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=-spacegroup&page=10167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10165",
"results": [
{
"id": "mp-1099763",
"created_at": "2022-09-04T14:46:21.315631Z",
"structure_string": "Ba4 Sr4 Co2 Cu6 O24\n1.0\n7.918857 0.000000 0.000000\n0.000000 7.929000 0.000000\n0.000000 0.012803 7.934711\nBa Sr Co Cu O\n4 4 2 6 24\ndirect\n0.500000 0.751032 0.248088 Ba\n0.500000 0.247902 0.247626 Ba\n0.000000 0.752216 0.751692 Ba\n0.000000 0.248791 0.248518 Ba\n0.500000 0.755114 0.753320 Sr\n0.500000 0.245576 0.752284 Sr\n0.000000 0.244722 0.754005 Sr\n0.000000 0.754605 0.245567 Sr\n0.250101 0.499919 0.504653 Co\n0.749899 0.499919 0.504653 Co\n0.250012 0.999933 0.999742 Cu\n0.249961 0.499966 0.000288 Cu\n0.249952 0.999711 0.500609 Cu\n0.749988 0.999933 0.999742 Cu\n0.750039 0.499966 0.000288 Cu\n0.750048 0.999711 0.500609 Cu\n0.500000 0.999876 0.986052 O\n0.500000 0.500193 0.984939 O\n0.500000 0.000057 0.514975 O\n0.500000 0.500001 0.505761 O\n0.000000 0.001274 0.995758 O\n0.000000 0.499271 0.997644 O\n0.000000 0.001593 0.504611 O\n0.000000 0.499210 0.504608 O\n0.254873 0.005133 0.748572 O\n0.252769 0.497904 0.743154 O\n0.243954 0.993664 0.251588 O\n0.246297 0.503226 0.259390 O\n0.745127 0.005133 0.748572 O\n0.747231 0.497904 0.743154 O\n0.756046 0.993664 0.251588 O\n0.753703 0.503226 0.259390 O\n0.251120 0.748183 0.996219 O\n0.249877 0.251878 0.985791 O\n0.250667 0.742085 0.503697 O\n0.249819 0.257684 0.508572 O\n0.748880 0.748183 0.996219 O\n0.750123 0.251878 0.985791 O\n0.749333 0.742085 0.503697 O\n0.750181 0.257684 0.508572 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.9424829684361375,
"density_atomic": 0.08028750454404102,
"volume": 498.20953119869785,
"volume_molar": 7.500719812130425,
"formula_full": "Ba4 Sr4 Co2 Cu6 O24",
"formula_reduced": "Ba2Sr2Co(CuO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -241.91154966,
"energy_per_atom": -6.0477887415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.14754966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3705936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.523000Z",
"spacegroup": 6
},
{
"id": "mp-1074922",
"created_at": "2022-09-04T14:46:21.579922Z",
"structure_string": "Mg6 Si8\n1.0\n4.326150 0.000000 0.000000\n0.000000 8.012889 0.000000\n0.000000 3.075784 7.552944\nMg Si\n6 8\ndirect\n0.000000 0.549024 0.102612 Mg\n0.500000 0.844869 0.056484 Mg\n0.500000 0.900295 0.433487 Mg\n0.000000 0.925429 0.763431 Mg\n0.500000 0.508378 0.409080 Mg\n0.000000 0.148423 0.118965 Mg\n0.000000 0.639480 0.630438 Si\n0.500000 0.666586 0.805867 Si\n0.000000 0.244717 0.440053 Si\n0.500000 0.145440 0.579172 Si\n0.000000 0.771705 0.301491 Si\n0.000000 0.320640 0.706272 Si\n0.500000 0.382303 0.053036 Si\n0.500000 0.199392 0.853057 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.349885790363046,
"density_atomic": 0.05347134037076257,
"volume": 261.82249973398865,
"volume_molar": 11.26237105380816,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.72042062,
"energy_per_atom": -3.622887187142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.28842062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.940000Z",
"spacegroup": 6
},
{
"id": "mp-1220019",
"created_at": "2022-09-04T14:46:21.707910Z",
"structure_string": "Pr3 Mn4 Pb1 O12\n1.0\n7.896061 0.000000 0.000000\n0.000000 5.563028 0.000000\n0.000000 0.084148 5.603809\nPr Mn Pb O\n3 4 1 12\ndirect\n0.000000 0.989763 0.040457 Pr\n0.500000 0.488674 0.456268 Pr\n0.500000 0.004285 0.963626 Pr\n0.250502 0.999179 0.502174 Mn\n0.750627 0.500058 0.995569 Mn\n0.749498 0.999179 0.502174 Mn\n0.249373 0.500058 0.995569 Mn\n0.000000 0.505030 0.511775 Pb\n0.295339 0.219952 0.217675 O\n0.700949 0.275144 0.716930 O\n0.781874 0.797707 0.798099 O\n0.222225 0.728175 0.278752 O\n0.218126 0.797707 0.798099 O\n0.777775 0.728175 0.278752 O\n0.704661 0.219952 0.217675 O\n0.299051 0.275144 0.716930 O\n0.000000 0.423919 0.005325 O\n0.000000 0.057561 0.475744 O\n0.500000 0.570971 0.011029 O\n0.500000 0.919366 0.517379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-Pr",
"density": 7.027054569755215,
"density_atomic": 0.08125029204247712,
"volume": 246.152961389285,
"volume_molar": 7.4118389098855975,
"formula_full": "Pr3 Mn4 Pb1 O12",
"formula_reduced": "Pr3Mn4PbO12",
"formula_anonymous": "AB3C4D12",
"energy": -166.69302445,
"energy_per_atom": -8.3346512225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.77702445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9998812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.485000Z",
"spacegroup": 6
},
{
"id": "mp-763342",
"created_at": "2022-09-04T14:46:22.344697Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.121660 0.000000 0.000000\n0.000000 4.743142 0.000000\n0.000000 0.037436 14.195043\nFe O F\n6 6 6\ndirect\n0.000000 0.971028 0.995409 Fe\n0.000000 0.974657 0.327113 Fe\n0.000000 0.967984 0.659317 Fe\n0.500000 0.481157 0.187920 Fe\n0.500000 0.545800 0.493244 Fe\n0.500000 0.545735 0.827614 Fe\n0.500000 0.804279 0.267696 O\n0.500000 0.810734 0.600381 O\n0.500000 0.800847 0.938385 O\n0.000000 0.703745 0.768222 O\n0.000000 0.701430 0.433366 O\n0.000000 0.293053 0.234076 O\n0.000000 0.692154 0.102659 F\n0.000000 0.309993 0.566118 F\n0.000000 0.303455 0.899291 F\n0.500000 0.193673 0.063552 F\n0.500000 0.198402 0.402778 F\n0.500000 0.201873 0.732858 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.30628169995164,
"density_atomic": 0.08564146078095518,
"volume": 210.1785728064416,
"volume_molar": 7.03180527875722,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.69542913,
"energy_per_atom": -7.149746062777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.26542913,
"band_gap": 0.5985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0056934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.574000Z",
"spacegroup": 6
},
{
"id": "mp-1075966",
"created_at": "2022-09-04T14:46:22.039558Z",
"structure_string": "Sr4 Ca4 Fe6 Co2 O24\n1.0\n7.749567 0.000000 0.000000\n0.000000 7.694902 0.000000\n0.000000 0.019492 7.730224\nSr Ca Fe Co O\n4 4 6 2 24\ndirect\n0.000000 0.252543 0.748462 Sr\n0.000000 0.747331 0.748287 Sr\n0.500000 0.747263 0.748394 Sr\n0.500000 0.252697 0.251586 Sr\n0.000000 0.252954 0.251336 Ca\n0.000000 0.747150 0.251290 Ca\n0.500000 0.252746 0.748666 Ca\n0.500000 0.747323 0.251330 Ca\n0.250063 0.000011 0.001331 Fe\n0.250019 0.499978 0.001758 Fe\n0.250061 0.999975 0.498761 Fe\n0.749937 0.000011 0.001331 Fe\n0.749981 0.499978 0.001758 Fe\n0.749939 0.999975 0.498761 Fe\n0.250089 0.499746 0.499040 Co\n0.749911 0.499746 0.499040 Co\n0.000000 0.000029 0.004891 O\n0.000000 0.499948 0.005174 O\n0.000000 0.000077 0.495140 O\n0.000000 0.500931 0.492979 O\n0.500000 0.999917 0.001248 O\n0.500000 0.500077 0.001134 O\n0.500000 0.999864 0.498693 O\n0.500000 0.499941 0.499069 O\n0.251869 0.002259 0.748461 O\n0.252218 0.498848 0.745488 O\n0.248320 0.997911 0.251553 O\n0.247934 0.500976 0.254462 O\n0.748131 0.002259 0.748461 O\n0.747782 0.498848 0.745488 O\n0.751680 0.997911 0.251553 O\n0.752066 0.500976 0.254462 O\n0.249925 0.250590 0.000954 O\n0.250060 0.749414 0.005074 O\n0.249906 0.258382 0.498031 O\n0.250087 0.741515 0.496247 O\n0.750075 0.250590 0.000954 O\n0.749940 0.749414 0.005074 O\n0.750094 0.258382 0.498031 O\n0.749913 0.741515 0.496247 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.854832211687516,
"density_atomic": 0.08677355335628101,
"volume": 460.9699436389929,
"volume_molar": 6.940064716808205,
"formula_full": "Sr4 Ca4 Fe6 Co2 O24",
"formula_reduced": "Sr2Ca2Fe3CoO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -283.93498785,
"energy_per_atom": -7.0983746962500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.63498785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.870447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.136000Z",
"spacegroup": 6
},
{
"id": "mp-1286827",
"created_at": "2022-09-04T14:46:22.545470Z",
"structure_string": "Na4 V8 O16\n1.0\n5.153912 -0.006328 0.004953\n-0.007414 5.996927 0.012390\n0.011374 0.023724 11.481063\nNa V O\n4 8 16\ndirect\n0.029007 0.748227 0.250228 Na\n0.968932 0.247890 0.749808 Na\n0.350570 0.750728 0.750140 Na\n0.648012 0.252013 0.251130 Na\n0.007722 0.250094 0.491651 V\n0.991969 0.749926 0.508285 V\n0.501286 0.496373 0.001112 V\n0.497659 0.005419 0.999163 V\n0.002360 0.247119 0.008837 V\n0.997363 0.747001 0.990571 V\n0.499936 0.999891 0.499983 V\n0.499861 0.500083 0.500144 V\n0.334201 0.250354 0.093415 O\n0.321664 0.250699 0.407668 O\n0.678116 0.749392 0.592589 O\n0.678483 0.750838 0.910333 O\n0.309215 0.751068 0.082648 O\n0.312331 0.750505 0.416610 O\n0.687548 0.249341 0.583121 O\n0.679183 0.252012 0.913546 O\n0.157168 0.001681 0.592989 O\n0.157327 0.002036 0.904946 O\n0.157055 0.497431 0.593180 O\n0.151787 0.489573 0.907487 O\n0.842507 0.998092 0.406689 O\n0.842540 0.502823 0.406886 O\n0.849424 0.008386 0.092564 O\n0.846772 0.501003 0.094279 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.5353139420991333,
"density_atomic": 0.07890655794787159,
"volume": 354.8501002730061,
"volume_molar": 7.631990187657704,
"formula_full": "Na4 V8 O16",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
"energy": -224.84961585,
"energy_per_atom": -8.030343423214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25761585,
"band_gap": 0.9087999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.00002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.907000Z",
"spacegroup": 6
},
{
"id": "mp-674981",
"created_at": "2022-09-04T14:46:22.608165Z",
"structure_string": "Ag3 S1 I1\n1.0\n4.876098 0.000000 0.000000\n0.000000 5.020287 0.000000\n0.000000 0.210168 5.055536\nAg S I\n3 1 1\ndirect\n0.000000 0.515348 0.885060 Ag\n0.500000 0.996214 0.138166 Ag\n0.000000 0.110619 0.483941 Ag\n0.000000 0.001854 0.990907 S\n0.500000 0.506065 0.501926 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 6.475076465078784,
"density_atomic": 0.040401903398936345,
"volume": 123.75654559214739,
"volume_molar": 14.905586750545384,
"formula_full": "Ag3 S1 I1",
"formula_reduced": "Ag3SI",
"formula_anonymous": "ABC3",
"energy": -15.44051855,
"energy_per_atom": -3.08810371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.558518550000002,
"band_gap": 0.2623999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.002000Z",
"spacegroup": 6
},
{
"id": "mp-1100560",
"created_at": "2022-09-04T14:46:23.204236Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.881597 0.000000 0.000000\n0.000000 5.229853 0.000000\n0.000000 2.611057 19.388261\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.503949 0.995162 Li\n0.000000 0.755429 0.872379 Li\n0.500000 0.003534 0.746226 Li\n0.000000 0.247729 0.623008 Li\n0.500000 0.519283 0.499469 Li\n0.000000 0.256139 0.130233 Li\n0.500000 0.968433 0.259552 Li\n0.000000 0.746962 0.373731 Li\n0.500000 0.252696 0.375683 Li\n0.000000 0.999103 0.998147 Mn\n0.500000 0.744152 0.127264 Mn\n0.500000 0.258094 0.872361 Co\n0.000000 0.505871 0.748191 Co\n0.500000 0.749270 0.622297 Co\n0.000000 0.040587 0.492632 Co\n0.000000 0.455749 0.262094 Co\n0.500000 0.084644 0.060399 O\n0.000000 0.373819 0.932791 O\n0.500000 0.596531 0.807042 O\n0.000000 0.871571 0.683476 O\n0.500000 0.093711 0.557536 O\n0.000000 0.878524 0.177440 O\n0.500000 0.617054 0.309631 O\n0.000000 0.357060 0.443758 O\n0.500000 0.889255 0.940490 O\n0.000000 0.131561 0.817382 O\n0.500000 0.401563 0.692563 O\n0.000000 0.619486 0.569582 O\n0.500000 0.892145 0.445957 O\n0.000000 0.623634 0.070654 O\n0.500000 0.425637 0.185884 O\n0.000000 0.136823 0.306984 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.108910598652977,
"density_atomic": 0.10951872913904093,
"volume": 292.1874664868872,
"volume_molar": 5.4987314109119305,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.99000368,
"energy_per_atom": -6.468437615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.47200368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.941000Z",
"spacegroup": 6
},
{
"id": "mp-777520",
"created_at": "2022-09-04T14:46:23.721851Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.139559 0.000000 0.000000\n0.000000 8.244055 0.000000\n0.000000 0.025290 14.293939\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.500000 0.707289 0.009055 Li\n0.500000 0.659798 0.641652 Li\n0.500000 0.635002 0.348764 Li\n0.500000 0.206129 0.506895 Li\n0.500000 0.159056 0.142660 Li\n0.500000 0.133774 0.849668 Li\n0.000000 0.326016 0.686169 Mn\n0.000000 0.862781 0.495687 Fe\n0.000000 0.824084 0.184344 Fe\n0.000000 0.811869 0.819959 Fe\n0.000000 0.364472 0.996617 Fe\n0.000000 0.312472 0.319891 Fe\n0.500000 0.000160 0.333039 B\n0.000000 0.999831 0.000089 B\n0.500000 0.997762 0.666564 B\n0.500000 0.502342 0.834940 B\n0.000000 0.499021 0.498679 B\n0.500000 0.500185 0.166694 B\n0.500000 0.987460 0.569331 O\n0.500000 0.981836 0.236126 O\n0.500000 0.863603 0.390852 O\n0.500000 0.857210 0.720636 O\n0.000000 0.847986 0.042780 O\n0.500000 0.656120 0.874806 O\n0.500000 0.651749 0.209336 O\n0.000000 0.637867 0.554413 O\n0.000000 0.514174 0.401621 O\n0.500000 0.488763 0.069542 O\n0.500000 0.486818 0.737703 O\n0.500000 0.363998 0.891229 O\n0.500000 0.359910 0.220875 O\n0.000000 0.346040 0.539695 O\n0.500000 0.154756 0.372241 O\n0.500000 0.148160 0.709995 O\n0.000000 0.139585 0.054591 O\n0.000000 0.011924 0.902862 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2705071519518105,
"density_atomic": 0.09730631967101477,
"volume": 369.96569309900167,
"volume_molar": 6.188848556147635,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -277.16037405000003,
"energy_per_atom": -7.6988992791666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.84637405,
"band_gap": 2.8181000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0288985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.295000Z",
"spacegroup": 6
},
{
"id": "mp-758738",
"created_at": "2022-09-04T14:46:23.986944Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.107025 0.000000 0.000000\n0.000000 9.479547 0.000000\n0.000000 0.070655 14.213013\nFe O F\n12 12 12\ndirect\n0.000000 0.993899 0.005319 Fe\n0.000000 0.981506 0.330651 Fe\n0.000000 0.990168 0.673520 Fe\n0.500000 0.770402 0.163077 Fe\n0.500000 0.748517 0.482993 Fe\n0.500000 0.771085 0.838281 Fe\n0.000000 0.499441 0.341151 Fe\n0.000000 0.481793 0.002134 Fe\n0.000000 0.482419 0.665434 Fe\n0.500000 0.246252 0.150723 Fe\n0.500000 0.270241 0.496456 Fe\n0.500000 0.275175 0.835406 Fe\n0.500000 0.901339 0.270490 O\n0.500000 0.904096 0.934258 O\n0.000000 0.842064 0.101884 O\n0.000000 0.850628 0.766002 O\n0.000000 0.851151 0.439990 O\n0.500000 0.593349 0.396495 O\n0.500000 0.406304 0.937286 O\n0.500000 0.403336 0.601135 O\n0.000000 0.349678 0.105352 O\n0.000000 0.340608 0.431640 O\n0.000000 0.348006 0.768457 O\n0.500000 0.095708 0.063533 O\n0.500000 0.903285 0.602567 F\n0.000000 0.644112 0.229805 F\n0.000000 0.656931 0.569572 F\n0.000000 0.652900 0.900095 F\n0.500000 0.598652 0.065835 F\n0.500000 0.600860 0.733254 F\n0.500000 0.399486 0.267359 F\n0.000000 0.152635 0.236639 F\n0.000000 0.153828 0.893046 F\n0.000000 0.143506 0.568634 F\n0.500000 0.097278 0.401616 F\n0.500000 0.099366 0.729909 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.324166276304218,
"density_atomic": 0.08599714147046987,
"volume": 418.6185655061786,
"volume_molar": 7.002722017298578,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.10024992,
"energy_per_atom": -7.1416736088888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.24024992,
"band_gap": 0.2418999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0020915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.276000Z",
"spacegroup": 6
},
{
"id": "mp-1075490",
"created_at": "2022-09-04T14:46:24.370437Z",
"structure_string": "Mg10 Si12\n1.0\n3.762290 0.000000 0.000000\n0.000000 7.462234 0.000000\n0.000000 1.055829 15.126134\nMg Si\n10 12\ndirect\n0.500000 0.947109 0.980325 Mg\n0.500000 0.482174 0.512258 Mg\n0.500000 0.917909 0.332319 Mg\n0.000000 0.162526 0.611681 Mg\n0.000000 0.234825 0.825371 Mg\n0.000000 0.771000 0.142042 Mg\n0.000000 0.256331 0.381055 Mg\n0.500000 0.794683 0.633164 Mg\n0.000000 0.617369 0.944208 Mg\n0.000000 0.229066 0.058498 Mg\n0.500000 0.517268 0.075004 Si\n0.500000 0.337651 0.939280 Si\n0.500000 0.072046 0.488444 Si\n0.000000 0.838430 0.488357 Si\n0.000000 0.098223 0.225846 Si\n0.500000 0.791707 0.823605 Si\n0.000000 0.495826 0.668898 Si\n0.000000 0.619028 0.374385 Si\n0.500000 0.586317 0.270323 Si\n0.500000 0.496182 0.770076 Si\n0.000000 0.930820 0.752424 Si\n0.500000 0.299883 0.206066 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2682186640479016,
"density_atomic": 0.051805229940503184,
"volume": 424.66754853257805,
"volume_molar": 11.624580697578711,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -78.48110885999999,
"energy_per_atom": -3.5673231299999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.33310886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1008301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.911000Z",
"spacegroup": 6
},
{
"id": "mp-1227819",
"created_at": "2022-09-04T14:46:24.114455Z",
"structure_string": "Ca8 Al11 Fe1 Si12 O52\n1.0\n5.652627 0.000000 0.000000\n0.000000 10.332644 0.000000\n0.000000 2.463926 16.119843\nCa Al Fe Si O\n8 11 1 12 52\ndirect\n0.500000 0.623250 0.801691 Ca\n0.500000 0.122777 0.301108 Ca\n0.000000 0.876602 0.699483 Ca\n0.000000 0.377446 0.198551 Ca\n0.500000 0.271851 0.881895 Ca\n0.500000 0.773038 0.381500 Ca\n0.000000 0.225633 0.617773 Ca\n0.000000 0.727382 0.118255 Ca\n0.750094 0.999897 0.000088 Al\n0.749109 0.499367 0.498369 Al\n0.249906 0.999897 0.000088 Al\n0.250891 0.499367 0.498369 Al\n0.749438 0.499885 0.000742 Al\n0.749826 0.000873 0.499585 Al\n0.250562 0.499885 0.000742 Al\n0.250174 0.000873 0.499585 Al\n0.000000 0.086328 0.142909 Al\n0.500000 0.913680 0.857130 Al\n0.500000 0.413378 0.356404 Al\n0.000000 0.581145 0.643173 Fe\n0.500000 0.377981 0.669047 Si\n0.500000 0.879086 0.169548 Si\n0.000000 0.120767 0.830554 Si\n0.000000 0.620916 0.330432 Si\n0.000000 0.433507 0.841112 Si\n0.000000 0.934971 0.337492 Si\n0.500000 0.064198 0.662359 Si\n0.500000 0.564862 0.162485 Si\n0.500000 0.726990 0.590826 Si\n0.500000 0.224089 0.091760 Si\n0.000000 0.775621 0.908450 Si\n0.000000 0.275623 0.408045 Si\n0.729939 0.705856 0.653433 O\n0.735597 0.199744 0.152177 O\n0.235652 0.800189 0.848084 O\n0.235341 0.299969 0.347629 O\n0.764348 0.800189 0.848084 O\n0.764659 0.299969 0.347629 O\n0.270061 0.705856 0.653433 O\n0.264403 0.199744 0.152177 O\n0.761616 0.446167 0.896857 O\n0.764228 0.948999 0.394685 O\n0.263835 0.050341 0.605269 O\n0.263574 0.551056 0.105482 O\n0.736165 0.050341 0.605269 O\n0.736426 0.551056 0.105482 O\n0.238384 0.446167 0.896857 O\n0.235772 0.948999 0.394685 O\n0.500000 0.420957 0.758992 O\n0.500000 0.920144 0.259708 O\n0.000000 0.080188 0.740323 O\n0.000000 0.579820 0.239951 O\n0.000000 0.601083 0.523554 O\n0.000000 0.098728 0.029518 O\n0.500000 0.901245 0.970550 O\n0.500000 0.400779 0.469676 O\n0.500000 0.623436 0.520756 O\n0.500000 0.123348 0.020173 O\n0.000000 0.876566 0.979906 O\n0.000000 0.376227 0.479514 O\n0.500000 0.870419 0.530287 O\n0.500000 0.369259 0.032998 O\n0.000000 0.630503 0.967749 O\n0.000000 0.131020 0.467800 O\n0.000000 0.283970 0.817826 O\n0.000000 0.783664 0.317777 O\n0.500000 0.215576 0.682534 O\n0.500000 0.716243 0.182385 O\n0.000000 0.545480 0.761606 O\n0.000000 0.041237 0.254536 O\n0.500000 0.958845 0.745668 O\n0.500000 0.458557 0.245037 O\n0.000000 0.894752 0.540033 O\n0.000000 0.394432 0.041391 O\n0.500000 0.605795 0.959309 O\n0.500000 0.106610 0.458580 O\n0.744524 0.424347 0.615990 O\n0.745959 0.926193 0.117714 O\n0.245927 0.073721 0.882390 O\n0.246969 0.573393 0.381447 O\n0.754073 0.073721 0.882390 O\n0.753031 0.573393 0.381447 O\n0.255476 0.424347 0.615990 O\n0.254041 0.926193 0.117714 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si",
"density": 3.2492085555712302,
"density_atomic": 0.08921886278966115,
"volume": 941.5049393538569,
"volume_molar": 6.749851513124035,
"formula_full": "Ca8 Al11 Fe1 Si12 O52",
"formula_reduced": "Ca8Al11Fe(Si3O13)4",
"formula_anonymous": "AB8C11D12E52",
"energy": -659.91113966,
"energy_per_atom": -7.856084995952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.93113966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8195396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.584000Z",
"spacegroup": 6
}
]
}