884140 0.704822 I\n0.804814 0.384140 0.295178 I\n0.804814 0.884140 0.204822 I\n0.304814 0.615860 0.204822 I\n0.982225 0.706720 0.953836 I\n0.982225 0.206720 0.546164 I\n0.017775 0.793280 0.453836 I\n0.195186 0.115860 0.795178 I\n0.517775 0.206720 0.046164 I\n0.695186 0.384140 0.795178 I\n0.517775 0.706720 0.453836 I\n0.304814 0.115860 0.295178 I\n0.482225 0.793280 0.953836 I\n0.017775 0.293280 0.046164 I\n0.482225 0.293280 0.546164 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sm",
"I"
],
"chemical_system": "I-Sm",
"density": 6.225348337826211,
"density_atomic": 0.027827415919227137,
"volume": 862.4588093146438,
"volume_molar": 21.641034789144936,
"formula_full": "Sm8 I16",
"formula_reduced": "SmI2",
"formula_anonymous": "AB2",
"energy": -95.26529057,
"energy_per_atom": -3.9693871070833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.20129057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.274000Z",
"spacegroup": 61
},
{
"id": "mp-1519351",
"created_at": "2022-09-04T14:46:14.398566Z",
"structure_string": "Na1 Sm1 Hf4 O12\n1.0\n0.000000 -4.028481 -4.010386\n0.000000 -4.028481 4.010386\n-8.213239 0.000000 0.000000\nNa Sm Hf O\n1 1 4 12\ndirect\n0.487715 0.512285 0.000000 Na\n0.018919 0.981081 0.500000 Sm\n0.509585 0.006793 0.239782 Hf\n0.509585 0.006793 0.760218 Hf\n0.993207 0.490415 0.760218 Hf\n0.993207 0.490415 0.239782 Hf\n0.207486 0.204905 0.283569 O\n0.795095 0.792514 0.283569 O\n0.795095 0.792514 0.716431 O\n0.207486 0.204905 0.716431 O\n0.253677 0.746323 0.306323 O\n0.697610 0.302390 0.205638 O\n0.697610 0.302390 0.794362 O\n0.253677 0.746323 0.693677 O\n0.483942 0.933010 0.000000 O\n0.572683 0.039372 0.500000 O\n0.066990 0.516058 0.000000 O\n0.960628 0.427317 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Hf",
"O"
],
"chemical_system": "Hf-Na-O-Sm",
"density": 6.753367085108194,
"density_atomic": 0.06782667905347789,
"volume": 265.38229869411583,
"volume_molar": 8.878719766379609,
"formula_full": "Na1 Sm1 Hf4 O12",
"formula_reduced": "NaSmHf4O12",
"formula_anonymous": "ABC4D12",
"energy": -162.88756213,
"energy_per_atom": -9.049309007222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.64356213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.270000Z",
"spacegroup": 38
},
{
"id": "mp-555740",
"created_at": "2022-09-04T14:46:14.399662Z",
"structure_string": "Si8 O16\n1.0\n-4.292783 4.292783 4.292783\n4.292783 -4.292783 4.292783\n4.292783 4.292783 -4.292783\nSi O\n8 16\ndirect\n0.715308 0.500000 0.000000 Si\n0.500000 0.000000 0.284692 Si\n0.284692 0.500000 0.000000 Si\n0.500000 0.000000 0.715308 Si\n0.000000 0.715308 0.500000 Si\n0.215308 0.215308 0.215308 Si\n0.000000 0.284692 0.500000 Si\n0.784692 0.784692 0.784692 Si\n0.675325 0.250000 0.925325 O\n0.250000 0.925325 0.675325 O\n0.824675 0.750000 0.574675 O\n0.250000 0.425325 0.175325 O\n0.425325 0.175325 0.250000 O\n0.500000 0.500000 0.000000 O\n0.750000 0.574675 0.824675 O\n0.074675 0.324675 0.750000 O\n0.324675 0.750000 0.074675 O\n0.175325 0.250000 0.425325 O\n0.574675 0.824675 0.750000 O\n0.500000 0.000000 0.500000 O\n0.750000 0.074675 0.324675 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.925325 0.675325 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.5224542178702607,
"density_atomic": 0.07584630776718689,
"volume": 316.42937812700006,
"volume_molar": 7.939926065333582,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.20934171,
"energy_per_atom": -8.342055904583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.21734171,
"band_gap": 5.5865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.580000Z",
"spacegroup": 206
},
{
"id": "mp-20862",
"created_at": "2022-09-04T14:46:14.402445Z",
"structure_string": "Co2 Se4\n1.0\n3.642936 0.000000 0.000000\n0.000000 4.895853 0.000000\n0.000000 0.000000 5.821293\nCo Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.218103 0.369086 Se\n0.000000 0.781897 0.630914 Se\n0.500000 0.718103 0.130914 Se\n0.500000 0.281897 0.869086 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"Se"
],
"chemical_system": "Co-Se",
"density": 6.9365823800901465,
"density_atomic": 0.05778989168318397,
"volume": 103.82438563638827,
"volume_molar": 10.42075107704754,
"formula_full": "Co2 Se4",
"formula_reduced": "CoSe2",
"formula_anonymous": "AB2",
"energy": -31.873507340000003,
"energy_per_atom": -5.312251223333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.985507340000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.12594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.915000Z",
"spacegroup": 58
},
{
"id": "mp-540658",
"created_at": "2022-09-04T14:46:14.455397Z",
"structure_string": "Na6 Fe10 O18\n1.0\n6.145033 6.824281 0.000000\n-6.145033 6.824281 0.000000\n0.000000 0.058156 5.412083\nNa Fe O\n6 10 18\ndirect\n0.681246 0.837219 0.263969 Na\n0.162781 0.318754 0.236031 Na\n0.318754 0.162781 0.736031 Na\n0.837219 0.681246 0.763969 Na\n0.408841 0.591159 0.250000 Na\n0.591159 0.408841 0.750000 Na\n0.565338 0.202728 0.284996 Fe\n0.797272 0.434662 0.215004 Fe\n0.434662 0.797272 0.715004 Fe\n0.202728 0.565338 0.784996 Fe\n0.300153 0.979586 0.217880 Fe\n0.020414 0.699847 0.282120 Fe\n0.699847 0.020414 0.782120 Fe\n0.979586 0.300153 0.717880 Fe\n0.936106 0.063894 0.250000 Fe\n0.063894 0.936106 0.750000 Fe\n0.723108 0.085057 0.119372 O\n0.914943 0.276892 0.380628 O\n0.276892 0.914943 0.880628 O\n0.085057 0.723108 0.619372 O\n0.432526 0.834682 0.367741 O\n0.165318 0.567474 0.132259 O\n0.567474 0.165318 0.632259 O\n0.834682 0.432526 0.867741 O\n0.377982 0.163881 0.174871 O\n0.836119 0.622018 0.325129 O\n0.622018 0.836119 0.825129 O\n0.163881 0.377982 0.674871 O\n0.133975 0.029481 0.429132 O\n0.970519 0.866025 0.070868 O\n0.866025 0.970519 0.570868 O\n0.029481 0.133975 0.929132 O\n0.595291 0.404709 0.250000 O\n0.404709 0.595291 0.750000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.601101400129514,
"density_atomic": 0.07490371402918143,
"volume": 453.916076668162,
"volume_molar": 8.039842667419483,
"formula_full": "Na6 Fe10 O18",
"formula_reduced": "Na3Fe5O9",
"formula_anonymous": "A3B5C9",
"energy": -241.74766708,
"energy_per_atom": -7.110225502352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.82166708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.528000Z",
"spacegroup": 15
},
{
"id": "mp-644424",
"created_at": "2022-09-04T14:46:14.484898Z",
"structure_string": "Sr2 Co1 O3\n1.0\n2.515062 2.480849 0.000000\n-2.515062 2.480849 0.000000\n0.000000 1.055643 10.853887\nSr Co O\n2 1 3\ndirect\n0.455802 0.455802 0.708269 Sr\n0.544198 0.544198 0.291731 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.959704 0.959704 0.689922 O\n0.040296 0.040296 0.310078 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 3.459375971314559,
"density_atomic": 0.0442982869646671,
"volume": 135.44541812160094,
"volume_molar": 13.594522887088928,
"formula_full": "Sr2 Co1 O3",
"formula_reduced": "Sr2CoO3",
"formula_anonymous": "AB2C3",
"energy": -38.76146198,
"energy_per_atom": -6.460243663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.06246198,
"band_gap": 0.6313000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.220000Z",
"spacegroup": 12
},
{
"id": "mp-4472",
"created_at": "2022-09-04T14:46:14.613415Z",
"structure_string": "B2 Mo4 C2\n1.0\n1.557690 -8.770299 0.000000\n1.557690 8.770299 0.000000\n0.000000 0.000000 3.076998\nB Mo C\n2 4 2\ndirect\n0.527947 0.472053 0.750000 B\n0.472053 0.527947 0.250000 B\n0.314540 0.685461 0.250000 Mo\n0.685461 0.314539 0.750000 Mo\n0.071888 0.928112 0.250000 Mo\n0.928112 0.071888 0.750000 Mo\n0.808778 0.191222 0.750000 C\n0.191222 0.808778 0.250000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"B",
"Mo",
"C"
],
"chemical_system": "B-C-Mo",
"density": 8.481290426631558,
"density_atomic": 0.09515625594630374,
"volume": 84.07224433582554,
"volume_molar": 6.328686117493176,
"formula_full": "B2 Mo4 C2",
"formula_reduced": "BMo2C",
"formula_anonymous": "ABC2",
"energy": -77.15853903,
"energy_per_atom": -9.64481737875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.15853903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.711000Z",
"spacegroup": 63
},
{
"id": "mp-5126",
"created_at": "2022-09-04T14:46:11.791179Z",
"structure_string": "Zn4 S4 O16\n1.0\n4.845778 0.000000 0.000000\n0.000000 6.834788 0.000000\n0.000000 0.000000 8.699361\nZn S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.967619 0.750000 0.677692 S\n0.467619 0.250000 0.822308 S\n0.032381 0.250000 0.322308 S\n0.532381 0.750000 0.177692 S\n0.169711 0.430939 0.374582 O\n0.669711 0.569061 0.125418 O\n0.830289 0.930939 0.625418 O\n0.330289 0.069061 0.874582 O\n0.830289 0.569061 0.625418 O\n0.330289 0.430939 0.874582 O\n0.169711 0.069061 0.374582 O\n0.669711 0.930939 0.125418 O\n0.239764 0.750000 0.124207 O\n0.739764 0.250000 0.375793 O\n0.760236 0.250000 0.875793 O\n0.260236 0.750000 0.624207 O\n0.546180 0.750000 0.352145 O\n0.046180 0.250000 0.147855 O\n0.453820 0.250000 0.647855 O\n0.953820 0.750000 0.852145 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 3.7224538487079144,
"density_atomic": 0.083298144282721,
"volume": 288.12166473411406,
"volume_molar": 7.2296217543098455,
"formula_full": "Zn4 S4 O16",
"formula_reduced": "ZnSO4",
"formula_anonymous": "ABC4",
"energy": -145.47017259,
"energy_per_atom": -6.06125719125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.47817259,
"band_gap": 3.8233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.756000Z",
"spacegroup": 62
},
{
"id": "mp-23700",
"created_at": "2022-09-04T14:46:14.399115Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.221040 0.000000 0.000000\n0.000000 8.186826 0.000000\n0.000000 0.000000 8.474978\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.259728 0.042210 Rb\n0.250000 0.740272 0.957790 Rb\n0.750000 0.759728 0.457790 Rb\n0.250000 0.240272 0.542210 Rb\n0.561099 0.968275 0.740345 H\n0.061099 0.031725 0.259655 H\n0.938901 0.468275 0.759655 H\n0.438901 0.531725 0.240345 H\n0.438901 0.031725 0.259655 H\n0.938901 0.968275 0.740345 H\n0.061099 0.531725 0.240345 H\n0.561099 0.468275 0.759655 H\n0.750000 0.504781 0.697619 O\n0.250000 0.495219 0.302381 O\n0.750000 0.004781 0.802381 O\n0.250000 0.995219 0.197619 O\n0.750000 0.098129 0.352760 F\n0.250000 0.901871 0.647240 F\n0.750000 0.598129 0.147240 F\n0.250000 0.401871 0.852760 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.7778316272611727,
"density_atomic": 0.06828988609409513,
"volume": 292.8691369091236,
"volume_molar": 8.818495833632268,
"formula_full": "Rb4 H8 O4 F4",
"formula_reduced": "RbH2OF",
"formula_anonymous": "ABCD2",
"energy": -97.0592731,
"energy_per_atom": -4.852963655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.4632731,
"band_gap": 5.3401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.795000Z",
"spacegroup": 62
},
{
"id": "mp-731452",
"created_at": "2022-09-04T14:46:14.402560Z",
"structure_string": "Li6 Ti8 Ni1 P8 O40\n1.0\n6.453411 0.000000 0.000000\n-0.059225 10.435012 0.000000\n-0.032175 -0.175208 10.450858\nLi Ti Ni P O\n6 8 1 8 40\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.763644 0.281861 0.943631 Ti\n0.749369 0.779011 0.440658 Ti\n0.748934 0.559462 0.720764 Ti\n0.749598 0.059028 0.221174 Ti\n0.250631 0.220989 0.559342 Ti\n0.236356 0.718139 0.056369 Ti\n0.250402 0.940972 0.778826 Ti\n0.251066 0.440538 0.279236 Ti\n0.500000 0.500000 0.000000 Ni\n0.751128 0.250329 0.623880 P\n0.748874 0.750121 0.122205 P\n0.750031 0.878476 0.749815 P\n0.746294 0.378597 0.251848 P\n0.251126 0.249879 0.877795 P\n0.248872 0.749671 0.376120 P\n0.253706 0.621403 0.748152 P\n0.249969 0.121524 0.250185 P\n0.943435 0.188010 0.561052 O\n0.942506 0.690545 0.060582 O\n0.943474 0.941630 0.812155 O\n0.944458 0.442833 0.306963 O\n0.752478 0.397464 0.601157 O\n0.746214 0.897403 0.101312 O\n0.751326 0.636179 0.522993 O\n0.752917 0.137310 0.023338 O\n0.749109 0.733747 0.779405 O\n0.750997 0.222154 0.768300 O\n0.752832 0.233805 0.280772 O\n0.746605 0.719067 0.266172 O\n0.721724 0.479194 0.864077 O\n0.750369 0.977624 0.364398 O\n0.750329 0.899561 0.602854 O\n0.728585 0.399275 0.105193 O\n0.557160 0.188244 0.560570 O\n0.557635 0.688429 0.055755 O\n0.557198 0.940874 0.811523 O\n0.558210 0.439602 0.319349 O\n0.441790 0.560398 0.680651 O\n0.442802 0.059126 0.188477 O\n0.442365 0.311571 0.944245 O\n0.442840 0.811756 0.439430 O\n0.247083 0.862690 0.976662 O\n0.253786 0.102597 0.898688 O\n0.248674 0.363821 0.477007 O\n0.247168 0.766195 0.719228 O\n0.247522 0.602536 0.398843 O\n0.250891 0.266253 0.220595 O\n0.271415 0.600725 0.894807 O\n0.249671 0.100439 0.397146 O\n0.253395 0.280933 0.733828 O\n0.249631 0.022376 0.635602 O\n0.249003 0.777846 0.231700 O\n0.278276 0.520806 0.135923 O\n0.055542 0.557167 0.693037 O\n0.056526 0.058370 0.187845 O\n0.057494 0.309455 0.939418 O\n0.056565 0.811990 0.438948 O\n",
"nsites": 63,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Ti",
"density": 3.234934354874164,
"density_atomic": 0.0895171660502456,
"volume": 703.7756307504013,
"volume_molar": 6.727358590216987,
"formula_full": "Li6 Ti8 Ni1 P8 O40",
"formula_reduced": "Li6Ti8Ni(PO5)8",
"formula_anonymous": "AB6C8D8E40",
"energy": -510.91071246,
"energy_per_atom": -8.109693848571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.88971246,
"band_gap": 2.6041,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.999000Z",
"spacegroup": 2
},
{
"id": "mp-706053",
"created_at": "2022-09-04T14:46:16.607736Z",
"structure_string": "H64 N16 O16 F16\n1.0\n6.541875 0.000000 0.000000\n0.000000 9.920678 0.000000\n0.000000 0.000000 13.631798\nH N O F\n64 16 16 16\ndirect\n0.202660 0.414810 0.686106 H\n0.702660 0.585190 0.813894 H\n0.797340 0.085190 0.186106 H\n0.297340 0.914810 0.313894 H\n0.797340 0.585190 0.313894 H\n0.297340 0.414810 0.186106 H\n0.202660 0.914810 0.813894 H\n0.702660 0.085190 0.686106 H\n0.981220 0.509520 0.659313 H\n0.481220 0.490480 0.840687 H\n0.018780 0.990480 0.159313 H\n0.518780 0.009520 0.340687 H\n0.018780 0.490480 0.340687 H\n0.518780 0.509520 0.159313 H\n0.981220 0.009520 0.840687 H\n0.481220 0.990480 0.659313 H\n0.102114 0.526788 0.768700 H\n0.602114 0.473212 0.731300 H\n0.897886 0.973212 0.268700 H\n0.397886 0.026788 0.231300 H\n0.897886 0.473212 0.231300 H\n0.397886 0.526788 0.268700 H\n0.102114 0.026788 0.731300 H\n0.602114 0.973212 0.768700 H\n0.934034 0.279953 0.710315 H\n0.434034 0.720047 0.789685 H\n0.065966 0.220047 0.210315 H\n0.565966 0.779953 0.289685 H\n0.065966 0.720047 0.289685 H\n0.565966 0.279953 0.210315 H\n0.934034 0.779953 0.789685 H\n0.434034 0.220047 0.710315 H\n0.035962 0.179344 0.542531 H\n0.535962 0.820656 0.957469 H\n0.964038 0.320656 0.042531 H\n0.464038 0.679344 0.457469 H\n0.964038 0.820656 0.457469 H\n0.464038 0.179344 0.042531 H\n0.035962 0.679344 0.957469 H\n0.535962 0.320656 0.542531 H\n0.123841 0.283706 0.448563 H\n0.623841 0.716294 0.051437 H\n0.876159 0.216294 0.948563 H\n0.376159 0.783706 0.551437 H\n0.876159 0.716294 0.551437 H\n0.376159 0.283706 0.948563 H\n0.123841 0.783706 0.051437 H\n0.623841 0.216294 0.448563 H\n0.992750 0.139933 0.422391 H\n0.492750 0.860067 0.077609 H\n0.007250 0.360067 0.922391 H\n0.507250 0.639933 0.577609 H\n0.007250 0.860067 0.577609 H\n0.507250 0.139933 0.922391 H\n0.992750 0.639933 0.077609 H\n0.492750 0.360067 0.422391 H\n0.281236 0.039628 0.516029 H\n0.781236 0.960372 0.983971 H\n0.718764 0.460372 0.016029 H\n0.218764 0.539628 0.483971 H\n0.718764 0.960372 0.483971 H\n0.218764 0.039628 0.016029 H\n0.281236 0.539628 0.983971 H\n0.781236 0.460372 0.516029 H\n0.066959 0.458741 0.713441 N\n0.566959 0.541259 0.786559 N\n0.933041 0.041259 0.213441 N\n0.433041 0.958741 0.286559 N\n0.933041 0.541259 0.286559 N\n0.433041 0.458741 0.213441 N\n0.066959 0.958741 0.786559 N\n0.566959 0.041259 0.713441 N\n0.096667 0.183522 0.470631 N\n0.596667 0.816478 0.029369 N\n0.903333 0.316478 0.970631 N\n0.403333 0.683522 0.529369 N\n0.903333 0.816478 0.529369 N\n0.403333 0.183522 0.970631 N\n0.096667 0.683522 0.029369 N\n0.596667 0.316478 0.470631 N\n0.938940 0.361072 0.758359 O\n0.438940 0.638928 0.741641 O\n0.061060 0.138928 0.258359 O\n0.561060 0.861072 0.241641 O\n0.061060 0.638928 0.241641 O\n0.561060 0.361072 0.258359 O\n0.938940 0.861072 0.741641 O\n0.438940 0.138928 0.758359 O\n0.287946 0.116511 0.464930 O\n0.787946 0.883489 0.035070 O\n0.712054 0.383489 0.964930 O\n0.212054 0.616511 0.535070 O\n0.712054 0.883489 0.535070 O\n0.212054 0.116511 0.964930 O\n0.287946 0.616511 0.035070 O\n0.787946 0.383489 0.464930 O\n0.921791 0.160800 0.649746 F\n0.421791 0.839200 0.850254 F\n0.078209 0.339200 0.149746 F\n0.578209 0.660800 0.350254 F\n0.078209 0.839200 0.350254 F\n0.578209 0.160800 0.149746 F\n0.921791 0.660800 0.850254 F\n0.421791 0.339200 0.649746 F\n0.282922 0.933918 0.590144 F\n0.782922 0.066082 0.909856 F\n0.717078 0.566082 0.090144 F\n0.217078 0.433918 0.409856 F\n0.717078 0.066082 0.409856 F\n0.217078 0.933918 0.090144 F\n0.282922 0.433918 0.909856 F\n0.782922 0.566082 0.590144 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O",
"density": 1.5927413680123301,
"density_atomic": 0.12659637945668714,
"volume": 884.7014462867711,
"volume_molar": 4.756961285816532,
"formula_full": "H64 N16 O16 F16",
"formula_reduced": "H4NOF",
"formula_anonymous": "ABCD4",
"energy": -571.31883513,
"energy_per_atom": -5.101061027946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.15883513,
"band_gap": 5.7965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.401000Z",
"spacegroup": 61
}
]
}