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=-updated_at&page=11491",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11489",
"results": [
{
"id": "mp-760007",
"created_at": "2022-09-04T14:39:32.520069Z",
"structure_string": "Hf6 N4 O6\n1.0\n2.020526 -5.271758 0.000000\n2.020526 5.271758 0.000000\n0.000000 0.000000 10.569483\nHf N O\n6 4 6\ndirect\n0.808119 0.191881 0.250000 Hf\n0.856062 0.143938 0.943334 Hf\n0.856062 0.143938 0.556666 Hf\n0.191881 0.808119 0.750000 Hf\n0.143938 0.856062 0.056666 Hf\n0.143938 0.856062 0.443334 Hf\n0.699656 0.300344 0.421053 N\n0.699656 0.300344 0.078947 N\n0.300344 0.699656 0.578947 N\n0.300344 0.699656 0.921053 N\n0.752248 0.247752 0.750000 O\n0.956530 0.043470 0.115973 O\n0.956530 0.043470 0.384027 O\n0.247752 0.752248 0.250000 O\n0.043470 0.956530 0.884027 O\n0.043470 0.956530 0.615973 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 9.019009349336683,
"density_atomic": 0.07105854872654377,
"volume": 225.16643369080285,
"volume_molar": 8.47489973820763,
"formula_full": "Hf6 N4 O6",
"formula_reduced": "Hf3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -172.50468746,
"energy_per_atom": -10.78154296625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.93868746,
"band_gap": 3.2891000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.275000Z",
"spacegroup": 63
},
{
"id": "mp-1039344",
"created_at": "2022-09-04T14:39:32.540776Z",
"structure_string": "Sn3 Bi1\n1.0\n-2.351252 2.351252 5.283086\n2.351252 -2.351252 5.283086\n2.351252 2.351252 -5.283086\nSn Bi\n3 1\ndirect\n0.500000 0.500000 0.000000 Sn\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Bi"
],
"chemical_system": "Bi-Sn",
"density": 8.032234325932897,
"density_atomic": 0.03423843960032425,
"volume": 116.82775403006737,
"volume_molar": 17.588829486093076,
"formula_full": "Sn3 Bi1",
"formula_reduced": "Sn3Bi",
"formula_anonymous": "AB3",
"energy": -15.49048688,
"energy_per_atom": -3.87262172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.49048688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0231408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.270000Z",
"spacegroup": 139
},
{
"id": "mp-1221245",
"created_at": "2022-09-04T14:39:34.768317Z",
"structure_string": "Na8 Co2 Mo6 O24\n1.0\n6.884118 6.402083 0.000000\n-6.884118 6.402083 0.000000\n0.000000 2.779814 6.728474\nNa Co Mo O\n8 2 6 24\ndirect\n0.509855 0.490145 0.000000 Na\n0.489432 0.510568 0.500000 Na\n0.001051 0.997803 0.249715 Na\n0.002197 0.998949 0.750285 Na\n0.234398 0.765602 0.000000 Na\n0.764565 0.235435 0.500000 Na\n0.870481 0.556028 0.625910 Na\n0.443972 0.129519 0.374090 Na\n0.120333 0.448306 0.875050 Co\n0.551694 0.879667 0.124950 Co\n0.219667 0.780333 0.500000 Mo\n0.785712 0.214288 0.000000 Mo\n0.621267 0.840723 0.629119 Mo\n0.159277 0.378733 0.370881 Mo\n0.373993 0.159100 0.874989 Mo\n0.840900 0.626007 0.125011 Mo\n0.242442 0.654107 0.726859 O\n0.345893 0.757558 0.273141 O\n0.740657 0.320163 0.787048 O\n0.679837 0.259343 0.212952 O\n0.503373 0.850848 0.864636 O\n0.149152 0.496627 0.135364 O\n0.501588 0.167587 0.642532 O\n0.832413 0.498412 0.357468 O\n0.643359 0.647774 0.665479 O\n0.352226 0.356641 0.334521 O\n0.332275 0.348955 0.858286 O\n0.651045 0.667725 0.141714 O\n0.540862 0.891432 0.425356 O\n0.108568 0.459138 0.574644 O\n0.458370 0.088989 0.071635 O\n0.911011 0.541630 0.928365 O\n0.795841 0.958346 0.561184 O\n0.041654 0.204159 0.438816 O\n0.206948 0.035339 0.925987 O\n0.964661 0.793052 0.074013 O\n0.039066 0.765403 0.469612 O\n0.234597 0.960934 0.530388 O\n0.982751 0.247384 0.983002 O\n0.752616 0.017249 0.016998 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-Na-O",
"density": 3.531744165025446,
"density_atomic": 0.06744407628101413,
"volume": 593.0839623829233,
"volume_molar": 8.929087759921273,
"formula_full": "Na8 Co2 Mo6 O24",
"formula_reduced": "Na4Co(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -289.73976255,
"energy_per_atom": -7.243494063750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.76376255,
"band_gap": 2.6495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.270000Z",
"spacegroup": 5
},
{
"id": "mp-1048765",
"created_at": "2022-09-04T14:39:14.430668Z",
"structure_string": "Mg2 Sb4 O12\n1.0\n5.215519 0.000000 0.000000\n0.000000 5.428868 0.000000\n0.000000 0.000000 7.574682\nMg Sb O\n2 4 12\ndirect\n0.520138 0.320830 0.500000 Mg\n0.020138 0.679170 0.000000 Mg\n0.502587 0.757767 0.749203 Sb\n0.002587 0.242233 0.750797 Sb\n0.002587 0.242233 0.249203 Sb\n0.502587 0.757767 0.250797 Sb\n0.672652 0.072777 0.315874 O\n0.172652 0.927223 0.184126 O\n0.801003 0.542823 0.687875 O\n0.301003 0.457177 0.812125 O\n0.301003 0.457177 0.187875 O\n0.801003 0.542823 0.312125 O\n0.172652 0.927223 0.815874 O\n0.672652 0.072777 0.684126 O\n0.140833 0.211599 0.500000 O\n0.640833 0.788401 0.000000 O\n0.396811 0.690952 0.500000 O\n0.896811 0.309048 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.633731108941034,
"density_atomic": 0.08392692012724502,
"volume": 214.47230486606045,
"volume_molar": 7.175457827916939,
"formula_full": "Mg2 Sb4 O12",
"formula_reduced": "Mg(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -116.62736893,
"energy_per_atom": -6.479298273888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.38336893,
"band_gap": 1.5252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.269000Z",
"spacegroup": 31
},
{
"id": "mp-780528",
"created_at": "2022-09-04T14:39:26.228458Z",
"structure_string": "Na12 Cr4 C8 S2 O32\n1.0\n0.000000 7.047701 7.047701\n7.047701 0.000000 7.047701\n7.047701 7.047701 0.000000\nNa Cr C S O\n12 4 8 2 32\ndirect\n0.285481 0.285481 0.714519 Na\n0.964519 0.535481 0.535481 Na\n0.285481 0.714519 0.285481 Na\n0.714519 0.285481 0.714519 Na\n0.535481 0.964519 0.964519 Na\n0.535481 0.535481 0.964519 Na\n0.714519 0.285481 0.285481 Na\n0.714519 0.714519 0.285481 Na\n0.535481 0.964519 0.535481 Na\n0.964519 0.535481 0.964519 Na\n0.285481 0.714519 0.714519 Na\n0.964519 0.964519 0.535481 Na\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.286858 0.904381 0.904381 C\n0.904381 0.286858 0.904381 C\n0.904381 0.904381 0.904381 C\n0.904381 0.904381 0.286858 C\n0.345619 0.345619 0.963142 C\n0.345619 0.345619 0.345619 C\n0.345619 0.963142 0.345619 C\n0.963142 0.345619 0.345619 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.227791 0.486655 0.323979 O\n0.961575 0.323979 0.486655 O\n0.288425 0.022209 0.926021 O\n0.022209 0.288424 0.763345 O\n0.288424 0.763345 0.022209 O\n0.561405 0.561405 0.315785 O\n0.926021 0.022209 0.763345 O\n0.561405 0.561405 0.561405 O\n0.561405 0.315785 0.561405 O\n0.926021 0.288425 0.022209 O\n0.763345 0.288424 0.926021 O\n0.315785 0.561405 0.561405 O\n0.022209 0.926021 0.288424 O\n0.763345 0.926021 0.022209 O\n0.926021 0.763345 0.288424 O\n0.486655 0.227791 0.961576 O\n0.763345 0.022209 0.288424 O\n0.323979 0.486655 0.961576 O\n0.486655 0.323979 0.227791 O\n0.227791 0.323979 0.961575 O\n0.934215 0.688595 0.688595 O\n0.486655 0.961576 0.323979 O\n0.323979 0.961576 0.227791 O\n0.688595 0.688595 0.688595 O\n0.688595 0.934215 0.688595 O\n0.323979 0.227791 0.486655 O\n0.688595 0.688595 0.934215 O\n0.961576 0.486655 0.227791 O\n0.227791 0.961576 0.486655 O\n0.961576 0.227791 0.323979 O\n0.288424 0.926021 0.763345 O\n0.022209 0.763345 0.926021 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Na-O-S",
"density": 2.74192975613575,
"density_atomic": 0.08284295573313519,
"volume": 700.11987726316,
"volume_molar": 7.2693456030218515,
"formula_full": "Na12 Cr4 C8 S2 O32",
"formula_reduced": "Na6Cr2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -414.40577018,
"energy_per_atom": -7.144927072068965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.42577018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.268000Z",
"spacegroup": 203
},
{
"id": "mp-571215",
"created_at": "2022-09-04T14:39:43.068163Z",
"structure_string": "Ca4 Sb8 Pd6\n1.0\n-2.257630 2.257630 21.148487\n2.257630 -2.257630 21.148487\n2.257630 2.257630 -21.148487\nCa Sb Pd\n4 8 6\ndirect\n0.812524 0.812524 0.000000 Ca\n0.187476 0.187476 0.000000 Ca\n0.944515 0.944515 0.000000 Ca\n0.055485 0.055485 0.000000 Ca\n0.618222 0.118222 0.500000 Sb\n0.715581 0.715581 0.000000 Sb\n0.881778 0.381778 0.500000 Sb\n0.537242 0.537242 0.000000 Sb\n0.381778 0.881778 0.500000 Sb\n0.462758 0.462758 0.000000 Sb\n0.118222 0.618222 0.500000 Sb\n0.284419 0.284419 0.000000 Sb\n0.653917 0.653917 0.000000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.346083 0.346083 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"Pd"
],
"chemical_system": "Ca-Pd-Sb",
"density": 6.8279675447222665,
"density_atomic": 0.041747231115718125,
"volume": 431.16631975199124,
"volume_molar": 14.425245936209219,
"formula_full": "Ca4 Sb8 Pd6",
"formula_reduced": "Ca2Sb4Pd3",
"formula_anonymous": "A2B3C4",
"energy": -86.92823183,
"energy_per_atom": -4.829346212777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.39223182999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.267000Z",
"spacegroup": 139
},
{
"id": "mp-1223947",
"created_at": "2022-09-04T14:39:27.047882Z",
"structure_string": "K5 Yb1 Mo4 O16\n1.0\n-3.069074 -5.315792 0.000000\n6.227479 -3.595437 6.939095\n-3.117959 1.800154 6.943309\nK Yb Mo O\n5 1 4 16\ndirect\n0.500000 0.310278 0.127805 K\n0.000000 0.813996 0.621881 K\n0.500000 0.689722 0.872195 K\n0.000000 0.186004 0.378119 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Yb\n0.000000 0.598170 0.218004 Mo\n0.500000 0.110437 0.695750 Mo\n0.000000 0.401830 0.781996 Mo\n0.500000 0.889563 0.304250 Mo\n0.500000 0.173071 0.887328 O\n0.000000 0.705466 0.361582 O\n0.500000 0.826929 0.112672 O\n0.000000 0.294534 0.638418 O\n0.247688 0.493938 0.265282 O\n0.736196 0.002666 0.701753 O\n0.752312 0.493938 0.265282 O\n0.263804 0.002666 0.701753 O\n0.000000 0.707458 0.991137 O\n0.500000 0.260024 0.498393 O\n0.752312 0.506062 0.734718 O\n0.263804 0.997334 0.298247 O\n0.247688 0.506062 0.734718 O\n0.736196 0.997334 0.298247 O\n0.000000 0.292542 0.008863 O\n0.500000 0.739976 0.501607 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Yb",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Yb",
"density": 3.641213531466765,
"density_atomic": 0.056544247319472,
"volume": 459.81689088726176,
"volume_molar": 10.65031554134097,
"formula_full": "K5 Yb1 Mo4 O16",
"formula_reduced": "K5Yb(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -187.59866697,
"energy_per_atom": -7.215333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.79866697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.263000Z",
"spacegroup": 10
},
{
"id": "mp-10086",
"created_at": "2022-09-04T14:39:34.508820Z",
"structure_string": "Y2 S2 F2\n1.0\n3.795994 0.000000 0.000000\n0.000000 3.795994 0.000000\n0.000000 0.000000 6.885179\nY S F\n2 2 2\ndirect\n0.000000 0.500000 0.228949 Y\n0.500000 0.000000 0.771051 Y\n0.000000 0.500000 0.643308 S\n0.500000 0.000000 0.356692 S\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"S",
"F"
],
"chemical_system": "F-S-Y",
"density": 4.685387002914227,
"density_atomic": 0.060476267632986566,
"volume": 99.21247184783806,
"volume_molar": 9.957857843586968,
"formula_full": "Y2 S2 F2",
"formula_reduced": "YSF",
"formula_anonymous": "ABC",
"energy": -44.80761534,
"energy_per_atom": -7.46793589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.87761534,
"band_gap": 1.3132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.262000Z",
"spacegroup": 129
},
{
"id": "mp-1245828",
"created_at": "2022-09-04T14:39:16.918531Z",
"structure_string": "Ce3 Sn1 N1\n1.0\n5.878219 0.000000 0.000000\n0.000000 5.878219 0.000000\n0.000000 0.000000 5.878219\nCe Sn N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"N"
],
"chemical_system": "Ce-N-Sn",
"density": 4.521554301822287,
"density_atomic": 0.024616863514311475,
"volume": 203.11279692854276,
"volume_molar": 24.463477065219603,
"formula_full": "Ce3 Sn1 N1",
"formula_reduced": "Ce3SnN",
"formula_anonymous": "ABC3",
"energy": -23.73254902,
"energy_per_atom": -4.746509804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.37154902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8073011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.262000Z",
"spacegroup": 221
},
{
"id": "mp-754591",
"created_at": "2022-09-04T14:39:11.184428Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.753400 0.000000 0.000000\n-0.069983 5.722068 0.000000\n-0.046780 -0.537358 7.910011\nFe O F\n6 4 8\ndirect\n0.451166 0.670358 0.186843 Fe\n0.548834 0.329642 0.813157 Fe\n0.500000 0.000000 0.500000 Fe\n0.997871 0.146766 0.142842 Fe\n0.000000 0.500000 0.500000 Fe\n0.002129 0.853234 0.857158 Fe\n0.209075 0.863582 0.070593 O\n0.293460 0.687852 0.406553 O\n0.706540 0.312148 0.593447 O\n0.790925 0.136418 0.929407 O\n0.184949 0.205656 0.389092 F\n0.202104 0.534634 0.737892 F\n0.292191 0.051210 0.736867 F\n0.308032 0.371906 0.064870 F\n0.707809 0.948790 0.263133 F\n0.691968 0.628094 0.935130 F\n0.815051 0.794344 0.610908 F\n0.797896 0.465366 0.262108 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.25313769775341,
"density_atomic": 0.0836638876418405,
"volume": 215.14658841885037,
"volume_molar": 7.198016886067237,
"formula_full": "Fe6 O4 F8",
"formula_reduced": "Fe3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -124.84582096,
"energy_per_atom": -6.935878942222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.86582095999998,
"band_gap": 0.9697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.261000Z",
"spacegroup": 2
},
{
"id": "mp-976838",
"created_at": "2022-09-04T14:39:26.646365Z",
"structure_string": "Ni6 Au2\n1.0\n2.619247 -4.536668 0.000000\n2.619247 4.536668 0.000000\n0.000000 0.000000 4.254187\nNi Au\n6 2\ndirect\n0.158754 0.317508 0.250000 Ni\n0.682492 0.841246 0.250000 Ni\n0.158754 0.841246 0.250000 Ni\n0.841246 0.682492 0.750000 Ni\n0.317508 0.158754 0.750000 Ni\n0.841246 0.158754 0.750000 Ni\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"Au"
],
"chemical_system": "Au-Ni",
"density": 12.25412626448095,
"density_atomic": 0.07912795865123241,
"volume": 101.10206476147228,
"volume_molar": 7.610635814002773,
"formula_full": "Ni6 Au2",
"formula_reduced": "Ni3Au",
"formula_anonymous": "AB3",
"energy": -40.39100508,
"energy_per_atom": -5.048875635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.39100508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2857809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.261000Z",
"spacegroup": 194
},
{
"id": "mp-849991",
"created_at": "2022-09-04T14:39:49.997678Z",
"structure_string": "Li24 Fe12 F48\n1.0\n7.492188 0.000000 0.000000\n0.000000 8.789590 0.000000\n0.000000 8.692933 15.611924\nLi Fe F\n24 12 48\ndirect\n0.653078 0.154649 0.911319 Li\n0.234146 0.141254 0.912374 Li\n0.830518 0.821535 0.258599 Li\n0.247761 0.807748 0.269577 Li\n0.669697 0.522291 0.576821 Li\n0.256663 0.542769 0.572965 Li\n0.756663 0.457231 0.927035 Li\n0.169697 0.477709 0.923179 Li\n0.747761 0.192252 0.230423 Li\n0.330518 0.178465 0.241401 Li\n0.734146 0.858746 0.587626 Li\n0.153078 0.845351 0.588681 Li\n0.846922 0.154649 0.411319 Li\n0.265854 0.141254 0.412374 Li\n0.669482 0.821535 0.758599 Li\n0.252239 0.807748 0.769577 Li\n0.830303 0.522291 0.076821 Li\n0.243337 0.542769 0.072965 Li\n0.743337 0.457231 0.427035 Li\n0.330303 0.477709 0.423179 Li\n0.752239 0.192252 0.730423 Li\n0.169482 0.178465 0.741401 Li\n0.765854 0.858746 0.087626 Li\n0.346922 0.845351 0.088681 Li\n0.956294 0.824496 0.415473 Fe\n0.953079 0.553450 0.734718 Fe\n0.053291 0.162408 0.085607 Fe\n0.453079 0.446550 0.765282 Fe\n0.553291 0.837592 0.414393 Fe\n0.456294 0.175504 0.084527 Fe\n0.543706 0.824496 0.915473 Fe\n0.446709 0.162408 0.585607 Fe\n0.546921 0.553450 0.234718 Fe\n0.946709 0.837592 0.914393 Fe\n0.046921 0.446550 0.265282 Fe\n0.043706 0.175504 0.584527 Fe\n0.553465 0.933680 0.120309 F\n0.926594 0.921523 0.147705 F\n0.768346 0.621312 0.465581 F\n0.035371 0.738729 0.332498 F\n0.400400 0.716432 0.366568 F\n0.690298 0.328046 0.790507 F\n0.238540 0.064087 0.031033 F\n0.290247 0.396126 0.695040 F\n0.466657 0.673057 0.539159 F\n0.588809 0.275945 0.969117 F\n0.775182 0.610341 0.644742 F\n0.250958 0.046936 0.189102 F\n0.275182 0.389659 0.855258 F\n0.750958 0.953064 0.310898 F\n0.088809 0.724055 0.530883 F\n0.966657 0.326943 0.960841 F\n0.790247 0.603874 0.804960 F\n0.190298 0.671954 0.709493 F\n0.738540 0.935913 0.468967 F\n0.900400 0.283568 0.133432 F\n0.535371 0.261271 0.167502 F\n0.268346 0.378688 0.034419 F\n0.426594 0.078477 0.352295 F\n0.053465 0.066320 0.379691 F\n0.946535 0.933680 0.620309 F\n0.573406 0.921523 0.647705 F\n0.731654 0.621312 0.965581 F\n0.464629 0.738729 0.832498 F\n0.099600 0.716432 0.866568 F\n0.261460 0.064087 0.531033 F\n0.809702 0.328046 0.290507 F\n0.209753 0.396126 0.195040 F\n0.033343 0.673057 0.039159 F\n0.911191 0.275945 0.469117 F\n0.249042 0.046936 0.689102 F\n0.724818 0.610341 0.144742 F\n0.749042 0.953064 0.810898 F\n0.224818 0.389659 0.355258 F\n0.411191 0.724055 0.030883 F\n0.533343 0.326943 0.460841 F\n0.709753 0.603874 0.304960 F\n0.761460 0.935913 0.968967 F\n0.309702 0.671954 0.209493 F\n0.599600 0.283568 0.633432 F\n0.964629 0.261271 0.667502 F\n0.231654 0.378688 0.534419 F\n0.073406 0.078477 0.852295 F\n0.446535 0.066320 0.879691 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.824344183348241,
"density_atomic": 0.08170442419990781,
"volume": 1028.096101558412,
"volume_molar": 7.370642188561921,
"formula_full": "Li24 Fe12 F48",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -476.49966591,
"energy_per_atom": -5.672615070357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.25166591,
"band_gap": 2.6491,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0044488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.257000Z",
"spacegroup": 14
}
]
}