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=total_magnetization&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=62",
"results": [
{
"id": "mp-1233353",
"created_at": "2022-09-04T14:46:03.067382Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.827056 -0.423035 0.000000\n-5.762848 10.042777 0.000000\n0.000000 0.000000 7.840016\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.654849 0.330755 0.497167 Ba\n0.373396 0.676388 0.499515 Ba\n0.010895 0.284593 0.250000 Ba\n0.373396 0.676388 0.000485 Ba\n0.745928 0.729756 0.250000 Ba\n0.246131 0.991806 0.250000 Ba\n0.767909 0.102045 0.750000 Ba\n0.029246 0.736681 0.750000 Ba\n0.654849 0.330755 0.002833 Ba\n0.253522 0.261759 0.750000 Ba\n0.769482 0.828247 0.750000 Mg\n0.981645 0.599562 0.250000 As\n0.590039 0.575625 0.750000 As\n0.394886 0.965919 0.750000 As\n0.389781 0.356730 0.250000 As\n0.045603 0.424520 0.750000 As\n0.629973 0.050976 0.250000 As\n0.969871 0.982148 0.963796 Cl\n0.969871 0.982148 0.536204 Cl\n0.639957 0.725528 0.941671 O\n0.327260 0.466570 0.250000 O\n0.331550 0.247576 0.422878 O\n0.405033 0.529481 0.750000 O\n0.077518 0.354022 0.575947 O\n0.542728 0.396366 0.750000 O\n0.864373 0.378946 0.750000 O\n0.158168 0.599880 0.750000 O\n0.579501 0.451657 0.250000 O\n0.743341 0.120818 0.075541 O\n0.077518 0.354022 0.924053 O\n0.877621 0.422669 0.250000 O\n0.483843 0.877666 0.750000 O\n0.929760 0.655212 0.074050 O\n0.929760 0.655212 0.425950 O\n0.534497 0.135188 0.750000 O\n0.331550 0.247576 0.077122 O\n0.743341 0.120818 0.424459 O\n0.164437 0.658508 0.250000 O\n0.282236 0.919773 0.925707 O\n0.527811 0.876677 0.250000 O\n0.282236 0.919773 0.574293 O\n0.639957 0.725528 0.558329 O\n0.524730 0.123728 0.250000 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.586913536917759,
"density_atomic": 0.051598290051956104,
"volume": 833.3609496884841,
"volume_molar": 11.671202192817043,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -283.86147040000003,
"energy_per_atom": -6.601429544186047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.1454704,
"band_gap": 1.7397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.699000Z",
"spacegroup": 6
},
{
"id": "mp-1521570",
"created_at": "2022-09-04T14:46:08.439933Z",
"structure_string": "Sr1 Zr1 Nb1 In1 O6\n1.0\n-0.000000 -4.148814 -4.148814\n4.148814 -0.000000 -4.148814\n4.148814 -4.148814 0.000000\nSr Zr Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 In\n0.756053 0.243947 0.243947 O\n0.243947 0.756053 0.756053 O\n0.756053 0.243947 0.756053 O\n0.243947 0.756053 0.243947 O\n0.756053 0.756053 0.243947 O\n0.243947 0.243947 0.756053 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Zr",
"Nb",
"In",
"O"
],
"chemical_system": "In-Nb-O-Sr-Zr",
"density": 5.6105163036916945,
"density_atomic": 0.07001613115814725,
"volume": 142.82422971090392,
"volume_molar": 8.601076152576375,
"formula_full": "Sr1 Zr1 Nb1 In1 O6",
"formula_reduced": "SrZrNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -82.71359837999998,
"energy_per_atom": -8.271359837999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.59159838,
"band_gap": 0.5707000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.700000Z",
"spacegroup": 216
},
{
"id": "mp-1516726",
"created_at": "2022-09-04T14:46:11.474244Z",
"structure_string": "Ba1 Sr1 Dy1 Bi1 O6\n1.0\n0.000000 -4.326930 -4.326930\n4.326930 0.000000 -4.326930\n4.326930 -4.326930 0.000000\nBa Sr Dy Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755525 0.244475 0.244475 O\n0.244475 0.755525 0.755525 O\n0.755525 0.244475 0.755525 O\n0.244475 0.755525 0.244475 O\n0.755525 0.755525 0.244475 O\n0.244475 0.244475 0.755525 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Dy-O-Sr",
"density": 7.096618855246513,
"density_atomic": 0.06172063652510716,
"volume": 162.0203640630331,
"volume_molar": 9.75709438374031,
"formula_full": "Ba1 Sr1 Dy1 Bi1 O6",
"formula_reduced": "BaSrDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.69960787,
"energy_per_atom": -6.969960787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.57760787,
"band_gap": 1.856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.177000Z",
"spacegroup": 216
},
{
"id": "mp-1516403",
"created_at": "2022-09-04T14:46:08.419033Z",
"structure_string": "Na1 Sr1 Sm1 W1 O6\n1.0\n0.000000 -4.228593 -4.228593\n4.228593 -0.000000 -4.228593\n4.228593 -4.228593 -0.000000\nNa Sr Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.730275 0.269725 0.269725 O\n0.269725 0.730275 0.730275 O\n0.730275 0.269725 0.730275 O\n0.269725 0.730275 0.269725 O\n0.730275 0.730275 0.269725 O\n0.269725 0.269725 0.730275 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "Na-O-Sm-Sr-W",
"density": 5.938449661286543,
"density_atomic": 0.06612753663001357,
"volume": 151.2229323761209,
"volume_molar": 9.106857849089613,
"formula_full": "Na1 Sr1 Sm1 W1 O6",
"formula_reduced": "NaSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.81433066,
"energy_per_atom": -7.881433066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.25433066,
"band_gap": 2.8736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.626000Z",
"spacegroup": 216
},
{
"id": "mp-505806",
"created_at": "2022-09-04T14:46:09.012719Z",
"structure_string": "Cs8 C8\n1.0\n5.055623 0.000000 0.000000\n0.000000 9.794420 0.000000\n0.000000 0.000000 10.491256\nCs C\n8 8\ndirect\n0.250000 0.984189 0.667451 Cs\n0.250000 0.484189 0.832549 Cs\n0.750000 0.515811 0.167451 Cs\n0.750000 0.157395 0.931156 Cs\n0.750000 0.015811 0.332549 Cs\n0.250000 0.842605 0.068844 Cs\n0.750000 0.657395 0.568844 Cs\n0.250000 0.342605 0.431156 Cs\n0.750000 0.709959 0.907378 C\n0.250000 0.790041 0.407378 C\n0.250000 0.677568 0.346956 C\n0.750000 0.322432 0.653044 C\n0.250000 0.177568 0.153044 C\n0.750000 0.822432 0.846956 C\n0.250000 0.290041 0.092622 C\n0.750000 0.209959 0.592622 C\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cs",
"C"
],
"chemical_system": "C-Cs",
"density": 3.7057403723621567,
"density_atomic": 0.030799175740591583,
"volume": 519.4944220183431,
"volume_molar": 19.55292833393316,
"formula_full": "Cs8 C8",
"formula_reduced": "CsC",
"formula_anonymous": "AB",
"energy": -75.5493769,
"energy_per_atom": -4.72183605625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.5493769,
"band_gap": 3.1051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.233000Z",
"spacegroup": 62
},
{
"id": "mp-758212",
"created_at": "2022-09-04T14:46:06.307144Z",
"structure_string": "Li8 Co8 Si12 O36\n1.0\n7.230808 0.000000 0.000000\n0.000000 10.568428 0.000000\n0.000000 4.254536 11.422086\nLi Co Si O\n8 8 12 36\ndirect\n0.037490 0.947786 0.632486 Li\n0.462510 0.947786 0.132486 Li\n0.935806 0.542963 0.658998 Li\n0.435806 0.457037 0.841002 Li\n0.564194 0.542963 0.158998 Li\n0.064194 0.457037 0.341002 Li\n0.537490 0.052214 0.867514 Li\n0.962510 0.052214 0.367514 Li\n0.103563 0.944415 0.924214 Co\n0.396437 0.944415 0.424214 Co\n0.366607 0.565236 0.560473 Co\n0.866607 0.434764 0.939527 Co\n0.133393 0.565236 0.060473 Co\n0.633393 0.434764 0.439527 Co\n0.603563 0.055585 0.575786 Co\n0.896437 0.055585 0.075786 Co\n0.453244 0.770854 0.937753 Si\n0.847050 0.760331 0.855016 Si\n0.525997 0.742477 0.702985 Si\n0.046756 0.770854 0.437753 Si\n0.652950 0.760331 0.355016 Si\n0.974003 0.742477 0.202985 Si\n0.025997 0.257523 0.797015 Si\n0.347050 0.239669 0.644984 Si\n0.953244 0.229146 0.562247 Si\n0.474003 0.257523 0.297015 Si\n0.152950 0.239669 0.144984 Si\n0.546756 0.229146 0.062247 Si\n0.368796 0.905271 0.956723 O\n0.988254 0.886755 0.803880 O\n0.505031 0.874335 0.585393 O\n0.680459 0.794798 0.934355 O\n0.131204 0.905271 0.456723 O\n0.400464 0.763823 0.808520 O\n0.748058 0.732354 0.742694 O\n0.511746 0.886755 0.303880 O\n0.392694 0.629330 0.038959 O\n0.994969 0.874335 0.085393 O\n0.945402 0.619736 0.932959 O\n0.819541 0.794798 0.434355 O\n0.099536 0.763823 0.308520 O\n0.467651 0.597664 0.695474 O\n0.751942 0.732354 0.242694 O\n0.107306 0.629330 0.538959 O\n0.554598 0.619736 0.432959 O\n0.032349 0.597664 0.195474 O\n0.967651 0.402336 0.804526 O\n0.445402 0.380264 0.567041 O\n0.892694 0.370670 0.461041 O\n0.248058 0.267646 0.757306 O\n0.532349 0.402336 0.304526 O\n0.900464 0.236177 0.691480 O\n0.180459 0.205202 0.565645 O\n0.054598 0.380264 0.067041 O\n0.005031 0.125665 0.914607 O\n0.607306 0.370670 0.961041 O\n0.488254 0.113245 0.696120 O\n0.251942 0.267646 0.257306 O\n0.599536 0.236177 0.191480 O\n0.868796 0.094729 0.543277 O\n0.319541 0.205202 0.065645 O\n0.494969 0.125665 0.414607 O\n0.011746 0.113245 0.196120 O\n0.631204 0.094729 0.043277 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.739481208224608,
"density_atomic": 0.07332251032246588,
"volume": 872.8560945135906,
"volume_molar": 8.213222288101102,
"formula_full": "Li8 Co8 Si12 O36",
"formula_reduced": "Li2Co2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -480.09751479,
"energy_per_atom": -7.50152366859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.26151479,
"band_gap": 0.4794,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.015000Z",
"spacegroup": 14
},
{
"id": "mp-1523298",
"created_at": "2022-09-04T14:46:02.728114Z",
"structure_string": "K1 La1 Nb1 In1 O6\n1.0\n-0.000000 -4.126772 -4.126772\n4.126772 -0.000000 -4.126772\n4.126772 -4.126772 0.000000\nK La Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 In\n0.741659 0.258341 0.258341 O\n0.258341 0.741659 0.741659 O\n0.741659 0.258341 0.741659 O\n0.258341 0.741659 0.258341 O\n0.741659 0.741659 0.258341 O\n0.258341 0.258341 0.741659 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Nb",
"In",
"O"
],
"chemical_system": "In-K-La-Nb-O",
"density": 5.690972092238781,
"density_atomic": 0.07114404904740118,
"volume": 140.5598941007321,
"volume_molar": 8.464714674853022,
"formula_full": "K1 La1 Nb1 In1 O6",
"formula_reduced": "KLaNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -76.3305205,
"energy_per_atom": -7.633052050000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.2085205,
"band_gap": 2.5501000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.372000Z",
"spacegroup": 216
},
{
"id": "mp-1522607",
"created_at": "2022-09-04T14:46:03.876053Z",
"structure_string": "Ba8 Sr4 Cr4 O24\n1.0\n8.524287 -0.000000 0.000000\n-0.000000 8.524287 0.000000\n-0.000000 0.000000 8.524287\nBa Sr Cr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sr\n0.250000 0.750000 0.750000 Sr\n0.750000 0.250000 0.750000 Sr\n0.750000 0.750000 0.250000 Sr\n0.750000 0.750000 0.750000 Cr\n0.750000 0.250000 0.250000 Cr\n0.250000 0.750000 0.250000 Cr\n0.250000 0.250000 0.750000 Cr\n0.227881 0.275076 0.533615 O\n0.227881 0.724924 0.466385 O\n0.772119 0.275076 0.466385 O\n0.772119 0.724924 0.533615 O\n0.275076 0.533615 0.227881 O\n0.724924 0.466385 0.227881 O\n0.275076 0.466385 0.772119 O\n0.724924 0.533615 0.772119 O\n0.533615 0.227881 0.275076 O\n0.466385 0.227881 0.724924 O\n0.466385 0.772119 0.275076 O\n0.533615 0.772119 0.724924 O\n0.272119 0.224924 0.966385 O\n0.272119 0.775076 0.033615 O\n0.727881 0.224924 0.033615 O\n0.727881 0.775076 0.966385 O\n0.224924 0.966385 0.272119 O\n0.775076 0.033615 0.272119 O\n0.224924 0.033615 0.727881 O\n0.775076 0.966385 0.727881 O\n0.966385 0.272119 0.224924 O\n0.033615 0.272119 0.775076 O\n0.033615 0.727881 0.224924 O\n0.966385 0.727881 0.775076 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Sr",
"density": 5.471821931429527,
"density_atomic": 0.0645781800218341,
"volume": 619.4042629642995,
"volume_molar": 9.325349147287666,
"formula_full": "Ba8 Sr4 Cr4 O24",
"formula_reduced": "Ba2SrCrO6",
"formula_anonymous": "ABC2D6",
"energy": -280.06653466,
"energy_per_atom": -7.0016633665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.58253466,
"band_gap": 0.6941999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.078000Z",
"spacegroup": 201
},
{
"id": "mp-1177942",
"created_at": "2022-09-04T14:46:03.379120Z",
"structure_string": "Li4 Hf4 O10\n1.0\n3.245785 4.564150 0.000000\n-3.245785 4.564150 0.000000\n0.000000 3.124572 6.911062\nLi Hf O\n4 4 10\ndirect\n0.787600 0.182723 0.459175 Li\n0.182723 0.787600 0.959175 Li\n0.817277 0.212400 0.040825 Li\n0.212400 0.817277 0.540825 Li\n0.223358 0.280365 0.618368 Hf\n0.280365 0.223358 0.118368 Hf\n0.719635 0.776642 0.881632 Hf\n0.776642 0.719635 0.381632 Hf\n0.000000 0.500000 0.000000 O\n0.921796 0.632234 0.631448 O\n0.632234 0.921796 0.131448 O\n0.973178 0.026822 0.750000 O\n0.500000 0.500000 0.500000 O\n0.026822 0.973178 0.250000 O\n0.500000 0.500000 0.000000 O\n0.367766 0.078204 0.868552 O\n0.078204 0.367766 0.368552 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Hf",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 7.312491831040102,
"density_atomic": 0.08790590764581085,
"volume": 204.76439504527187,
"volume_molar": 6.850666719993744,
"formula_full": "Li4 Hf4 O10",
"formula_reduced": "Li2Hf2O5",
"formula_anonymous": "A2B2C5",
"energy": -157.66225898000002,
"energy_per_atom": -8.759014387777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.79225898,
"band_gap": 4.346,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.935000Z",
"spacegroup": 15
},
{
"id": "mp-602659",
"created_at": "2022-09-04T14:46:05.847314Z",
"structure_string": "H6 Xe6 F42\n1.0\n6.366781 -8.743567 0.000000\n6.366781 8.743567 0.000000\n-5.640850 0.000000 9.228578\nH Xe F\n6 6 42\ndirect\n0.893966 0.921899 0.317678 H\n0.106034 0.078101 0.682322 H\n0.078101 0.682322 0.106034 H\n0.682322 0.106034 0.078101 H\n0.317678 0.893966 0.921899 H\n0.921899 0.317678 0.893966 H\n0.867214 0.739750 0.506437 Xe\n0.739750 0.506437 0.867214 Xe\n0.132786 0.260250 0.493563 Xe\n0.506437 0.867214 0.739750 Xe\n0.493563 0.132786 0.260250 Xe\n0.260250 0.493563 0.132786 Xe\n0.435690 0.719575 0.811089 F\n0.011300 0.344525 0.404343 F\n0.655475 0.595657 0.988700 F\n0.344525 0.404343 0.011300 F\n0.117214 0.175699 0.720929 F\n0.404194 0.483903 0.291595 F\n0.425311 0.686996 0.196697 F\n0.568817 0.066588 0.913843 F\n0.404343 0.011300 0.344525 F\n0.313004 0.803303 0.574689 F\n0.595657 0.988700 0.655475 F\n0.279071 0.882786 0.824301 F\n0.865385 0.705956 0.903000 F\n0.280425 0.188911 0.564310 F\n0.882786 0.824301 0.279071 F\n0.066588 0.913843 0.568817 F\n0.134615 0.294044 0.097000 F\n0.431183 0.933412 0.086157 F\n0.824301 0.279071 0.882786 F\n0.811089 0.435690 0.719575 F\n0.803303 0.574689 0.313004 F\n0.483903 0.291595 0.404194 F\n0.686996 0.196697 0.425311 F\n0.913843 0.568817 0.066588 F\n0.595806 0.516097 0.708405 F\n0.933412 0.086157 0.431183 F\n0.097000 0.134615 0.294044 F\n0.086157 0.431183 0.933412 F\n0.903000 0.865385 0.705956 F\n0.291595 0.404194 0.483903 F\n0.294044 0.097000 0.134615 F\n0.720929 0.117214 0.175699 F\n0.175699 0.720929 0.117214 F\n0.574689 0.313004 0.803303 F\n0.188911 0.564310 0.280425 F\n0.705956 0.903000 0.865385 F\n0.196697 0.425311 0.686996 F\n0.988700 0.655475 0.595657 F\n0.719575 0.811089 0.435690 F\n0.564310 0.280425 0.188911 F\n0.708405 0.595806 0.516097 F\n0.516097 0.708405 0.595806 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"H",
"Xe",
"F"
],
"chemical_system": "F-H-Xe",
"density": 2.5724533147409825,
"density_atomic": 0.052555772384856786,
"volume": 1027.4799046728376,
"volume_molar": 11.458571507428168,
"formula_full": "H6 Xe6 F42",
"formula_reduced": "HXeF7",
"formula_anonymous": "ABC7",
"energy": -155.32491052999998,
"energy_per_atom": -2.8763872320370365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.92091053,
"band_gap": 2.9306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.698000Z",
"spacegroup": 148
},
{
"id": "mp-1192189",
"created_at": "2022-09-04T14:46:08.155040Z",
"structure_string": "Mg12 O12\n1.0\n1.499301 -2.596866 0.000000\n1.499301 2.596866 0.000000\n0.000000 0.000000 29.818685\nMg O\n12 12\ndirect\n0.333333 0.666667 0.834994 Mg\n0.666667 0.333333 0.165006 Mg\n0.666667 0.333333 0.334994 Mg\n0.333333 0.666667 0.665006 Mg\n0.333333 0.666667 0.417485 Mg\n0.666667 0.333333 0.582515 Mg\n0.666667 0.333333 0.917485 Mg\n0.333333 0.666667 0.082515 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.958738 O\n0.666667 0.333333 0.041262 O\n0.666667 0.333333 0.458738 O\n0.333333 0.666667 0.541262 O\n0.333333 0.666667 0.206130 O\n0.666667 0.333333 0.793870 O\n0.666667 0.333333 0.706130 O\n0.333333 0.666667 0.293870 O\n0.000000 0.000000 0.123770 O\n0.000000 0.000000 0.876230 O\n0.000000 0.000000 0.623770 O\n0.000000 0.000000 0.376230 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 3.458803979471015,
"density_atomic": 0.10336044914610217,
"volume": 232.1971334129508,
"volume_molar": 5.826349256172037,
"formula_full": "Mg12 O12",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -150.90720915,
"energy_per_atom": -6.28780038125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.66320915,
"band_gap": 4.0527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.359000Z",
"spacegroup": 194
},
{
"id": "mp-1221264",
"created_at": "2022-09-04T14:46:05.809233Z",
"structure_string": "Na4 Ti2 Ni2 O8\n1.0\n-2.931601 0.000072 0.812510\n-1.343059 -2.599066 -4.846206\n1.791653 -7.808376 6.464462\nNa Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.999997 0.999992 Na\n0.000000 0.500003 0.500008 Na\n0.500000 0.250000 0.250000 Na\n0.500000 0.750000 0.750000 Na\n0.500000 0.499999 0.999995 Ti\n0.500000 0.000001 0.500005 Ti\n0.000000 0.250000 0.750000 Ni\n0.000000 0.750000 0.250000 Ni\n0.500006 0.821225 0.123282 O\n0.500006 0.321207 0.623284 O\n0.499994 0.678775 0.376718 O\n0.499994 0.178793 0.876716 O\n0.999998 0.095055 0.391227 O\n0.999999 0.595058 0.891219 O\n0.000002 0.404945 0.108773 O\n0.000001 0.904942 0.608781 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O-Ti",
"density": 4.169046341718679,
"density_atomic": 0.09275651355577778,
"volume": 172.49462476161992,
"volume_molar": 6.492418191611604,
"formula_full": "Na4 Ti2 Ni2 O8",
"formula_reduced": "Na2TiNiO4",
"formula_anonymous": "ABC2D4",
"energy": -109.88307849,
"energy_per_atom": -6.867692405625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.30507849,
"band_gap": 1.509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.585000Z",
"spacegroup": 10
}
]
}