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=12091",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12089",
"results": [
{
"id": "mp-643898",
"created_at": "2022-09-04T14:45:25.414298Z",
"structure_string": "Ca2 P4 H4 O14\n1.0\n4.067951 3.747361 0.000000\n-4.067951 3.747361 0.000000\n0.000000 1.841985 9.729042\nCa P H O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.223254 0.451172 0.190391 P\n0.548828 0.776746 0.309609 P\n0.776746 0.548828 0.809609 P\n0.451172 0.223254 0.690391 P\n0.920839 0.506234 0.348148 H\n0.493766 0.079161 0.151852 H\n0.079161 0.493766 0.651852 H\n0.506234 0.920839 0.848148 H\n0.270067 0.224728 0.123213 O\n0.775272 0.729933 0.376787 O\n0.729933 0.775272 0.876787 O\n0.224728 0.270067 0.623213 O\n0.026134 0.367597 0.325101 O\n0.632403 0.973866 0.174899 O\n0.973866 0.632403 0.674899 O\n0.367597 0.026134 0.825101 O\n0.148962 0.668112 0.104894 O\n0.331888 0.851038 0.395106 O\n0.851038 0.331888 0.895106 O\n0.668112 0.148962 0.604894 O\n0.476171 0.523829 0.250000 O\n0.523829 0.476171 0.750000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.4188354307803017,
"density_atomic": 0.08091143844539725,
"volume": 296.6206071864153,
"volume_molar": 7.4428793699719185,
"formula_full": "Ca2 P4 H4 O14",
"formula_reduced": "CaP2H2O7",
"formula_anonymous": "AB2C2D7",
"energy": -170.49275705,
"energy_per_atom": -7.103864877083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.87475705,
"band_gap": 5.706,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.743000Z",
"spacegroup": 15
},
{
"id": "mp-1206589",
"created_at": "2022-09-04T14:45:26.144720Z",
"structure_string": "Dy4 Fe2 Si4\n1.0\n2.069612 5.250302 0.000000\n-2.069612 5.250302 0.000000\n0.000000 4.880940 8.707971\nDy Fe Si\n4 2 4\ndirect\n0.999150 0.999150 0.328512 Dy\n0.000850 0.000850 0.671488 Dy\n0.811548 0.811548 0.109354 Dy\n0.188452 0.188452 0.890646 Dy\n0.727980 0.727980 0.623086 Fe\n0.272020 0.272020 0.376914 Fe\n0.655201 0.655201 0.435690 Si\n0.344799 0.344799 0.564310 Si\n0.500797 0.500797 0.126041 Si\n0.499203 0.499203 0.873959 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"Si"
],
"chemical_system": "Dy-Fe-Si",
"density": 7.6693091093669885,
"density_atomic": 0.05284206871661337,
"volume": 189.24315877239744,
"volume_molar": 11.39648939994406,
"formula_full": "Dy4 Fe2 Si4",
"formula_reduced": "Dy2FeSi2",
"formula_anonymous": "AB2C2",
"energy": -63.78559324,
"energy_per_atom": -6.378559323999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.06959324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0286689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.474000Z",
"spacegroup": 12
},
{
"id": "mp-1204537",
"created_at": "2022-09-04T14:45:25.398895Z",
"structure_string": "Na4 Dy4 P8 H8 C4 O28\n1.0\n15.160641 0.000000 0.000000\n0.000000 6.615420 0.000000\n0.000000 0.164055 6.716555\nNa Dy P H C O\n4 4 8 8 4 28\ndirect\n0.527704 0.860727 0.203855 Na\n0.027704 0.639273 0.796145 Na\n0.472296 0.139273 0.796145 Na\n0.972296 0.360727 0.203855 Na\n0.397584 0.403228 0.325283 Dy\n0.897584 0.096772 0.674717 Dy\n0.602416 0.596772 0.674717 Dy\n0.102416 0.903228 0.325283 Dy\n0.592100 0.368667 0.181645 P\n0.092100 0.131333 0.818355 P\n0.407900 0.631333 0.818355 P\n0.907900 0.868667 0.181645 P\n0.338994 0.897555 0.467482 P\n0.838994 0.602445 0.532518 P\n0.661006 0.102445 0.532518 P\n0.161006 0.397555 0.467482 P\n0.700524 0.106109 0.177740 H\n0.200524 0.393891 0.822260 H\n0.299476 0.893891 0.822260 H\n0.799476 0.606109 0.177740 H\n0.738766 0.321403 0.302749 H\n0.238766 0.178597 0.697251 H\n0.261234 0.678597 0.697251 H\n0.761234 0.821403 0.302749 H\n0.681836 0.220530 0.286815 C\n0.181836 0.279470 0.713185 C\n0.318164 0.779470 0.713185 C\n0.818164 0.720530 0.286815 C\n0.396088 0.753076 0.347650 O\n0.896088 0.746924 0.652350 O\n0.603912 0.246924 0.652350 O\n0.103912 0.253076 0.347650 O\n0.557780 0.523222 0.333688 O\n0.057780 0.976778 0.666312 O\n0.442220 0.476778 0.666312 O\n0.942220 0.023222 0.333688 O\n0.387817 0.098386 0.502490 O\n0.887817 0.401614 0.497510 O\n0.612183 0.901614 0.497510 O\n0.112183 0.598386 0.502490 O\n0.247109 0.933793 0.375683 O\n0.747109 0.566207 0.624317 O\n0.752891 0.066207 0.624317 O\n0.252891 0.433793 0.375683 O\n0.514130 0.222589 0.140407 O\n0.014130 0.277411 0.859593 O\n0.485870 0.777411 0.859593 O\n0.985870 0.722589 0.140407 O\n0.626316 0.478743 0.992853 O\n0.126316 0.021257 0.007147 O\n0.373684 0.521257 0.007147 O\n0.873684 0.978743 0.992853 O\n0.338720 0.170048 0.089676 O\n0.838720 0.329952 0.910324 O\n0.661280 0.829952 0.910324 O\n0.161280 0.670048 0.089676 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Dy",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Dy-H-Na-O-P",
"density": 3.6824023625476703,
"density_atomic": 0.0831316625036464,
"volume": 673.6302187814863,
"volume_molar": 7.244099995878046,
"formula_full": "Na4 Dy4 P8 H8 C4 O28",
"formula_reduced": "NaDyP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.82608832,
"energy_per_atom": -6.8897515771428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.59008832,
"band_gap": 0.4580999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0020254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.028000Z",
"spacegroup": 14
},
{
"id": "mp-554493",
"created_at": "2022-09-04T14:45:25.584575Z",
"structure_string": "Bi2 As2 Pb2 O10\n1.0\n2.812351 6.700381 0.000000\n-2.812351 6.700381 0.000000\n0.000000 2.688265 6.725180\nBi As Pb O\n2 2 2 10\ndirect\n0.013488 0.013488 0.750118 Bi\n0.986512 0.986512 0.249882 Bi\n0.664850 0.664850 0.348292 As\n0.335150 0.335150 0.651708 As\n0.337852 0.337852 0.120143 Pb\n0.662148 0.662148 0.879857 Pb\n0.198301 0.198301 0.704905 O\n0.889648 0.394048 0.226946 O\n0.801699 0.801699 0.295095 O\n0.591041 0.591041 0.598552 O\n0.605952 0.110352 0.773054 O\n0.394048 0.889648 0.226946 O\n0.763895 0.236105 0.000000 O\n0.236105 0.763895 0.000000 O\n0.408959 0.408959 0.401448 O\n0.110352 0.605952 0.773054 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Bi",
"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-O-Pb",
"density": 7.483203633174507,
"density_atomic": 0.06312727653915522,
"volume": 253.45620589343605,
"volume_molar": 9.539680927411334,
"formula_full": "Bi2 As2 Pb2 O10",
"formula_reduced": "BiAsPbO5",
"formula_anonymous": "ABCD5",
"energy": -101.57944869,
"energy_per_atom": -6.348715543125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.70944869,
"band_gap": 2.2678,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.455000Z",
"spacegroup": 12
},
{
"id": "mp-675614",
"created_at": "2022-09-04T14:45:25.586420Z",
"structure_string": "K2 In12 Se19\n1.0\n7.276797 -7.029019 0.000000\n7.276797 7.029019 0.000000\n0.487119 0.000000 10.105523\nK In Se\n2 12 19\ndirect\n0.164548 0.164548 0.164548 K\n0.835452 0.835452 0.835452 K\n0.701104 0.124471 0.223259 In\n0.520544 0.186117 0.572808 In\n0.124471 0.223259 0.701104 In\n0.776741 0.298896 0.875529 In\n0.813883 0.427192 0.479456 In\n0.427192 0.479456 0.813883 In\n0.572808 0.520544 0.186117 In\n0.186117 0.572808 0.520544 In\n0.223259 0.701104 0.124471 In\n0.875529 0.776741 0.298896 In\n0.479456 0.813883 0.427192 In\n0.298896 0.875529 0.776741 In\n0.905270 0.023596 0.340026 Se\n0.463456 0.102582 0.342400 Se\n0.659974 0.094730 0.976404 Se\n0.772709 0.212441 0.624956 Se\n0.375044 0.227291 0.787559 Se\n0.102582 0.342400 0.463456 Se\n0.023596 0.340026 0.905270 Se\n0.787559 0.375044 0.227291 Se\n0.342400 0.463456 0.102582 Se\n0.500000 0.500000 0.500000 Se\n0.657600 0.536544 0.897418 Se\n0.212441 0.624956 0.772709 Se\n0.976404 0.659974 0.094730 Se\n0.897418 0.657600 0.536544 Se\n0.624956 0.772709 0.212441 Se\n0.227291 0.787559 0.375044 Se\n0.340026 0.905270 0.023596 Se\n0.536544 0.897418 0.657600 Se\n0.094730 0.976404 0.659974 Se\n",
"nsites": 33,
"nelements": 3,
"elements": [
"K",
"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 4.7486140167709925,
"density_atomic": 0.031922005823012224,
"volume": 1033.7696253476233,
"volume_molar": 18.865170294714705,
"formula_full": "K2 In12 Se19",
"formula_reduced": "K2In12Se19",
"formula_anonymous": "A2B12C19",
"energy": -130.12203373,
"energy_per_atom": -3.943091931212121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.15403373,
"band_gap": 0.8127999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.611000Z",
"spacegroup": 148
},
{
"id": "mp-1214337",
"created_at": "2022-09-04T14:45:25.587644Z",
"structure_string": "Be12 Tl8 Ni8 F48\n1.0\n10.111220 0.000000 0.000000\n0.000000 10.111220 0.000000\n0.000000 0.000000 10.111220\nBe Tl Ni F\n12 8 8 48\ndirect\n0.020456 0.213274 0.375721 Be\n0.479544 0.786726 0.875721 Be\n0.979544 0.713274 0.124279 Be\n0.375721 0.020456 0.213274 Be\n0.520456 0.286726 0.624279 Be\n0.875721 0.479544 0.786726 Be\n0.124279 0.979544 0.713274 Be\n0.624279 0.520456 0.286726 Be\n0.213274 0.375721 0.020456 Be\n0.713274 0.124279 0.979544 Be\n0.286726 0.624279 0.520456 Be\n0.786726 0.875721 0.479544 Be\n0.048778 0.048778 0.048778 Tl\n0.451222 0.951222 0.548778 Tl\n0.951222 0.548778 0.451222 Tl\n0.548778 0.451222 0.951222 Tl\n0.816689 0.816689 0.816689 Tl\n0.683311 0.183311 0.316689 Tl\n0.183311 0.316689 0.683311 Tl\n0.316689 0.683311 0.183311 Tl\n0.335781 0.335781 0.335781 Ni\n0.164219 0.664219 0.835781 Ni\n0.664219 0.835781 0.164219 Ni\n0.835781 0.164219 0.664219 Ni\n0.600256 0.600256 0.600256 Ni\n0.899744 0.399744 0.100256 Ni\n0.399744 0.100256 0.899744 Ni\n0.100256 0.899744 0.399744 Ni\n0.012585 0.066076 0.328945 F\n0.487415 0.933924 0.828945 F\n0.987415 0.566076 0.171055 F\n0.328945 0.012585 0.066076 F\n0.512585 0.433924 0.671055 F\n0.828945 0.487415 0.933924 F\n0.171055 0.987415 0.566076 F\n0.671055 0.512585 0.433924 F\n0.066076 0.328945 0.012585 F\n0.566076 0.171055 0.987415 F\n0.433924 0.671055 0.512585 F\n0.933924 0.828945 0.487415 F\n0.266955 0.495916 0.435909 F\n0.233045 0.504084 0.935909 F\n0.733045 0.995916 0.064091 F\n0.435909 0.266955 0.495916 F\n0.766955 0.004084 0.564091 F\n0.935909 0.233045 0.504084 F\n0.064091 0.733045 0.995916 F\n0.564091 0.766955 0.004084 F\n0.495916 0.435909 0.266955 F\n0.995916 0.064091 0.733045 F\n0.004084 0.564091 0.766955 F\n0.504084 0.935909 0.233045 F\n0.045953 0.805722 0.230644 F\n0.454047 0.194278 0.730644 F\n0.954047 0.305722 0.269356 F\n0.230644 0.045953 0.805722 F\n0.545953 0.694278 0.769356 F\n0.730644 0.454047 0.194278 F\n0.269356 0.954047 0.305722 F\n0.769356 0.545953 0.694278 F\n0.805722 0.230644 0.045953 F\n0.305722 0.269356 0.954047 F\n0.694278 0.769356 0.545953 F\n0.194278 0.730644 0.454047 F\n0.165750 0.254416 0.402474 F\n0.334250 0.745584 0.902474 F\n0.834250 0.754416 0.097526 F\n0.402474 0.165750 0.254416 F\n0.665750 0.245584 0.597526 F\n0.902474 0.334250 0.745584 F\n0.097526 0.834250 0.754416 F\n0.597526 0.665750 0.245584 F\n0.254416 0.402474 0.165750 F\n0.754416 0.097526 0.834250 F\n0.245584 0.597526 0.665750 F\n0.745584 0.902474 0.334250 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Be",
"Tl",
"Ni",
"F"
],
"chemical_system": "Be-F-Ni-Tl",
"density": 5.019314419564139,
"density_atomic": 0.07351956227504511,
"volume": 1033.7384724309877,
"volume_molar": 8.191208671061563,
"formula_full": "Be12 Tl8 Ni8 F48",
"formula_reduced": "Be3Tl2Ni2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -419.26837114,
"energy_per_atom": -5.5166890939473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.76437114,
"band_gap": 5.4318,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.809000Z",
"spacegroup": 198
},
{
"id": "mp-759019",
"created_at": "2022-09-04T14:45:25.638527Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n11.028296 0.000000 0.000000\n0.000000 5.034638 0.000000\n0.000000 0.013048 6.117514\nLi Co Si O\n6 4 4 16\ndirect\n0.085565 0.568893 0.756813 Li\n0.585565 0.431107 0.243187 Li\n0.922562 0.917980 0.249045 Li\n0.414755 0.065376 0.249606 Li\n0.422562 0.082020 0.750955 Li\n0.914755 0.934624 0.750394 Li\n0.668074 0.922010 0.992889 Co\n0.168074 0.077990 0.007111 Co\n0.328773 0.575026 0.500128 Co\n0.828773 0.424974 0.499872 Co\n0.331050 0.580816 0.996273 Si\n0.831050 0.419184 0.003727 Si\n0.664273 0.922813 0.496847 Si\n0.164273 0.077187 0.503153 Si\n0.399530 0.476130 0.769063 O\n0.903292 0.525900 0.777536 O\n0.333247 0.907677 0.000200 O\n0.193224 0.462091 0.990774 O\n0.693224 0.537909 0.009226 O\n0.833247 0.092323 0.999800 O\n0.899530 0.523870 0.230937 O\n0.403292 0.474100 0.222464 O\n0.089801 0.000190 0.282993 O\n0.591716 0.031375 0.277921 O\n0.678978 0.595762 0.478906 O\n0.178978 0.404238 0.521094 O\n0.306950 0.955663 0.498812 O\n0.806950 0.044337 0.501188 O\n0.091716 0.968625 0.722079 O\n0.589801 0.999810 0.717007 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.156717864367336,
"density_atomic": 0.08832214733557596,
"volume": 339.6656547085112,
"volume_molar": 6.818381279974038,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -212.62790524,
"energy_per_atom": -7.087596841333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.08390524,
"band_gap": 0.1249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.306000Z",
"spacegroup": 4
},
{
"id": "mp-1226498",
"created_at": "2022-09-04T14:45:25.651647Z",
"structure_string": "Ce1 Pr1 Al4\n1.0\n0.000000 4.002717 4.002717\n4.002717 0.000000 4.002717\n4.002717 4.002717 0.000000\nCe Pr Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Pr\n0.624613 0.624613 0.126161 Al\n0.624613 0.126161 0.624613 Al\n0.126161 0.624613 0.624613 Al\n0.624613 0.624613 0.624613 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"Al"
],
"chemical_system": "Al-Ce-Pr",
"density": 5.0355626322407945,
"density_atomic": 0.04677961008527991,
"volume": 128.26100921025022,
"volume_molar": 12.873430858063056,
"formula_full": "Ce1 Pr1 Al4",
"formula_reduced": "CePrAl4",
"formula_anonymous": "ABC4",
"energy": -28.43606792,
"energy_per_atom": -4.739344653333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.43606792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5362618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.059000Z",
"spacegroup": 216
},
{
"id": "mp-1299552",
"created_at": "2022-09-04T14:45:25.727627Z",
"structure_string": "K2 Mn2 Sn6 O16\n1.0\n-0.000766 -0.000369 3.231554\n-10.565688 -0.090115 0.002479\n-0.087417 -10.512120 0.000873\nK Mn Sn O\n2 2 6 16\ndirect\n0.509770 0.989209 0.002710 K\n0.990519 0.489213 0.502873 K\n0.003528 0.165390 0.651834 Mn\n0.496536 0.665275 0.151788 Mn\n0.480277 0.328442 0.842136 Sn\n0.019684 0.828402 0.342110 Sn\n0.003611 0.651860 0.841521 Sn\n0.496348 0.151830 0.341594 Sn\n0.981720 0.357694 0.163896 Sn\n0.518308 0.857748 0.663838 Sn\n0.502039 0.665491 0.962369 O\n0.997880 0.165528 0.462457 O\n0.479936 0.332430 0.039544 O\n0.020041 0.832450 0.539524 O\n0.981751 0.457309 0.834402 O\n0.517881 0.957295 0.334451 O\n0.960940 0.547081 0.162707 O\n0.539083 0.047143 0.662715 O\n0.977699 0.198294 0.844646 O\n0.522497 0.698265 0.344671 O\n0.069423 0.799122 0.149245 O\n0.430466 0.299234 0.649242 O\n0.484242 0.349872 0.299827 O\n0.015760 0.849903 0.799789 O\n0.507525 0.657782 0.705029 O\n0.992536 0.157738 0.205081 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Mn",
"Sn",
"O"
],
"chemical_system": "K-Mn-O-Sn",
"density": 5.350071892054451,
"density_atomic": 0.07244437508822431,
"volume": 358.89604911819094,
"volume_molar": 8.312778946144691,
"formula_full": "K2 Mn2 Sn6 O16",
"formula_reduced": "KMnSn3O8",
"formula_anonymous": "ABC3D8",
"energy": -177.82631766,
"energy_per_atom": -6.839473756153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.49831766,
"band_gap": 0.7946999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9998278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.940000Z",
"spacegroup": 7
},
{
"id": "mp-780974",
"created_at": "2022-09-04T14:45:25.423112Z",
"structure_string": "Fe10 O11 F9\n1.0\n4.725903 0.000000 0.000000\n0.198238 4.722877 0.000000\n0.099294 0.078631 15.423549\nFe O F\n10 11 9\ndirect\n0.008693 0.989620 0.998505 Fe\n0.967193 0.020204 0.194332 Fe\n0.019416 0.000421 0.405814 Fe\n0.001831 0.041208 0.601494 Fe\n0.000051 0.038377 0.800662 Fe\n0.541650 0.521017 0.095551 Fe\n0.489734 0.466574 0.494029 Fe\n0.511489 0.491726 0.304671 Fe\n0.499799 0.459962 0.699918 Fe\n0.484429 0.460596 0.906015 Fe\n0.192815 0.187812 0.499704 O\n0.186200 0.199335 0.700836 O\n0.187971 0.179611 0.903506 O\n0.709801 0.295474 0.001336 O\n0.692002 0.326060 0.200873 O\n0.706061 0.290632 0.396873 O\n0.683128 0.307558 0.597617 O\n0.678858 0.304029 0.802992 O\n0.310357 0.692183 0.001127 O\n0.305956 0.691761 0.396994 O\n0.822110 0.818132 0.098091 O\n0.207265 0.203722 0.103635 F\n0.192914 0.192609 0.296130 F\n0.301958 0.715987 0.202705 F\n0.292821 0.698050 0.600135 F\n0.290912 0.695288 0.799404 F\n0.803620 0.798806 0.501488 F\n0.810784 0.812095 0.298434 F\n0.802593 0.796333 0.897268 F\n0.797590 0.804819 0.699862 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.367448127433957,
"density_atomic": 0.08714560686005333,
"volume": 344.25143252690685,
"volume_molar": 6.910435278362252,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.15541948,
"energy_per_atom": -7.171847316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.88041948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.101000Z",
"spacegroup": 1
},
{
"id": "mp-1217506",
"created_at": "2022-09-04T14:45:25.428216Z",
"structure_string": "Tb1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.685479\n-4.234886 4.265006 2.342739\n-4.234886 -4.265006 -2.342739\nTb Ti Fe\n1 1 11\ndirect\n0.005535 0.994465 0.005535 Tb\n0.632671 0.367329 0.632671 Ti\n0.732247 0.767753 0.232247 Fe\n0.272950 0.227050 0.772950 Fe\n0.498685 0.782718 0.780088 Fe\n0.498685 0.219912 0.217282 Fe\n0.501859 0.998509 0.500455 Fe\n0.000087 0.998509 0.500455 Fe\n0.501859 0.499545 0.001491 Fe\n0.000087 0.499545 0.001491 Fe\n0.354284 0.645716 0.354284 Fe\n0.000526 0.356046 0.357098 Fe\n0.000526 0.642902 0.643954 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tb",
"Ti",
"Fe"
],
"chemical_system": "Fe-Tb-Ti",
"density": 8.055511035118599,
"density_atomic": 0.07680650271031045,
"volume": 169.25650226559384,
"volume_molar": 7.8406652399128065,
"formula_full": "Tb1 Ti1 Fe11",
"formula_reduced": "TbTiFe11",
"formula_anonymous": "ABC11",
"energy": -106.62202836,
"energy_per_atom": -8.20169448923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.62202836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0973913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.934000Z",
"spacegroup": 44
},
{
"id": "mp-1205167",
"created_at": "2022-09-04T14:45:25.465433Z",
"structure_string": "Na12 Li4 Y12 P12 C4 O60 F8\n1.0\n11.247976 0.000000 0.000000\n0.000000 11.247976 0.000000\n0.000000 0.000000 11.247976\nNa Li Y P C O F\n12 4 12 12 4 60 8\ndirect\n0.334541 0.334541 0.009953 Na\n0.334541 0.665459 0.990047 Na\n0.665459 0.665459 0.009953 Na\n0.665459 0.334541 0.990047 Na\n0.990047 0.665459 0.334541 Na\n0.990047 0.334541 0.665459 Na\n0.009953 0.334541 0.334541 Na\n0.009953 0.665459 0.665459 Na\n0.665459 0.990047 0.334541 Na\n0.665459 0.009953 0.665459 Na\n0.334541 0.009953 0.334541 Na\n0.334541 0.990047 0.665459 Na\n0.802175 0.802175 0.802175 Li\n0.802175 0.197825 0.197825 Li\n0.197825 0.197825 0.802175 Li\n0.197825 0.802175 0.197825 Li\n0.684245 0.000000 0.000000 Y\n0.315755 0.000000 0.000000 Y\n0.000000 0.684245 0.000000 Y\n0.000000 0.315755 0.000000 Y\n0.000000 0.000000 0.684245 Y\n0.000000 0.000000 0.315755 Y\n0.500000 0.500000 0.745634 Y\n0.500000 0.500000 0.254366 Y\n0.500000 0.745634 0.500000 Y\n0.500000 0.254366 0.500000 Y\n0.745634 0.500000 0.500000 Y\n0.254366 0.500000 0.500000 Y\n0.484876 0.186250 0.813750 P\n0.484876 0.813750 0.186250 P\n0.515124 0.813750 0.813750 P\n0.515124 0.186250 0.186250 P\n0.813750 0.515124 0.813750 P\n0.813750 0.484876 0.186250 P\n0.186250 0.484876 0.813750 P\n0.186250 0.515124 0.186250 P\n0.813750 0.186250 0.484876 P\n0.813750 0.813750 0.515124 P\n0.186250 0.813750 0.484876 P\n0.186250 0.186250 0.515124 P\n0.882740 0.117260 0.882740 C\n0.882740 0.882740 0.117260 C\n0.117260 0.882740 0.882740 C\n0.117260 0.117260 0.117260 C\n0.145208 0.357832 0.854792 O\n0.145208 0.642168 0.145208 O\n0.854792 0.642168 0.854792 O\n0.854792 0.357832 0.145208 O\n0.500230 0.680548 0.844912 O\n0.500230 0.319452 0.155088 O\n0.499770 0.319452 0.844912 O\n0.499770 0.680548 0.155088 O\n0.499770 0.155088 0.680548 O\n0.499770 0.844912 0.319452 O\n0.500230 0.844912 0.680548 O\n0.500230 0.155088 0.319452 O\n0.844912 0.500230 0.680548 O\n0.844912 0.499770 0.319452 O\n0.155088 0.499770 0.680548 O\n0.155088 0.500230 0.319452 O\n0.680548 0.500230 0.844912 O\n0.680548 0.499770 0.155088 O\n0.319452 0.499770 0.844912 O\n0.319452 0.500230 0.155088 O\n0.357832 0.145208 0.854792 O\n0.357832 0.854792 0.145208 O\n0.642168 0.854792 0.854792 O\n0.642168 0.145208 0.145208 O\n0.883438 0.418504 0.883438 O\n0.883438 0.581496 0.116562 O\n0.116562 0.581496 0.883438 O\n0.116562 0.418504 0.116562 O\n0.581496 0.116562 0.883438 O\n0.581496 0.883438 0.116562 O\n0.418504 0.883438 0.883438 O\n0.418504 0.116562 0.116562 O\n0.155088 0.680548 0.499770 O\n0.155088 0.319452 0.500230 O\n0.844912 0.319452 0.499770 O\n0.844912 0.680548 0.500230 O\n0.680548 0.155088 0.499770 O\n0.680548 0.844912 0.500230 O\n0.319452 0.844912 0.499770 O\n0.319452 0.155088 0.500230 O\n0.854792 0.145208 0.357832 O\n0.854792 0.854792 0.642168 O\n0.145208 0.854792 0.357832 O\n0.145208 0.145208 0.642168 O\n0.883438 0.116562 0.581496 O\n0.883438 0.883438 0.418504 O\n0.116562 0.883438 0.581496 O\n0.116562 0.116562 0.418504 O\n0.836481 0.836481 0.022702 O\n0.836481 0.163519 0.977298 O\n0.163519 0.163519 0.022702 O\n0.163519 0.836481 0.977298 O\n0.977298 0.836481 0.163519 O\n0.977298 0.163519 0.836481 O\n0.022702 0.163519 0.163519 O\n0.022702 0.836481 0.836481 O\n0.836481 0.022702 0.836481 O\n0.836481 0.977298 0.163519 O\n0.163519 0.977298 0.836481 O\n0.163519 0.022702 0.163519 O\n0.617467 0.617467 0.617467 F\n0.617467 0.382533 0.382533 F\n0.382533 0.382533 0.617467 F\n0.382533 0.617467 0.382533 F\n0.611407 0.611407 0.388593 F\n0.611407 0.388593 0.611407 F\n0.388593 0.388593 0.388593 F\n0.388593 0.611407 0.611407 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Na",
"Li",
"Y",
"P",
"C",
"O",
"F"
],
"chemical_system": "C-F-Li-Na-O-P-Y",
"density": 3.3865062829631607,
"density_atomic": 0.07870365104015527,
"volume": 1423.0597757511484,
"volume_molar": 7.651666320953081,
"formula_full": "Na12 Li4 Y12 P12 C4 O60 F8",
"formula_reduced": "Na3LiY3P3CO15F2",
"formula_anonymous": "ABC2D3E3F3G15",
"energy": -866.16600858,
"energy_per_atom": -7.733625076607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -821.25000858,
"band_gap": 4.5183,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.236000Z",
"spacegroup": 215
}
]
}