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=-formation_energy&page=102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=100",
"results": [
{
"id": "mp-1219311",
"created_at": "2022-09-04T14:39:10.373363Z",
"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sc",
"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-Mn-S-Sc",
"density": 3.3131212224604036,
"density_atomic": 0.045015261721782586,
"volume": 311.00563374544356,
"volume_molar": 13.377997882629053,
"formula_full": "Sc1 Mn2 Ga3 S8",
"formula_reduced": "ScMn2Ga3S8",
"formula_anonymous": "AB2C3D8",
"energy": -81.89333529,
"energy_per_atom": -5.849523949285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.86933529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9920585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.641000Z",
"spacegroup": 6
},
{
"id": "mp-1101034",
"created_at": "2022-09-04T14:39:09.800919Z",
"structure_string": "Ti1 H12 N3 F7\n1.0\n6.354679 -0.297383 3.903572\n1.616501 6.798018 4.292723\n0.168555 0.562832 7.557431\nTi H N F\n1 12 3 7\ndirect\n0.960643 0.510920 0.644030 Ti\n0.003665 0.054661 0.684233 H\n0.166625 0.597725 0.081825 H\n0.959269 0.042656 0.069541 H\n0.529331 0.266285 0.035393 H\n0.117757 0.136166 0.306305 H\n0.328969 0.037085 0.130303 H\n0.230720 0.290796 0.014183 H\n0.759656 0.804921 0.769928 H\n0.296882 0.734863 0.185458 H\n0.912070 0.952832 0.188216 H\n0.796065 0.135000 0.302170 H\n0.114069 0.997192 0.674481 H\n0.399930 0.210745 0.200685 N\n0.263014 0.163382 0.160361 N\n0.845802 0.716472 0.687791 N\n0.144846 0.341091 0.798751 F\n0.404105 0.820428 0.112393 F\n0.198177 0.588893 0.946426 F\n0.804581 0.227764 0.332551 F\n0.130437 0.607757 0.301739 F\n0.751122 0.356611 0.777010 F\n0.499578 0.013048 0.331458 F\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ti",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Ti",
"density": 1.2441205021630222,
"density_atomic": 0.07333757515273528,
"volume": 313.6182230200471,
"volume_molar": 8.211535147512157,
"formula_full": "Ti1 H12 N3 F7",
"formula_reduced": "TiH12N3F7",
"formula_anonymous": "AB3C7D12",
"energy": -113.94006189,
"energy_per_atom": -4.9539157343478255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.62306189000002,
"band_gap": 3.585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.803000Z",
"spacegroup": 1
},
{
"id": "mp-28240",
"created_at": "2022-09-04T14:39:09.804014Z",
"structure_string": "C1 S1 O1\n1.0\n2.776944 -3.293989 0.000000\n2.776944 3.293989 0.000000\n-1.130359 0.000000 4.157412\nC S O\n1 1 1\ndirect\n0.797703 0.797703 0.797703 C\n0.541004 0.541004 0.541004 S\n0.991493 0.991493 0.991493 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"C",
"S",
"O"
],
"chemical_system": "C-O-S",
"density": 1.3115995909281493,
"density_atomic": 0.03944381629023007,
"volume": 76.05754924741086,
"volume_molar": 15.26764224761801,
"formula_full": "C1 S1 O1",
"formula_reduced": "CSO",
"formula_anonymous": "ABC",
"energy": -21.08788008,
"energy_per_atom": -7.0292933600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.89788008,
"band_gap": 4.9077,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.803000Z",
"spacegroup": 160
},
{
"id": "mp-27688",
"created_at": "2022-09-04T14:39:09.805346Z",
"structure_string": "K4 Te2 I12\n1.0\n8.502259 0.000000 0.000000\n0.000000 8.209457 0.000000\n0.000000 8.182151 11.695665\nK Te I\n4 2 12\ndirect\n0.576568 0.725905 0.252560 K\n0.076568 0.274095 0.247440 K\n0.423432 0.274095 0.747440 K\n0.923432 0.725905 0.752560 K\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.993748 0.833628 0.248027 I\n0.493748 0.166372 0.251973 I\n0.006252 0.166372 0.751973 I\n0.506252 0.833628 0.748027 I\n0.695577 0.659654 0.545688 I\n0.195577 0.340346 0.954312 I\n0.304423 0.340346 0.454312 I\n0.804423 0.659654 0.045688 I\n0.706886 0.228730 0.964404 I\n0.206886 0.771270 0.535596 I\n0.293114 0.771270 0.035596 I\n0.793114 0.228730 0.464404 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Te",
"I"
],
"chemical_system": "I-K-Te",
"density": 3.934886535325115,
"density_atomic": 0.022049503866119147,
"volume": 816.3448987012565,
"volume_molar": 27.311910492705046,
"formula_full": "K4 Te2 I12",
"formula_reduced": "K2TeI6",
"formula_anonymous": "AB2C6",
"energy": -47.20830916,
"energy_per_atom": -2.622683842222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.66030916,
"band_gap": 1.7449,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.236000Z",
"spacegroup": 14
},
{
"id": "mp-1104522",
"created_at": "2022-09-04T14:39:09.811994Z",
"structure_string": "Tb1 Mo6 Se8\n1.0\n4.830934 -4.761185 0.000000\n4.830934 4.761185 0.000000\n0.138491 0.000000 6.781418\nTb Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.765847 0.577261 0.440540 Mo\n0.440540 0.765847 0.577261 Mo\n0.577261 0.440540 0.765847 Mo\n0.234153 0.422739 0.559460 Mo\n0.559460 0.234153 0.422739 Mo\n0.422739 0.559460 0.234153 Mo\n0.762845 0.762845 0.762845 Se\n0.237155 0.237155 0.237155 Se\n0.243746 0.628375 0.878262 Se\n0.878262 0.243746 0.628375 Se\n0.628375 0.878262 0.243746 Se\n0.756254 0.371625 0.121738 Se\n0.121738 0.756254 0.371625 Se\n0.371625 0.121738 0.756254 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Tb",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Tb",
"density": 7.272456346586199,
"density_atomic": 0.04808333562331866,
"volume": 311.95839068880133,
"volume_molar": 12.524382266606901,
"formula_full": "Tb1 Mo6 Se8",
"formula_reduced": "Tb(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -111.98389218,
"energy_per_atom": -7.465592812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.20789218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2428973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.585000Z",
"spacegroup": 148
},
{
"id": "mp-780396",
"created_at": "2022-09-04T14:39:09.813275Z",
"structure_string": "Sr4 Ca8 I24\n1.0\n7.298126 0.000000 0.000000\n0.000000 8.093771 0.000000\n0.000000 0.000000 27.059663\nSr Ca I\n4 8 24\ndirect\n0.000000 0.250000 0.378930 Sr\n0.000000 0.750000 0.621070 Sr\n0.500000 0.250000 0.878930 Sr\n0.500000 0.750000 0.121070 Sr\n0.000000 0.250000 0.045717 Ca\n0.000000 0.750000 0.286737 Ca\n0.000000 0.250000 0.713263 Ca\n0.000000 0.750000 0.954283 Ca\n0.500000 0.250000 0.213263 Ca\n0.500000 0.750000 0.786737 Ca\n0.500000 0.250000 0.545717 Ca\n0.500000 0.750000 0.454283 Ca\n0.237164 0.572425 0.036577 I\n0.237164 0.072425 0.963423 I\n0.249599 0.567934 0.207302 I\n0.249599 0.067934 0.792698 I\n0.241662 0.591952 0.371946 I\n0.241662 0.091952 0.628054 I\n0.258338 0.091952 0.128054 I\n0.258338 0.591952 0.871946 I\n0.250401 0.067934 0.292698 I\n0.250401 0.567934 0.707302 I\n0.262836 0.072425 0.463423 I\n0.262836 0.572425 0.536577 I\n0.737164 0.927575 0.536577 I\n0.737164 0.427575 0.463423 I\n0.749599 0.432066 0.292698 I\n0.749599 0.932066 0.707302 I\n0.741662 0.908048 0.871946 I\n0.741662 0.408048 0.128054 I\n0.758338 0.908048 0.371946 I\n0.758338 0.408048 0.628054 I\n0.750401 0.932066 0.207302 I\n0.750401 0.432066 0.792698 I\n0.762836 0.927575 0.036577 I\n0.762836 0.427575 0.963423 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.8613125333664384,
"density_atomic": 0.022522564925156686,
"volume": 1598.3969907348176,
"volume_molar": 26.73825463490413,
"formula_full": "Sr4 Ca8 I24",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -127.07842958,
"energy_per_atom": -3.529956377222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.98242958,
"band_gap": 3.711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.782000Z",
"spacegroup": 60
},
{
"id": "mp-619475",
"created_at": "2022-09-04T14:39:09.823382Z",
"structure_string": "Rb4 Fe4 F16\n1.0\n6.332399 0.000000 0.000000\n0.000000 7.820444 0.000000\n0.000000 0.000000 7.838887\nRb Fe F\n4 4 16\ndirect\n0.450564 0.500000 0.000000 Rb\n0.506682 0.000000 0.000000 Rb\n0.493318 0.500000 0.500000 Rb\n0.549436 0.000000 0.500000 Rb\n0.002700 0.739375 0.744980 Fe\n0.002700 0.260625 0.255020 Fe\n0.997300 0.760625 0.244980 Fe\n0.997300 0.239375 0.755020 Fe\n0.078470 0.512361 0.261041 F\n0.069706 0.750142 0.995244 F\n0.921530 0.012361 0.238959 F\n0.717248 0.682235 0.782992 F\n0.069706 0.249858 0.004756 F\n0.293092 0.777637 0.702000 F\n0.717248 0.317765 0.217008 F\n0.930294 0.749858 0.495244 F\n0.706908 0.277637 0.798000 F\n0.921530 0.987639 0.761041 F\n0.293092 0.222363 0.298000 F\n0.078470 0.487639 0.738959 F\n0.282752 0.182235 0.717008 F\n0.930294 0.250142 0.504756 F\n0.706908 0.722363 0.202000 F\n0.282752 0.817765 0.282992 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"F"
],
"chemical_system": "F-Fe-Rb",
"density": 3.7181554705018347,
"density_atomic": 0.06182400785182172,
"volume": 388.1987084616484,
"volume_molar": 9.740780271692708,
"formula_full": "Rb4 Fe4 F16",
"formula_reduced": "RbFeF4",
"formula_anonymous": "ABC4",
"energy": -136.03193734,
"energy_per_atom": -5.6679973891666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.61593734,
"band_gap": 2.4946,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0036221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.258000Z",
"spacegroup": 18
},
{
"id": "mp-1028353",
"created_at": "2022-09-04T14:39:09.827359Z",
"structure_string": "Cs1 Mg14 Ni1\n1.0\n6.438118 -0.000000 0.000000\n-3.219059 5.575573 0.000000\n0.000000 -0.000000 10.638445\nCs Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154133 0.827066 0.125000 Mg\n0.173468 0.836734 0.625000 Mg\n0.672934 0.345867 0.125000 Mg\n0.663266 0.326532 0.625000 Mg\n0.672934 0.827066 0.125000 Mg\n0.663266 0.836734 0.625000 Mg\n0.331389 0.168611 0.341940 Mg\n0.331389 0.168611 0.908060 Mg\n0.331389 0.662778 0.341940 Mg\n0.331389 0.662778 0.908060 Mg\n0.837222 0.168611 0.341940 Mg\n0.837222 0.168611 0.908060 Mg\n0.833333 0.666667 0.384786 Mg\n0.833333 0.666667 0.865214 Mg\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Ni"
],
"chemical_system": "Cs-Mg-Ni",
"density": 2.3127413399980234,
"density_atomic": 0.04189800954426514,
"volume": 381.8797163406066,
"volume_molar": 14.37333378245003,
"formula_full": "Cs1 Mg14 Ni1",
"formula_reduced": "CsMg14Ni",
"formula_anonymous": "ABC14",
"energy": -25.63900165,
"energy_per_atom": -1.602437603125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.63900165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.757000Z",
"spacegroup": 187
},
{
"id": "mp-1245772",
"created_at": "2022-09-04T14:39:09.834217Z",
"structure_string": "Na4 Mg4 N4\n1.0\n6.637975 0.000000 0.000000\n0.000000 3.745103 0.000000\n0.000000 0.000000 6.207072\nNa Mg N\n4 4 4\ndirect\n0.543191 0.250000 0.845148 Na\n0.043191 0.250000 0.654852 Na\n0.456809 0.750000 0.154852 Na\n0.956809 0.750000 0.345148 Na\n0.644890 0.250000 0.416334 Mg\n0.144890 0.250000 0.083666 Mg\n0.355110 0.750000 0.583666 Mg\n0.855110 0.750000 0.916334 Mg\n0.814266 0.250000 0.111177 N\n0.314266 0.250000 0.388823 N\n0.185734 0.750000 0.888823 N\n0.685734 0.750000 0.611177 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Mg",
"N"
],
"chemical_system": "Mg-N-Na",
"density": 2.638723049647582,
"density_atomic": 0.07776695317632548,
"volume": 154.3071897492462,
"volume_molar": 7.743830141249914,
"formula_full": "Na4 Mg4 N4",
"formula_reduced": "NaMgN",
"formula_anonymous": "ABC",
"energy": -49.35198092,
"energy_per_atom": -4.112665076666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.90798092,
"band_gap": 0.9534999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.615000Z",
"spacegroup": 62
},
{
"id": "mp-1188532",
"created_at": "2022-09-04T14:39:09.890084Z",
"structure_string": "Lu8 S12\n1.0\n3.786572 0.000000 0.000000\n0.000000 10.378732 0.000000\n0.000000 0.000000 10.448394\nLu S\n8 12\ndirect\n0.250000 0.188005 0.493871 Lu\n0.250000 0.311995 0.993871 Lu\n0.750000 0.811995 0.506129 Lu\n0.750000 0.688005 0.006129 Lu\n0.750000 0.494779 0.691282 Lu\n0.750000 0.005221 0.191282 Lu\n0.250000 0.505221 0.308718 Lu\n0.250000 0.994779 0.808718 Lu\n0.250000 0.626792 0.545223 S\n0.250000 0.873208 0.045223 S\n0.750000 0.373208 0.454777 S\n0.750000 0.126792 0.954777 S\n0.750000 0.053345 0.619246 S\n0.750000 0.446655 0.119246 S\n0.250000 0.946655 0.380754 S\n0.250000 0.553345 0.880754 S\n0.250000 0.305129 0.729321 S\n0.250000 0.194871 0.229321 S\n0.750000 0.694871 0.270679 S\n0.750000 0.805129 0.770679 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Lu",
"S"
],
"chemical_system": "Lu-S",
"density": 7.216547684967911,
"density_atomic": 0.04870683812882307,
"volume": 410.61996155658215,
"volume_molar": 12.364056036797633,
"formula_full": "Lu8 S12",
"formula_reduced": "Lu2S3",
"formula_anonymous": "A2B3",
"energy": -132.13829328,
"energy_per_atom": -6.606914664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.10229328,
"band_gap": 0.7199,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.864000Z",
"spacegroup": 62
},
{
"id": "mp-707041",
"created_at": "2022-09-04T14:39:09.841866Z",
"structure_string": "P2 H20 S2 N6 O4\n1.0\n6.926531 0.000000 0.000000\n0.250418 7.096519 0.000000\n0.541592 1.963731 7.633982\nP H S N O\n2 20 2 6 4\ndirect\n0.201868 0.360485 0.220997 P\n0.798132 0.639515 0.779003 P\n0.149487 0.604377 0.967668 H\n0.850513 0.395623 0.032332 H\n0.358836 0.637653 0.057040 H\n0.641164 0.362347 0.942960 H\n0.213413 0.729040 0.583703 H\n0.786587 0.270960 0.416297 H\n0.316242 0.841548 0.388700 H\n0.683758 0.158452 0.611300 H\n0.463512 0.708112 0.547925 H\n0.536488 0.291888 0.452075 H\n0.308332 0.597763 0.447380 H\n0.691668 0.402237 0.552620 H\n0.874362 0.780108 0.374648 H\n0.125638 0.219892 0.625352 H\n0.744778 0.878965 0.993713 H\n0.255222 0.121035 0.006287 H\n0.957430 0.990449 0.247840 H\n0.042570 0.009551 0.752160 H\n0.021892 0.777570 0.198622 H\n0.978108 0.222430 0.801378 H\n0.377367 0.144404 0.125727 S\n0.622633 0.855596 0.874273 S\n0.225627 0.575303 0.079491 N\n0.774373 0.424697 0.920509 N\n0.328063 0.721389 0.493570 N\n0.671937 0.278611 0.506430 N\n0.988791 0.846328 0.296593 N\n0.011209 0.153672 0.703407 N\n0.304584 0.366585 0.383904 O\n0.695416 0.633415 0.616096 O\n0.992359 0.303043 0.233201 O\n0.007641 0.696957 0.766799 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-P-S",
"density": 1.3022335776415879,
"density_atomic": 0.09060801857272668,
"volume": 375.24272725056716,
"volume_molar": 6.646366243144716,
"formula_full": "P2 H20 S2 N6 O4",
"formula_reduced": "PH10SN3O2",
"formula_anonymous": "ABC2D3E10",
"energy": -184.52891375,
"energy_per_atom": -5.427320992647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60891375,
"band_gap": 3.8896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.814000Z",
"spacegroup": 2
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}