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_theoretical&page=76",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=74",
"results": [
{
"id": "mp-1222662",
"created_at": "2022-09-04T14:48:17.873929Z",
"structure_string": "Li2 Mg1 Bi1\n1.0\n0.000000 3.560557 3.560557\n3.560557 0.000000 3.560557\n3.560557 3.560557 0.000000\nLi Mg Bi\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Bi"
],
"chemical_system": "Bi-Li-Mg",
"density": 4.546282963409686,
"density_atomic": 0.04430738997117651,
"volume": 90.27839379846428,
"volume_molar": 13.591729876026575,
"formula_full": "Li2 Mg1 Bi1",
"formula_reduced": "Li2MgBi",
"formula_anonymous": "ABC2",
"energy": -10.41423112,
"energy_per_atom": -2.60355778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.41423112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.947000Z",
"spacegroup": 216
},
{
"id": "mp-997046",
"created_at": "2022-09-04T14:48:15.469492Z",
"structure_string": "Au2 Cl2 O4\n1.0\n3.432030 0.000000 0.000000\n0.000000 4.459390 0.000000\n0.000000 2.120120 11.796190\nAu Cl O\n2 2 4\ndirect\n0.250000 0.866280 0.072800 Au\n0.750000 0.133720 0.927200 Au\n0.750000 0.630480 0.201580 Cl\n0.250000 0.369520 0.798420 Cl\n0.250000 0.143760 0.434170 O\n0.750000 0.136690 0.549770 O\n0.750000 0.856240 0.565830 O\n0.250000 0.863310 0.450230 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Au",
"Cl",
"O"
],
"chemical_system": "Au-Cl-O",
"density": 4.86409921740735,
"density_atomic": 0.04431203517174059,
"volume": 180.5378599514629,
"volume_molar": 13.590305064210956,
"formula_full": "Au2 Cl2 O4",
"formula_reduced": "AuClO2",
"formula_anonymous": "ABC2",
"energy": -32.52337102,
"energy_per_atom": -4.0654213775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.65137102,
"band_gap": 0.8831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.618000Z",
"spacegroup": 11
},
{
"id": "mp-540003",
"created_at": "2022-09-04T14:48:19.310139Z",
"structure_string": "Fe4 O8\n1.0\n0.000000 4.078300 4.078300\n4.078300 0.000000 4.078300\n4.078300 4.078300 0.000000\nFe O\n4 8\ndirect\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.914659 0.361780 0.361780 O\n0.361780 0.361780 0.361780 O\n0.335341 0.888220 0.888220 O\n0.888220 0.888220 0.335341 O\n0.888220 0.888220 0.888220 O\n0.888220 0.335341 0.888220 O\n0.361780 0.361780 0.914659 O\n0.361780 0.914659 0.361780 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.300834190468312,
"density_atomic": 0.08845323934997595,
"volume": 135.66490145737396,
"volume_molar": 6.808276106398626,
"formula_full": "Fe4 O8",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
"energy": -86.69340742,
"energy_per_atom": -7.224450618333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.17340742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9810229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.787000Z",
"spacegroup": 227
},
{
"id": "mp-1101169",
"created_at": "2022-09-04T14:48:17.748647Z",
"structure_string": "Y6 Al2 O12\n1.0\n4.472915 -4.659185 0.000000\n4.472915 4.659185 0.000000\n-0.380297 0.000000 6.447507\nY Al O\n6 2 12\ndirect\n0.564618 0.070815 0.255135 Y\n0.744865 0.435382 0.929185 Y\n0.929185 0.744865 0.435382 Y\n0.070815 0.255135 0.564618 Y\n0.255135 0.564618 0.070815 Y\n0.435382 0.929185 0.744865 Y\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.928676 0.068100 0.292456 O\n0.707544 0.071324 0.931900 O\n0.790280 0.455974 0.582237 O\n0.931900 0.707544 0.071324 O\n0.417763 0.209720 0.544026 O\n0.544026 0.417763 0.209720 O\n0.455974 0.582237 0.790280 O\n0.582237 0.790280 0.455974 O\n0.068100 0.292456 0.928676 O\n0.209720 0.544026 0.417763 O\n0.292456 0.928676 0.068100 O\n0.071324 0.931900 0.707544 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y",
"density": 4.815950926532923,
"density_atomic": 0.07442306937411199,
"volume": 268.73387738771476,
"volume_molar": 8.091766183046998,
"formula_full": "Y6 Al2 O12",
"formula_reduced": "Y3AlO6",
"formula_anonymous": "AB3C6",
"energy": -181.72795971,
"energy_per_atom": -9.0863979855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.48395971,
"band_gap": 4.7324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.007000Z",
"spacegroup": 148
},
{
"id": "mp-1186018",
"created_at": "2022-09-04T14:48:17.755735Z",
"structure_string": "Na3 Au1\n1.0\n0.000000 3.677781 3.677781\n3.677781 0.000000 3.677781\n3.677781 3.677781 0.000000\nNa Au\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Au"
],
"chemical_system": "Au-Na",
"density": 4.4385226282112376,
"density_atomic": 0.0402042903881706,
"volume": 99.49186918560635,
"volume_molar": 14.9788510177807,
"formula_full": "Na3 Au1",
"formula_reduced": "Na3Au",
"formula_anonymous": "AB3",
"energy": -7.97887854,
"energy_per_atom": -1.994719635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.97887854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.122000Z",
"spacegroup": 225
},
{
"id": "mp-1207193",
"created_at": "2022-09-04T14:48:17.756252Z",
"structure_string": "Cu1 Te2\n1.0\n-2.011744 -3.484443 0.000000\n-2.011744 3.484443 0.000000\n0.000000 0.000000 -5.098070\nCu Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.727611 Te\n0.333333 0.666667 0.272389 Te\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"Te"
],
"chemical_system": "Cu-Te",
"density": 7.405458826245299,
"density_atomic": 0.041973905987317726,
"volume": 71.47297658946584,
"volume_molar": 14.347344185264935,
"formula_full": "Cu1 Te2",
"formula_reduced": "CuTe2",
"formula_anonymous": "AB2",
"energy": -11.23217898,
"energy_per_atom": -3.74405966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.38817898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.938000Z",
"spacegroup": 164
},
{
"id": "mp-1043769",
"created_at": "2022-09-04T14:48:16.489895Z",
"structure_string": "Ca2 Ti2 Sb2 P6 O24\n1.0\n9.023861 -0.136731 -0.095353\n4.649202 7.735223 -0.095353\n4.649202 2.583688 7.291593\nCa Ti Sb P O\n2 2 2 6 24\ndirect\n0.997108 0.997108 0.997108 Ca\n0.497108 0.497108 0.497108 Ca\n0.150679 0.150679 0.150679 Ti\n0.650679 0.650679 0.650679 Ti\n0.349010 0.349010 0.349010 Sb\n0.849010 0.849010 0.849010 Sb\n0.039547 0.442588 0.767369 P\n0.442588 0.767369 0.039547 P\n0.767369 0.039547 0.442588 P\n0.267369 0.942588 0.539547 P\n0.539547 0.267369 0.942588 P\n0.942588 0.539547 0.267369 P\n0.086390 0.514779 0.326890 O\n0.326890 0.086390 0.514779 O\n0.045053 0.261430 0.930738 O\n0.514779 0.326890 0.086390 O\n0.014779 0.586390 0.826890 O\n0.222002 0.421453 0.610241 O\n0.261430 0.930738 0.045053 O\n0.421453 0.610241 0.222002 O\n0.211000 0.003638 0.370081 O\n0.610241 0.222002 0.421453 O\n0.110241 0.921454 0.722002 O\n0.370081 0.211000 0.003638 O\n0.586390 0.826890 0.014779 O\n0.930738 0.045053 0.261430 O\n0.430738 0.761430 0.545053 O\n0.826890 0.014779 0.586390 O\n0.545053 0.430738 0.761430 O\n0.722002 0.110241 0.921454 O\n0.761430 0.545053 0.430738 O\n0.003638 0.370081 0.211000 O\n0.503638 0.711000 0.870081 O\n0.921454 0.722002 0.110241 O\n0.711000 0.870081 0.503638 O\n0.870081 0.503638 0.711000 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Sb",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sb-Ti",
"density": 3.1701505145399946,
"density_atomic": 0.0694756181405801,
"volume": 518.1673940224033,
"volume_molar": 8.667991622348042,
"formula_full": "Ca2 Ti2 Sb2 P6 O24",
"formula_reduced": "CaTiSb(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -280.19983405,
"energy_per_atom": -7.783328723611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.71183405,
"band_gap": 0.1698000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.145000Z",
"spacegroup": 161
},
{
"id": "mp-1214545",
"created_at": "2022-09-04T14:48:17.766206Z",
"structure_string": "Ba10 As6 S2 O24\n1.0\n5.407461 -9.365998 0.000000\n5.407461 9.365998 0.000000\n0.000000 0.000000 7.853725\nBa As S O\n10 6 2 24\ndirect\n0.333333 0.666667 0.498879 Ba\n0.666667 0.333333 0.501121 Ba\n0.666667 0.333333 0.998879 Ba\n0.333333 0.666667 0.001121 Ba\n0.254579 0.247809 0.750000 Ba\n0.745421 0.752191 0.250000 Ba\n0.752191 0.006770 0.750000 Ba\n0.247809 0.993230 0.250000 Ba\n0.993230 0.745421 0.750000 Ba\n0.006770 0.254579 0.250000 Ba\n0.033314 0.410373 0.750000 As\n0.966686 0.589627 0.250000 As\n0.589627 0.622941 0.750000 As\n0.410373 0.377059 0.250000 As\n0.377059 0.966686 0.750000 As\n0.622941 0.033314 0.250000 As\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.090676 0.358759 0.572575 O\n0.909324 0.641241 0.427425 O\n0.641241 0.731917 0.572575 O\n0.909324 0.641241 0.072575 O\n0.358759 0.268083 0.427425 O\n0.090676 0.358759 0.927425 O\n0.268083 0.909324 0.572575 O\n0.358759 0.268083 0.072575 O\n0.731917 0.090676 0.427425 O\n0.641241 0.731917 0.927425 O\n0.731917 0.090676 0.072575 O\n0.268083 0.909324 0.927425 O\n0.490039 0.149539 0.750000 O\n0.509961 0.850461 0.250000 O\n0.850461 0.340500 0.750000 O\n0.149539 0.659500 0.250000 O\n0.659500 0.509961 0.750000 O\n0.340500 0.490039 0.250000 O\n0.124146 0.595800 0.750000 O\n0.875854 0.404200 0.250000 O\n0.404200 0.528346 0.750000 O\n0.595800 0.471654 0.250000 O\n0.471654 0.875854 0.750000 O\n0.528346 0.124146 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"As",
"S",
"O"
],
"chemical_system": "As-Ba-O-S",
"density": 4.740202250429106,
"density_atomic": 0.052795407688422155,
"volume": 795.523736607312,
"volume_molar": 11.406561713739041,
"formula_full": "Ba10 As6 S2 O24",
"formula_reduced": "Ba5As3SO12",
"formula_anonymous": "AB3C5D12",
"energy": -282.71870621000005,
"energy_per_atom": -6.731397766904763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.22470621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.386000Z",
"spacegroup": 176
},
{
"id": "mp-1186311",
"created_at": "2022-09-04T14:48:17.767642Z",
"structure_string": "Nd1 Eu1 Hg2\n1.0\n0.000000 3.871339 3.871339\n3.871339 0.000000 3.871339\n3.871339 3.871339 0.000000\nNd Eu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Eu",
"Hg"
],
"chemical_system": "Eu-Hg-Nd",
"density": 9.979498528257468,
"density_atomic": 0.034470405125510334,
"volume": 116.04157205102706,
"volume_molar": 17.470467022574173,
"formula_full": "Nd1 Eu1 Hg2",
"formula_reduced": "NdEuHg2",
"formula_anonymous": "ABC2",
"energy": -17.69470932,
"energy_per_atom": -4.42367733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.69470932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.079867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.737000Z",
"spacegroup": 225
},
{
"id": "mp-1220508",
"created_at": "2022-09-04T14:48:15.813080Z",
"structure_string": "Nd4 Mn2 Rh2 O12\n1.0\n5.858981 0.000000 0.000000\n0.000000 5.559765 0.000000\n0.000000 5.359412 7.638198\nNd Mn Rh O\n4 2 2 12\ndirect\n0.568001 0.730045 0.750403 Nd\n0.068001 0.269955 0.749597 Nd\n0.431999 0.269955 0.249597 Nd\n0.931999 0.730045 0.250403 Nd\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.966704 0.859175 0.743854 O\n0.466704 0.140825 0.756146 O\n0.033296 0.140825 0.256146 O\n0.533296 0.859175 0.243854 O\n0.800374 0.247599 0.947608 O\n0.300374 0.752401 0.552392 O\n0.199798 0.356786 0.450314 O\n0.699798 0.643214 0.049686 O\n0.199626 0.752401 0.052392 O\n0.699626 0.247599 0.447608 O\n0.800202 0.643214 0.549686 O\n0.300202 0.356786 0.950314 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Rh",
"O"
],
"chemical_system": "Mn-Nd-O-Rh",
"density": 7.238830977598218,
"density_atomic": 0.08038232407387022,
"volume": 248.81091994329853,
"volume_molar": 7.491871912618175,
"formula_full": "Nd4 Mn2 Rh2 O12",
"formula_reduced": "Nd2MnRhO6",
"formula_anonymous": "ABC2D6",
"energy": -165.74854230000005,
"energy_per_atom": -8.287427115000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.1685423,
"band_gap": 0.4194000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.122000Z",
"spacegroup": 14
},
{
"id": "mp-1238367",
"created_at": "2022-09-04T14:48:17.784494Z",
"structure_string": "Mn4 H32 Cl8 O16\n1.0\n10.165395 0.000000 0.000000\n0.000000 7.094567 0.000000\n0.000000 4.628510 10.679677\nMn H Cl O\n4 32 8 16\ndirect\n0.268647 0.222377 0.247172 Mn\n0.231353 0.222377 0.747172 Mn\n0.731353 0.777623 0.752828 Mn\n0.768647 0.777623 0.252828 Mn\n0.357418 0.982395 0.117883 H\n0.142582 0.982395 0.617883 H\n0.642582 0.017605 0.882117 H\n0.857418 0.017605 0.382117 H\n0.450821 0.908875 0.238105 H\n0.049179 0.908875 0.738105 H\n0.549179 0.091125 0.761895 H\n0.950821 0.091125 0.261895 H\n0.304253 0.397024 0.435164 H\n0.195747 0.397024 0.935164 H\n0.695747 0.602976 0.564836 H\n0.804253 0.602976 0.064836 H\n0.254871 0.751683 0.291739 H\n0.245129 0.751683 0.791739 H\n0.745129 0.248317 0.708261 H\n0.754871 0.248317 0.208261 H\n0.636566 0.394363 0.411462 H\n0.863434 0.394363 0.911462 H\n0.363434 0.605637 0.588538 H\n0.136566 0.605637 0.088538 H\n0.320419 0.698827 0.571602 H\n0.179581 0.698827 0.071602 H\n0.679581 0.301173 0.428398 H\n0.820419 0.301173 0.928398 H\n0.421907 0.555696 0.092018 H\n0.078093 0.555696 0.592018 H\n0.578093 0.444304 0.907982 H\n0.921907 0.444304 0.407982 H\n0.528528 0.386995 0.164186 H\n0.971472 0.386995 0.664186 H\n0.471472 0.613005 0.835814 H\n0.028528 0.613005 0.335814 H\n0.162236 0.996814 0.435205 Cl\n0.337764 0.996814 0.935205 Cl\n0.837764 0.003186 0.564795 Cl\n0.662236 0.003186 0.064795 Cl\n0.098571 0.229636 0.103180 Cl\n0.401429 0.229636 0.603180 Cl\n0.901429 0.770364 0.896820 Cl\n0.598571 0.770364 0.396820 Cl\n0.360563 0.955618 0.209124 O\n0.139437 0.955618 0.709124 O\n0.639437 0.044382 0.790876 O\n0.860563 0.044382 0.290876 O\n0.272717 0.457154 0.346006 O\n0.227283 0.457154 0.846006 O\n0.727283 0.542846 0.653994 O\n0.772717 0.542846 0.153994 O\n0.695697 0.366071 0.158621 O\n0.804303 0.366071 0.658621 O\n0.304303 0.633929 0.841379 O\n0.195697 0.633929 0.341379 O\n0.432401 0.411623 0.148128 O\n0.067599 0.411623 0.648128 O\n0.567599 0.588377 0.851872 O\n0.932401 0.588377 0.351872 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-O",
"density": 1.7067029780461123,
"density_atomic": 0.07790099040257542,
"volume": 770.2084362462276,
"volume_molar": 7.730506029357115,
"formula_full": "Mn4 H32 Cl8 O16",
"formula_reduced": "MnH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -301.72869861000004,
"energy_per_atom": -5.028811643500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.15269861,
"band_gap": 3.9712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9947583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.482000Z",
"spacegroup": 14
},
{
"id": "mp-1178250",
"created_at": "2022-09-04T14:48:21.237549Z",
"structure_string": "Fe5 O1 F11\n1.0\n5.322586 0.033079 -0.015296\n2.651540 5.108471 -0.073601\n-0.127344 -2.932780 8.909749\nFe O F\n5 1 11\ndirect\n0.018460 0.941164 0.333094 Fe\n0.491443 0.016305 0.165544 Fe\n0.984467 0.993492 0.659658 Fe\n0.493442 0.018680 0.841885 Fe\n0.738914 0.558984 0.434662 Fe\n0.965615 0.771078 0.465662 O\n0.064061 0.221673 0.251061 F\n0.007494 0.223241 0.536441 F\n0.080297 0.206793 0.836511 F\n0.568131 0.223412 0.725818 F\n0.514539 0.239559 0.032462 F\n0.604626 0.246035 0.360518 F\n0.437342 0.777163 0.632675 F\n0.475811 0.791679 0.948906 F\n0.443827 0.771366 0.299274 F\n0.930333 0.766163 0.149684 F\n0.914006 0.783172 0.770590 F\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.4822159475801233,
"density_atomic": 0.07070445763860808,
"volume": 240.43745709630014,
"volume_molar": 8.517342415355177,
"formula_full": "Fe5 O1 F11",
"formula_reduced": "Fe5OF11",
"formula_anonymous": "AB5C11",
"energy": -109.72289546,
"energy_per_atom": -6.4542879682352945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.67389546,
"band_gap": 1.7294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9992754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.364000Z",
"spacegroup": 1
}
]
}