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_magnetic&page=1765",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=1763",
"results": [
{
"id": "mp-754909",
"created_at": "2022-09-04T14:41:23.195957Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n-2.295100 2.295100 3.691529\n2.295100 -2.295100 3.691529\n2.295100 2.295100 -3.691529\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.750000 0.500000 B\n0.153783 0.699987 0.126051 O\n0.972268 0.846217 0.546203 O\n0.573936 0.027732 0.873949 O\n0.300013 0.426064 0.453797 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.8328357209218846,
"density_atomic": 0.08999710475736655,
"volume": 77.78027991980517,
"volume_molar": 6.691482771846689,
"formula_full": "Li1 V1 B1 O4",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy": -55.34988822,
"energy_per_atom": -7.907126888571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.90188822,
"band_gap": 1.3048000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.540000Z",
"spacegroup": 82
},
{
"id": "mp-983590",
"created_at": "2022-09-04T14:41:16.381653Z",
"structure_string": "Be3 Fe1\n1.0\n3.240938 0.000000 0.000000\n0.000000 3.240938 0.000000\n0.000000 0.000000 3.240938\nBe Fe\n3 1\ndirect\n0.000000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Be",
"Fe"
],
"chemical_system": "Be-Fe",
"density": 4.042916502750371,
"density_atomic": 0.11750269363413404,
"volume": 34.04177279930897,
"volume_molar": 5.125108687934447,
"formula_full": "Be3 Fe1",
"formula_reduced": "Be3Fe",
"formula_anonymous": "AB3",
"energy": -20.52420885,
"energy_per_atom": -5.1310522125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.52420885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5706236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.570000Z",
"spacegroup": 221
},
{
"id": "mp-1184495",
"created_at": "2022-09-04T14:41:23.206329Z",
"structure_string": "Gd1 Mg1 Hg2\n1.0\n0.000000 3.617538 3.617538\n3.617538 0.000000 3.617538\n3.617538 3.617538 0.000000\nGd Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Hg"
],
"chemical_system": "Gd-Hg-Mg",
"density": 10.220000091060605,
"density_atomic": 0.0422464956708273,
"volume": 94.68240942791715,
"volume_molar": 14.254769926771704,
"formula_full": "Gd1 Mg1 Hg2",
"formula_reduced": "GdMgHg2",
"formula_anonymous": "ABC2",
"energy": -18.12003334,
"energy_per_atom": -4.530008335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.12003334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8844921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.882000Z",
"spacegroup": 225
},
{
"id": "mp-1191456",
"created_at": "2022-09-04T14:41:19.714973Z",
"structure_string": "Sm2 Mn3 Cu9 P7\n1.0\n3.752092 0.000000 0.000000\n0.000000 9.314470 0.000000\n0.000000 4.564814 8.190495\nSm Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.664810 0.666487 Sm\n0.500000 0.335884 0.328981 Sm\n0.500000 0.786213 0.129305 Mn\n0.500000 0.121530 0.086456 Mn\n0.500000 0.086547 0.791829 Mn\n0.000000 0.570534 0.379949 Cu\n0.000000 0.381925 0.047965 Cu\n0.000000 0.048954 0.568276 Cu\n0.000000 0.840763 0.882706 Cu\n0.000000 0.879249 0.281929 Cu\n0.000000 0.274868 0.841543 Cu\n0.500000 0.614850 0.958406 Cu\n0.500000 0.959482 0.426371 Cu\n0.500000 0.429389 0.613487 Cu\n0.000000 0.600115 0.123968 P\n0.000000 0.127202 0.274313 P\n0.000000 0.287121 0.588489 P\n0.500000 0.880991 0.708335 P\n0.500000 0.710636 0.404019 P\n0.500000 0.401958 0.886923 P\n0.000000 0.996977 0.010263 P\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sm",
"Mn",
"Cu",
"P"
],
"chemical_system": "Cu-Mn-P-Sm",
"density": 7.276062832399078,
"density_atomic": 0.07336307363575108,
"volume": 286.2475487908994,
"volume_molar": 8.20868110011316,
"formula_full": "Sm2 Mn3 Cu9 P7",
"formula_reduced": "Sm2Mn3Cu9P7",
"formula_anonymous": "A2B3C7D9",
"energy": -120.26603411,
"energy_per_atom": -5.726954005238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.26603411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6271245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.255000Z",
"spacegroup": 6
},
{
"id": "mp-755377",
"created_at": "2022-09-04T14:41:23.208961Z",
"structure_string": "Fe4 O4 F6\n1.0\n2.561903 5.058739 0.000000\n-2.561903 5.058739 0.000000\n0.000000 2.359540 6.632052\nFe O F\n4 4 6\ndirect\n0.310585 0.299869 0.378519 Fe\n0.700131 0.689415 0.121481 Fe\n0.299869 0.310585 0.878519 Fe\n0.689415 0.700131 0.621481 Fe\n0.549493 0.878903 0.358886 O\n0.878903 0.549493 0.858886 O\n0.121097 0.450507 0.141114 O\n0.450507 0.121097 0.641114 O\n0.067552 0.685170 0.464776 F\n0.685170 0.067552 0.964776 F\n0.622778 0.377222 0.250000 F\n0.377222 0.622778 0.750000 F\n0.314830 0.932448 0.035224 F\n0.932448 0.314830 0.535224 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.87711773201756,
"density_atomic": 0.08144138711368126,
"volume": 171.9027695397412,
"volume_molar": 7.394447680015443,
"formula_full": "Fe4 O4 F6",
"formula_reduced": "Fe2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -92.87629207,
"energy_per_atom": -6.634020862142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33229207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.917000Z",
"spacegroup": 15
},
{
"id": "mp-1013922",
"created_at": "2022-09-04T14:41:23.214767Z",
"structure_string": "Li4 Cr8 P8 O36\n1.0\n6.325550 0.000000 0.000000\n0.000000 7.609371 0.000000\n0.000000 0.000000 13.892544\nLi Cr P O\n4 8 8 36\ndirect\n0.750000 0.946516 0.770647 Li\n0.750000 0.553484 0.270647 Li\n0.250001 0.446515 0.729353 Li\n0.250001 0.053484 0.229353 Li\n0.750000 0.351361 0.881553 Cr\n0.250001 0.648639 0.118447 Cr\n0.250001 0.851361 0.618447 Cr\n0.750000 0.148639 0.381553 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250001 0.351402 0.935321 P\n0.750000 0.648598 0.064680 P\n0.750000 0.851402 0.564679 P\n0.250001 0.148599 0.435321 P\n0.750000 0.390717 0.693974 P\n0.750000 0.109283 0.193974 P\n0.250001 0.890717 0.806026 P\n0.250001 0.609282 0.306026 P\n0.045660 0.593882 0.366991 O\n0.545659 0.406117 0.633009 O\n0.954340 0.093882 0.133009 O\n0.454340 0.906118 0.866991 O\n0.954340 0.406117 0.633009 O\n0.454340 0.593882 0.366991 O\n0.045660 0.906118 0.866991 O\n0.545659 0.093882 0.133009 O\n0.250001 0.334898 0.485120 O\n0.750000 0.665103 0.514880 O\n0.750000 0.834897 0.014879 O\n0.250001 0.165103 0.985120 O\n0.750000 0.144179 0.951406 O\n0.250001 0.855821 0.048593 O\n0.250001 0.644179 0.548593 O\n0.750000 0.355822 0.451407 O\n0.750000 0.217011 0.755224 O\n0.250001 0.782989 0.244777 O\n0.250001 0.717011 0.744776 O\n0.750000 0.282990 0.255223 O\n0.440649 0.135882 0.368148 O\n0.940649 0.864118 0.631852 O\n0.559351 0.635881 0.131852 O\n0.059351 0.364118 0.868148 O\n0.559351 0.864118 0.631852 O\n0.059351 0.135882 0.368148 O\n0.440649 0.364118 0.868148 O\n0.940649 0.635881 0.131852 O\n0.750000 0.511412 0.984802 O\n0.250001 0.028362 0.722859 O\n0.250001 0.471637 0.222859 O\n0.750000 0.528362 0.777141 O\n0.750000 0.988588 0.484802 O\n0.250001 0.011412 0.515198 O\n0.250001 0.488587 0.015197 O\n0.750000 0.971638 0.277141 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1475212923674953,
"density_atomic": 0.08374505925238397,
"volume": 668.6961654804232,
"volume_molar": 7.191040061063146,
"formula_full": "Li4 Cr8 P8 O36",
"formula_reduced": "LiCr2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -447.30461123,
"energy_per_atom": -7.987582343392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.58061123,
"band_gap": 0.6364999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.151000Z",
"spacegroup": 62
},
{
"id": "mp-1193870",
"created_at": "2022-09-04T14:41:16.682935Z",
"structure_string": "Mg2 Cl4 O24\n1.0\n-4.357452 0.000000 -1.992764\n5.192013 0.000000 -5.268446\n0.000000 -16.232812 0.000000\nMg Cl O\n2 4 24\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.194159 0.533728 0.765937 Cl\n0.305841 0.966272 0.265937 Cl\n0.805841 0.466272 0.234063 Cl\n0.694159 0.033728 0.734063 Cl\n0.400166 0.732951 0.542496 O\n0.099834 0.767049 0.042496 O\n0.599834 0.267049 0.457504 O\n0.900166 0.232951 0.957504 O\n0.363454 0.297830 0.620674 O\n0.136546 0.202170 0.120674 O\n0.636546 0.702170 0.379326 O\n0.863454 0.797830 0.879326 O\n0.097039 0.400939 0.441092 O\n0.402961 0.099061 0.941092 O\n0.902961 0.599061 0.558908 O\n0.597039 0.900939 0.058908 O\n0.137809 0.602191 0.245293 O\n0.362191 0.897809 0.745293 O\n0.862191 0.397809 0.754707 O\n0.637809 0.102191 0.254707 O\n0.366790 0.748462 0.030031 O\n0.133210 0.751538 0.530031 O\n0.633210 0.251538 0.969969 O\n0.866790 0.248462 0.469969 O\n0.302850 0.373211 0.117905 O\n0.197150 0.126789 0.617905 O\n0.697150 0.626789 0.882095 O\n0.802850 0.873211 0.382095 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 1.7643559121235595,
"density_atomic": 0.05549299656142141,
"volume": 540.6087589232102,
"volume_molar": 10.852073474414926,
"formula_full": "Mg2 Cl4 O24",
"formula_reduced": "Mg(ClO6)2",
"formula_anonymous": "AB2C12",
"energy": -131.09270904,
"energy_per_atom": -4.369756968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.09270904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0617654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.821000Z",
"spacegroup": 14
},
{
"id": "mp-1176319",
"created_at": "2022-09-04T14:41:20.312534Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.909220 0.000000 0.000000\n-0.058767 5.140778 0.000000\n-0.572633 -1.587452 19.225734\nLi Mn Co O\n9 2 5 16\ndirect\n0.013233 0.621383 0.872163 Li\n0.487468 0.748909 0.756756 Li\n0.990108 0.877478 0.627185 Li\n0.481935 0.998219 0.496071 Li\n0.996361 0.127908 0.373857 Li\n0.503891 0.247209 0.249575 Li\n0.004653 0.377482 0.125393 Li\n0.512917 0.494694 0.995654 Li\n0.499548 0.132988 0.877059 Li\n0.010554 0.011610 0.996814 Mn\n0.491984 0.374087 0.625288 Mn\n0.999785 0.228547 0.759540 Co\n0.980877 0.508281 0.497754 Co\n0.492426 0.626237 0.374542 Co\n0.008469 0.740901 0.250560 Co\n0.513520 0.872744 0.125387 Co\n0.498240 0.835350 0.946093 O\n0.001160 0.946231 0.806629 O\n0.495213 0.098435 0.685310 O\n0.979911 0.209598 0.567593 O\n0.483746 0.341132 0.436277 O\n0.033943 0.450886 0.314923 O\n0.520537 0.572675 0.190081 O\n0.030220 0.717878 0.065190 O\n0.507365 0.428399 0.807197 O\n0.004676 0.537836 0.678662 O\n0.482402 0.661926 0.563313 O\n0.949583 0.804615 0.435300 O\n0.499888 0.908663 0.311665 O\n0.997111 0.042843 0.186273 O\n0.523555 0.165520 0.057914 O\n0.004726 0.289344 0.943981 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.175417732514511,
"density_atomic": 0.11129140746929787,
"volume": 287.5334289291641,
"volume_molar": 5.411146194427757,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.89494028,
"energy_per_atom": -6.49671688375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.37694028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3847136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.326000Z",
"spacegroup": 1
},
{
"id": "mp-1105092",
"created_at": "2022-09-04T14:41:20.329382Z",
"structure_string": "Eu6 P8\n1.0\n0.000000 7.028031 8.466805\n2.841995 0.000000 8.466805\n2.841995 7.028031 0.000000\nEu P\n6 8\ndirect\n0.507223 0.992777 0.992777 Eu\n0.257223 0.742777 0.742777 Eu\n0.915268 0.419234 0.087800 Eu\n0.577698 0.087800 0.419234 Eu\n0.162200 0.672302 0.334732 Eu\n0.830766 0.334732 0.672302 Eu\n0.993029 0.665592 0.830950 P\n0.510429 0.830950 0.665592 P\n0.419050 0.739571 0.256971 P\n0.584408 0.256971 0.739571 P\n0.922177 0.578902 0.409265 P\n0.089656 0.409265 0.578902 P\n0.840735 0.160344 0.327823 P\n0.671098 0.327823 0.160344 P\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Eu",
"P"
],
"chemical_system": "Eu-P",
"density": 5.692998523817127,
"density_atomic": 0.04139248541496006,
"volume": 338.22564312458815,
"volume_molar": 14.548874510984257,
"formula_full": "Eu6 P8",
"formula_reduced": "Eu3P4",
"formula_anonymous": "A3B4",
"energy": -119.51853719999998,
"energy_per_atom": -8.53703837142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.51853719999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9978515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.557000Z",
"spacegroup": 43
},
{
"id": "mp-778791",
"created_at": "2022-09-04T14:41:23.219662Z",
"structure_string": "Fe8 O2 F14\n1.0\n-4.794805 0.001320 3.252897\n-0.001033 9.617568 -3.245138\n-4.803079 -0.005215 -3.262125\nFe O F\n8 2 14\ndirect\n0.634782 0.255528 0.839762 Fe\n0.868863 0.750704 0.624896 Fe\n0.245069 0.502150 0.749969 Fe\n0.754318 0.494486 0.261813 Fe\n0.504792 0.994676 0.470755 Fe\n0.385727 0.754876 0.131642 Fe\n0.116811 0.257741 0.375868 Fe\n0.982599 0.991470 0.009737 Fe\n0.805429 0.341310 0.495347 O\n0.589486 0.904920 0.218001 O\n0.843333 0.391996 0.951207 F\n0.910026 0.150544 0.793481 F\n0.572316 0.858574 0.720980 F\n0.338485 0.344530 0.959833 F\n0.891994 0.096643 0.318311 F\n0.641831 0.604305 0.551784 F\n0.399473 0.095784 0.789540 F\n0.116595 0.909090 0.678385 F\n0.344565 0.402744 0.448891 F\n0.682997 0.647261 0.023348 F\n0.165673 0.650029 0.532756 F\n0.438175 0.155319 0.255500 F\n0.072845 0.849419 0.226326 F\n0.159506 0.601233 0.050770 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.11129533054423,
"density_atomic": 0.07978811629665268,
"volume": 300.7966739152966,
"volume_molar": 7.547666293573902,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy": -162.36232545,
"energy_per_atom": -6.765096893749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.47232545,
"band_gap": 1.3306000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.674000Z",
"spacegroup": 1
},
{
"id": "mp-1045558",
"created_at": "2022-09-04T14:41:23.257370Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.816982 0.000000 0.000000\n-0.119660 6.083405 0.000000\n-2.846044 -2.961005 4.528862\nMg Mn O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.769822 0.808218 0.069812 O\n0.246965 0.757528 0.965173 O\n0.754315 0.211425 0.495913 O\n0.240174 0.216666 0.488653 O\n0.245685 0.788575 0.504087 O\n0.753035 0.242472 0.034827 O\n0.759826 0.783334 0.511347 O\n0.230178 0.191782 0.930188 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.106790121827598,
"density_atomic": 0.08735635368151365,
"volume": 160.26309947690365,
"volume_molar": 6.893763883455686,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -110.73404174,
"energy_per_atom": -7.909574409999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.56604174,
"band_gap": 0.0857000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.691000Z",
"spacegroup": 2
},
{
"id": "mp-760781",
"created_at": "2022-09-04T14:41:23.473248Z",
"structure_string": "Li12 Ag6 F24\n1.0\n5.433448 -7.104897 0.000000\n5.433448 7.104897 0.000000\n-3.857073 0.000000 8.070000\nLi Ag F\n12 6 24\ndirect\n0.285545 0.098877 0.854300 Li\n0.145700 0.714455 0.901123 Li\n0.389236 0.549730 0.811062 Li\n0.450270 0.188938 0.610764 Li\n0.901123 0.145700 0.714455 Li\n0.188938 0.610764 0.450270 Li\n0.811062 0.389236 0.549730 Li\n0.098877 0.854300 0.285545 Li\n0.549730 0.811062 0.389236 Li\n0.610764 0.450270 0.188938 Li\n0.854300 0.285545 0.098877 Li\n0.714455 0.901123 0.145700 Li\n0.816846 0.531302 0.885868 Ag\n0.531302 0.885868 0.816846 Ag\n0.114132 0.183154 0.468698 Ag\n0.885868 0.816846 0.531302 Ag\n0.468698 0.114132 0.183154 Ag\n0.183154 0.468698 0.114132 Ag\n0.261150 0.567770 0.945504 F\n0.068995 0.043692 0.713441 F\n0.286559 0.931005 0.956308 F\n0.432230 0.054496 0.738850 F\n0.956308 0.286559 0.931005 F\n0.615190 0.718869 0.923080 F\n0.336702 0.333155 0.678387 F\n0.321613 0.663298 0.666845 F\n0.666845 0.321613 0.663298 F\n0.923080 0.615190 0.718869 F\n0.281131 0.076920 0.384810 F\n0.945504 0.261150 0.567770 F\n0.054496 0.738850 0.432230 F\n0.718869 0.923080 0.615190 F\n0.076920 0.384810 0.281131 F\n0.333155 0.678387 0.336702 F\n0.678387 0.336702 0.333155 F\n0.663298 0.666845 0.321613 F\n0.384810 0.281131 0.076920 F\n0.043692 0.713441 0.068995 F\n0.567770 0.945504 0.261150 F\n0.713441 0.068995 0.043692 F\n0.931005 0.956308 0.286559 F\n0.738850 0.432230 0.054496 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.1620331585123242,
"density_atomic": 0.06740815782657161,
"volume": 623.0699866929759,
"volume_molar": 8.933845626658162,
"formula_full": "Li12 Ag6 F24",
"formula_reduced": "Li2AgF4",
"formula_anonymous": "AB2C4",
"energy": -186.06721664,
"energy_per_atom": -4.430171824761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.97921664000003,
"band_gap": 0.5616999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.060544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.634000Z",
"spacegroup": 148
}
]
}