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=created_at&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=33",
"results": [
{
"id": "mp-22162",
"created_at": "2022-09-04T14:39:06.233168Z",
"structure_string": "Yb4 Ni4 Sn4\n1.0\n4.451372 0.000000 0.000000\n0.000000 7.162295 0.000000\n0.000000 0.000000 7.631562\nYb Ni Sn\n4 4 4\ndirect\n0.250000 0.975462 0.815764 Yb\n0.750000 0.024538 0.184236 Yb\n0.250000 0.475462 0.684236 Yb\n0.750000 0.524538 0.315764 Yb\n0.750000 0.293805 0.895718 Ni\n0.250000 0.206195 0.395718 Ni\n0.750000 0.793805 0.604282 Ni\n0.250000 0.706195 0.104282 Ni\n0.250000 0.832234 0.423970 Sn\n0.750000 0.667766 0.923970 Sn\n0.250000 0.332234 0.076030 Sn\n0.750000 0.167766 0.576030 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Yb",
"density": 9.56681647478549,
"density_atomic": 0.04931984633423396,
"volume": 243.30976051055828,
"volume_molar": 12.210380217303928,
"formula_full": "Yb4 Ni4 Sn4",
"formula_reduced": "YbNiSn",
"formula_anonymous": "ABC",
"energy": -52.28455256,
"energy_per_atom": -4.3570460466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.28455256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.936000Z",
"spacegroup": 62
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.5672878933321917,
"density_atomic": 0.0794213002444001,
"volume": 465.8699855849921,
"volume_molar": 7.582526024464847,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.89026867,
"energy_per_atom": -7.510547801891892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.55226867,
"band_gap": 1.263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-1187533",
"created_at": "2022-09-04T14:39:06.239863Z",
"structure_string": "Tl1 Ge1 O3\n1.0\n3.862735 0.000000 0.000000\n0.000000 3.862735 0.000000\n0.000000 0.000000 3.862735\nTl Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Ge",
"O"
],
"chemical_system": "Ge-O-Tl",
"density": 9.364324257859888,
"density_atomic": 0.0867531514416786,
"volume": 57.634793859463905,
"volume_molar": 6.941696825905506,
"formula_full": "Tl1 Ge1 O3",
"formula_reduced": "TlGeO3",
"formula_anonymous": "ABC3",
"energy": -28.66981484,
"energy_per_atom": -5.733962968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.60881484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.201000Z",
"spacegroup": 221
},
{
"id": "mp-1047801",
"created_at": "2022-09-04T14:39:06.244784Z",
"structure_string": "Mg2 P6 W6 O26\n1.0\n6.692321 0.000000 0.000000\n0.000000 7.919906 0.000000\n0.000000 1.603582 10.339989\nMg P W O\n2 6 6 26\ndirect\n0.750000 0.396099 0.181595 Mg\n0.250000 0.603901 0.818405 Mg\n0.250000 0.783798 0.508217 P\n0.750000 0.216202 0.491783 P\n0.250000 0.266490 0.765107 P\n0.750000 0.733510 0.234893 P\n0.750000 0.676117 0.896843 P\n0.250000 0.323883 0.103157 P\n0.250000 0.642655 0.206410 W\n0.750000 0.357345 0.793590 W\n0.250000 0.232286 0.434119 W\n0.500000 0.000000 0.000000 W\n0.750000 0.767714 0.565881 W\n0.000000 0.000000 0.000000 W\n0.750000 0.634544 0.754591 O\n0.568653 0.256847 0.397839 O\n0.250000 0.196065 0.639806 O\n0.551744 0.771494 0.910553 O\n0.750000 0.340271 0.592691 O\n0.750000 0.113614 0.897269 O\n0.250000 0.659729 0.407309 O\n0.051744 0.228506 0.089447 O\n0.250000 0.968228 0.436892 O\n0.750000 0.031772 0.563108 O\n0.072779 0.388285 0.784880 O\n0.250000 0.886386 0.102731 O\n0.572779 0.611715 0.215120 O\n0.750000 0.492036 0.977597 O\n0.750000 0.803935 0.360194 O\n0.448256 0.228506 0.089447 O\n0.931347 0.256847 0.397839 O\n0.431347 0.743153 0.602161 O\n0.427221 0.388285 0.784880 O\n0.250000 0.365456 0.245409 O\n0.750000 0.891117 0.123147 O\n0.250000 0.108883 0.876853 O\n0.927221 0.611715 0.215120 O\n0.948256 0.771494 0.910553 O\n0.068653 0.743153 0.602161 O\n0.250000 0.507964 0.022403 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"P",
"W",
"O"
],
"chemical_system": "Mg-O-P-W",
"density": 5.312908011436249,
"density_atomic": 0.07298659842533158,
"volume": 548.0458174923951,
"volume_molar": 8.251022639671184,
"formula_full": "Mg2 P6 W6 O26",
"formula_reduced": "MgP3W3O13",
"formula_anonymous": "AB3C3D13",
"energy": -334.15853917999993,
"energy_per_atom": -8.353963479499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.66853918,
"band_gap": 0.9504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0004262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.331000Z",
"spacegroup": 11
},
{
"id": "mp-1099299",
"created_at": "2022-09-04T14:39:06.246067Z",
"structure_string": "Mg6 Cd1 Sn1\n1.0\n3.130515 -5.590514 0.000000\n3.130515 5.590514 0.000000\n0.000000 0.000000 5.209602\nMg Cd Sn\n6 1 1\ndirect\n0.165632 0.336801 0.000000 Mg\n0.663199 0.834368 0.000000 Mg\n0.667210 0.332790 0.000000 Mg\n0.336502 0.170069 0.500000 Mg\n0.829931 0.663498 0.500000 Mg\n0.831544 0.168456 0.500000 Mg\n0.344467 0.655533 0.500000 Cd\n0.161514 0.838486 0.000000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Sn"
],
"chemical_system": "Cd-Mg-Sn",
"density": 3.432668996337232,
"density_atomic": 0.04387204890943289,
"volume": 182.34844733408218,
"volume_molar": 13.726600215166119,
"formula_full": "Mg6 Cd1 Sn1",
"formula_reduced": "Mg6CdSn",
"formula_anonymous": "ABC6",
"energy": -14.97371588,
"energy_per_atom": -1.871714485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.97371588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.816000Z",
"spacegroup": 38
},
{
"id": "mp-1212983",
"created_at": "2022-09-04T14:39:06.246487Z",
"structure_string": "Er16 Mg4 Ge16\n1.0\n7.172791 0.000000 0.000000\n0.000000 7.717218 0.000000\n0.000000 0.000000 14.458651\nEr Mg Ge\n16 4 16\ndirect\n0.008929 0.182689 0.094535 Er\n0.991071 0.817311 0.905465 Er\n0.491071 0.682689 0.905465 Er\n0.991071 0.817311 0.594535 Er\n0.508929 0.317311 0.094535 Er\n0.008929 0.182689 0.405465 Er\n0.508929 0.317311 0.405465 Er\n0.491071 0.682689 0.594535 Er\n0.330872 0.177223 0.626581 Er\n0.669128 0.822777 0.373419 Er\n0.169128 0.677223 0.373419 Er\n0.669128 0.822777 0.126581 Er\n0.830872 0.322777 0.626581 Er\n0.330872 0.177223 0.873419 Er\n0.830872 0.322777 0.873419 Er\n0.169128 0.677223 0.126581 Er\n0.160880 0.515712 0.750000 Mg\n0.839120 0.484288 0.250000 Mg\n0.339120 0.015712 0.250000 Mg\n0.660880 0.984288 0.750000 Mg\n0.024910 0.091646 0.750000 Ge\n0.975090 0.908354 0.250000 Ge\n0.475090 0.591646 0.250000 Ge\n0.524910 0.408354 0.750000 Ge\n0.172086 0.465892 0.536175 Ge\n0.827914 0.534108 0.463825 Ge\n0.327914 0.965892 0.463825 Ge\n0.827914 0.534108 0.036175 Ge\n0.672086 0.034108 0.536175 Ge\n0.172086 0.465892 0.963825 Ge\n0.672086 0.034108 0.963825 Ge\n0.327914 0.965892 0.036175 Ge\n0.289274 0.861059 0.750000 Ge\n0.710726 0.138941 0.250000 Ge\n0.210726 0.361059 0.250000 Ge\n0.789274 0.638941 0.750000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Ge"
],
"chemical_system": "Er-Ge-Mg",
"density": 8.165518566525613,
"density_atomic": 0.044980655556507924,
"volume": 800.3440491162744,
"volume_molar": 13.388290333907106,
"formula_full": "Er16 Mg4 Ge16",
"formula_reduced": "Er4MgGe4",
"formula_anonymous": "AB4C4",
"energy": -182.03776888,
"energy_per_atom": -5.056604691111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03776888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.819000Z",
"spacegroup": 62
},
{
"id": "mp-998969",
"created_at": "2022-09-04T14:39:06.246651Z",
"structure_string": "Ti2 H2\n1.0\n1.438791 -2.492058 0.000000\n1.438791 2.492058 0.000000\n0.000000 0.000000 5.263294\nTi H\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"H"
],
"chemical_system": "H-Ti",
"density": 4.300528662991119,
"density_atomic": 0.10597819234109361,
"volume": 37.74361414965349,
"volume_molar": 5.682433930008526,
"formula_full": "Ti2 H2",
"formula_reduced": "TiH",
"formula_anonymous": "AB",
"energy": -23.47420761,
"energy_per_atom": -5.8685519025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.11620761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.223000Z",
"spacegroup": 194
},
{
"id": "mp-21331",
"created_at": "2022-09-04T14:39:06.248611Z",
"structure_string": "K2 Rb1 Gd1 V2 O8\n1.0\n3.034372 -5.255686 0.000000\n3.034372 5.255686 0.000000\n0.000000 0.000000 7.852686\nK Rb Gd V O\n2 1 1 2 8\ndirect\n0.666667 0.333333 0.799826 K\n0.333333 0.666667 0.200174 K\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.251845 V\n0.333333 0.666667 0.748155 V\n0.824365 0.175635 0.174088 O\n0.824365 0.648731 0.174088 O\n0.351269 0.175635 0.174088 O\n0.648731 0.824365 0.825912 O\n0.175635 0.351269 0.825912 O\n0.175635 0.824365 0.825912 O\n0.333333 0.666667 0.533534 O\n0.666667 0.333333 0.466466 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Rb",
"Gd",
"V",
"O"
],
"chemical_system": "Gd-K-O-Rb-V",
"density": 3.6516633602295614,
"density_atomic": 0.05589610877025434,
"volume": 250.46466217430572,
"volume_molar": 10.773810364425119,
"formula_full": "K2 Rb1 Gd1 V2 O8",
"formula_reduced": "K2RbGdV2O8",
"formula_anonymous": "ABC2D2E8",
"energy": -113.04033522,
"energy_per_atom": -8.074309658571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.14433522,
"band_gap": 3.1889000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0030812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.848000Z",
"spacegroup": 164
},
{
"id": "mp-760377",
"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.018378269861188,
"density_atomic": 0.07963515836413376,
"volume": 163.24447978815053,
"volume_molar": 7.5621633505939805,
"formula_full": "Li2 Nb1 P2 O8",
"formula_reduced": "Li2Nb(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -99.48786023,
"energy_per_atom": -7.652912325384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.99186023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.419000Z",
"spacegroup": 147
},
{
"id": "mp-1043764",
"created_at": "2022-09-04T14:39:06.259198Z",
"structure_string": "Ti2 Bi2 P6 O24\n1.0\n9.000601 -0.033015 -0.023023\n4.724995 7.660700 -0.023023\n4.724995 2.625808 7.196666\nTi Bi P O\n2 2 6 24\ndirect\n0.139399 0.139399 0.139399 Ti\n0.639399 0.639399 0.639399 Ti\n0.354370 0.354370 0.354370 Bi\n0.854370 0.854370 0.854370 Bi\n0.033268 0.455417 0.754164 P\n0.455417 0.754164 0.033268 P\n0.754164 0.033268 0.455417 P\n0.254164 0.955417 0.533268 P\n0.533268 0.254164 0.955417 P\n0.955417 0.533268 0.254164 P\n0.118297 0.528544 0.276662 O\n0.276662 0.118297 0.528544 O\n0.057343 0.283140 0.929178 O\n0.528544 0.276662 0.118297 O\n0.028544 0.618297 0.776662 O\n0.220311 0.429398 0.590795 O\n0.283140 0.929178 0.057343 O\n0.429398 0.590795 0.220311 O\n0.217161 0.998883 0.365416 O\n0.590795 0.220311 0.429398 O\n0.090795 0.929398 0.720311 O\n0.365416 0.217161 0.998883 O\n0.618297 0.776662 0.028544 O\n0.929178 0.057343 0.283140 O\n0.429178 0.783140 0.557343 O\n0.776662 0.028544 0.618297 O\n0.557343 0.429178 0.783140 O\n0.720311 0.090795 0.929398 O\n0.783140 0.557343 0.429178 O\n0.998883 0.365416 0.217161 O\n0.498883 0.717161 0.865416 O\n0.929398 0.720311 0.090795 O\n0.717161 0.865416 0.498883 O\n0.865416 0.498883 0.717161 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Ti",
"density": 3.609765156940093,
"density_atomic": 0.06821354890176425,
"volume": 498.4347031843206,
"volume_molar": 8.828364536014115,
"formula_full": "Ti2 Bi2 P6 O24",
"formula_reduced": "TiBi(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -260.51060588,
"energy_per_atom": -7.662076643529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.02260588,
"band_gap": 0.2206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.425000Z",
"spacegroup": 161
},
{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Se"
],
"chemical_system": "Fe-Rb-Se",
"density": 4.495597991849958,
"density_atomic": 0.03742502231370125,
"volume": 320.64109139106154,
"volume_molar": 16.09121488164164,
"formula_full": "Rb2 Fe4 Se6",
"formula_reduced": "RbFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.72341589999999,
"energy_per_atom": -5.476951324999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.8914159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1149745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.151000Z",
"spacegroup": 63
},
{
"id": "mp-1290773",
"created_at": "2022-09-04T14:39:06.263549Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.2548760621181776,
"density_atomic": 0.07193433676158695,
"volume": 528.2595448950057,
"volume_molar": 8.37171930834543,
"formula_full": "Li2 Fe4 C8 O24",
"formula_reduced": "LiFe2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -294.95861428,
"energy_per_atom": -7.762068796842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.44661428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0379104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.056000Z",
"spacegroup": 1
}
]
}