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=12106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12104",
"results": [
{
"id": "mp-752743",
"created_at": "2022-09-04T14:48:27.237008Z",
"structure_string": "Li4 Mn2 P2 O10\n1.0\n3.882929 3.874135 -0.413665\n-3.882812 3.873997 0.413840\n-3.906758 0.000064 6.803852\nLi Mn P O\n4 2 2 10\ndirect\n0.143919 0.805222 0.746204 Li\n0.194964 0.855960 0.246425 Li\n0.805364 0.142951 0.754380 Li\n0.857088 0.194850 0.254228 Li\n0.999812 0.500256 0.500063 Mn\n0.499721 0.000383 0.999970 Mn\n0.622763 0.622743 0.749853 P\n0.377240 0.377202 0.249881 P\n0.315488 0.691703 0.582515 O\n0.654820 0.816953 0.849707 O\n0.158507 0.158837 0.750001 O\n0.308165 0.684672 0.082731 O\n0.817201 0.655447 0.650187 O\n0.183202 0.344891 0.349969 O\n0.691782 0.315337 0.917015 O\n0.841101 0.841503 0.250007 O\n0.344138 0.183030 0.149978 O\n0.684726 0.308059 0.416885 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.107148911111484,
"density_atomic": 0.09366729913123088,
"volume": 192.16952092086507,
"volume_molar": 6.429288359817857,
"formula_full": "Li4 Mn2 P2 O10",
"formula_reduced": "Li2MnPO5",
"formula_anonymous": "ABC2D5",
"energy": -130.7892224,
"energy_per_atom": -7.2660679111111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.5832224,
"band_gap": 1.0031000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9998343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.363000Z",
"spacegroup": 15
},
{
"id": "mp-1038425",
"created_at": "2022-09-04T14:48:27.250657Z",
"structure_string": "Mg30 Bi1 C1 O32\n1.0\n8.645739 0.000000 0.000000\n0.000000 8.645739 0.000000\n0.000000 0.000000 8.571162\nMg Bi C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255471 0.000000 0.238178 Mg\n0.255471 0.000000 0.761822 Mg\n0.744529 0.000000 0.238178 Mg\n0.744529 0.000000 0.761822 Mg\n0.250097 0.500000 0.247403 Mg\n0.250097 0.500000 0.752597 Mg\n0.749903 0.500000 0.247403 Mg\n0.749903 0.500000 0.752597 Mg\n0.000000 0.255471 0.238178 Mg\n0.000000 0.255471 0.761822 Mg\n0.500000 0.250097 0.247403 Mg\n0.500000 0.250097 0.752597 Mg\n0.000000 0.744529 0.238178 Mg\n0.000000 0.744529 0.761822 Mg\n0.500000 0.749903 0.247403 Mg\n0.500000 0.749903 0.752597 Mg\n0.247265 0.247265 0.000000 Mg\n0.256972 0.256972 0.500000 Mg\n0.752735 0.247265 0.000000 Mg\n0.743028 0.256972 0.500000 Mg\n0.247265 0.752735 0.000000 Mg\n0.256972 0.743028 0.500000 Mg\n0.752735 0.752735 0.000000 Mg\n0.743028 0.743028 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 C\n0.000000 0.271533 0.000000 O\n0.000000 0.265925 0.500000 O\n0.500000 0.253042 0.000000 O\n0.500000 0.252828 0.500000 O\n0.000000 0.728467 0.000000 O\n0.000000 0.734075 0.500000 O\n0.500000 0.746958 0.000000 O\n0.500000 0.747172 0.500000 O\n0.248355 0.248355 0.250812 O\n0.248355 0.248355 0.749188 O\n0.751645 0.248355 0.250812 O\n0.751645 0.248355 0.749188 O\n0.248355 0.751645 0.250812 O\n0.248355 0.751645 0.749188 O\n0.751645 0.751645 0.250812 O\n0.751645 0.751645 0.749188 O\n0.000000 0.000000 0.234133 O\n0.000000 0.000000 0.765867 O\n0.500000 0.000000 0.251274 O\n0.500000 0.000000 0.748726 O\n0.000000 0.500000 0.251274 O\n0.000000 0.500000 0.748726 O\n0.500000 0.500000 0.250848 O\n0.500000 0.500000 0.749152 O\n0.271533 0.000000 0.000000 O\n0.265925 0.000000 0.500000 O\n0.728467 0.000000 0.000000 O\n0.734075 0.000000 0.500000 O\n0.253042 0.500000 0.000000 O\n0.252828 0.500000 0.500000 O\n0.746958 0.500000 0.000000 O\n0.747172 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Mg-O",
"density": 3.789559535565696,
"density_atomic": 0.0998932237295438,
"volume": 640.6840985858759,
"volume_molar": 6.028577850590409,
"formula_full": "Mg30 Bi1 C1 O32",
"formula_reduced": "Mg30BiCO32",
"formula_anonymous": "ABC30D32",
"energy": -397.27903854,
"energy_per_atom": -6.2074849771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.29503854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0010918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.872000Z",
"spacegroup": 123
},
{
"id": "mp-1104355",
"created_at": "2022-09-04T14:48:27.256926Z",
"structure_string": "Fe3 O2 F8\n1.0\n3.746676 3.841184 0.000000\n-3.746676 3.841184 0.000000\n0.000000 3.574101 6.552738\nFe O F\n3 2 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.265135 0.265135 0.959597 O\n0.734865 0.734865 0.040403 O\n0.700644 0.299356 0.500000 F\n0.299356 0.700644 0.500000 F\n0.172656 0.172656 0.566297 F\n0.827343 0.827344 0.433703 F\n0.813461 0.434685 0.790961 F\n0.434685 0.813461 0.790961 F\n0.186539 0.565315 0.209039 F\n0.565315 0.186539 0.209039 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.0948268434394333,
"density_atomic": 0.06892540128927442,
"volume": 188.6097107427788,
"volume_molar": 8.737186359968447,
"formula_full": "Fe3 O2 F8",
"formula_reduced": "Fe3(OF4)2",
"formula_anonymous": "A2B3C8",
"energy": -76.2063565,
"energy_per_atom": -5.862027423076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.3683565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.019000Z",
"spacegroup": 12
},
{
"id": "mp-1078114",
"created_at": "2022-09-04T14:48:27.327838Z",
"structure_string": "Re1 Cl6\n1.0\n5.967784 -3.124504 0.000000\n5.967784 3.124504 0.000000\n4.331913 0.000000 5.158634\nRe Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.376348 0.774100 0.082783 Cl\n0.774100 0.082783 0.376348 Cl\n0.082783 0.376348 0.774100 Cl\n0.623652 0.225900 0.917217 Cl\n0.225900 0.917217 0.623652 Cl\n0.917217 0.623652 0.225900 Cl\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Re",
"Cl"
],
"chemical_system": "Cl-Re",
"density": 3.443352296746675,
"density_atomic": 0.0363864048558267,
"volume": 192.3795447155605,
"volume_molar": 16.550524251740278,
"formula_full": "Re1 Cl6",
"formula_reduced": "ReCl6",
"formula_anonymous": "AB6",
"energy": -30.96501905,
"energy_per_atom": -4.423574149999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.28101905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0053683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.920000Z",
"spacegroup": 148
},
{
"id": "mp-1175290",
"created_at": "2022-09-04T14:48:27.281946Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.845949 0.000068 0.388696\n-2.056367 14.443487 4.440897\n-2.840611 -0.155907 10.176370\nLi Mn Co O\n14 8 2 24\ndirect\n0.499985 0.166712 0.833314 Li\n0.999955 0.666595 0.333387 Li\n0.621047 0.123400 0.118506 Li\n0.121111 0.623520 0.618544 Li\n0.378936 0.209786 0.548161 Li\n0.878973 0.709964 0.048131 Li\n0.873655 0.377188 0.370221 Li\n0.373825 0.876456 0.871278 Li\n0.626329 0.456153 0.796452 Li\n0.126158 0.956839 0.295408 Li\n0.123363 0.287803 0.958916 Li\n0.623226 0.787146 0.459389 Li\n0.876739 0.046042 0.707392 Li\n0.376620 0.545520 0.207772 Li\n0.498910 0.828921 0.168728 Mn\n0.748970 0.750464 0.747400 Mn\n0.751049 0.082859 0.419280 Mn\n0.001136 0.004468 0.997865 Mn\n0.501197 0.504427 0.498060 Mn\n0.998812 0.328903 0.668625 Mn\n0.248754 0.250465 0.246954 Mn\n0.251283 0.582895 0.919724 Mn\n0.749983 0.416681 0.083330 Co\n0.249962 0.916667 0.583307 Co\n0.053160 0.472400 0.633867 O\n0.553172 0.972566 0.133705 O\n0.446887 0.360943 0.532804 O\n0.946835 0.860860 0.032831 O\n0.808026 0.237854 0.378281 O\n0.308291 0.737821 0.878619 O\n0.191758 0.095475 0.288099 O\n0.691940 0.595445 0.788406 O\n0.055871 0.126345 0.985468 O\n0.555965 0.626443 0.485564 O\n0.944038 0.206879 0.681122 O\n0.444088 0.707074 0.181122 O\n0.306759 0.403747 0.210808 O\n0.806834 0.903175 0.710723 O\n0.193227 0.429551 0.955885 O\n0.693116 0.930208 0.455861 O\n0.556921 0.317581 0.795953 O\n0.057061 0.817840 0.296048 O\n0.442984 0.015596 0.870579 O\n0.943111 0.515744 0.370727 O\n0.310022 0.067912 0.552135 O\n0.810081 0.567757 0.052383 O\n0.689937 0.265486 0.114342 O\n0.189937 0.765428 0.614527 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9521742929811228,
"density_atomic": 0.11000414148833652,
"volume": 436.3472079375241,
"volume_molar": 5.4744673050682495,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.07363359,
"energy_per_atom": -6.897367366458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.96563359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0071479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.640000Z",
"spacegroup": 12
},
{
"id": "mp-26358",
"created_at": "2022-09-04T14:48:27.283448Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n5.107083 0.000000 0.000000\n0.000000 8.608415 0.000000\n0.000000 2.583350 12.312444\nLi Fe P O\n4 4 8 28\ndirect\n0.512447 0.374296 0.684960 Li\n0.024257 0.411907 0.085504 Li\n0.487553 0.874296 0.184960 Li\n0.975743 0.911907 0.585504 Li\n0.988261 0.750731 0.019291 Fe\n0.011739 0.250731 0.519291 Fe\n0.493288 0.764378 0.467577 Fe\n0.506712 0.264378 0.967577 Fe\n0.491223 0.031101 0.639324 P\n0.002149 0.970190 0.355872 P\n0.514413 0.427148 0.382848 P\n0.508777 0.531101 0.139324 P\n0.485587 0.927148 0.882848 P\n0.997851 0.470190 0.855872 P\n0.000725 0.073265 0.118145 P\n0.999275 0.573265 0.618145 P\n0.792733 0.839421 0.368220 O\n0.419333 0.417572 0.066520 O\n0.295183 0.080697 0.094910 O\n0.853376 0.219664 0.055892 O\n0.661295 0.794989 0.942210 O\n0.197243 0.893059 0.912339 O\n0.029602 0.566267 0.943815 O\n0.207267 0.339421 0.868220 O\n0.718886 0.406595 0.847372 O\n0.569253 0.093363 0.893350 O\n0.529706 0.918361 0.757850 O\n0.048430 0.593570 0.742722 O\n0.580667 0.917572 0.566520 O\n0.704817 0.580697 0.594910 O\n0.124074 0.412563 0.612139 O\n0.330010 0.677227 0.127844 O\n0.669990 0.177227 0.627844 O\n0.198543 0.071889 0.632170 O\n0.146624 0.719664 0.555892 O\n0.281114 0.906595 0.347372 O\n0.338705 0.294989 0.442210 O\n0.430747 0.593363 0.393350 O\n0.802757 0.393059 0.412339 O\n0.970398 0.066267 0.443815 O\n0.470294 0.418361 0.257850 O\n0.951570 0.093570 0.242722 O\n0.875926 0.912563 0.112139 O\n0.801457 0.571889 0.132170 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9048303058440834,
"density_atomic": 0.08128535310195643,
"volume": 541.3029324583321,
"volume_molar": 7.408641938783747,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.78536143,
"energy_per_atom": -7.563303668863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.52536143,
"band_gap": 2.1749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.951000Z",
"spacegroup": 7
},
{
"id": "mp-1226612",
"created_at": "2022-09-04T14:48:27.321151Z",
"structure_string": "Ce1 Y1 Co17\n1.0\n4.703677 -4.160753 0.000000\n4.703677 4.160753 0.000000\n1.023182 0.000000 6.195929\nCe Y Co\n1 1 17\ndirect\n0.653180 0.653180 0.653180 Ce\n0.343726 0.343726 0.343726 Y\n0.713781 0.288224 0.999442 Co\n0.999442 0.713781 0.288224 Co\n0.288224 0.999442 0.713781 Co\n0.999442 0.288224 0.713781 Co\n0.713781 0.999442 0.288224 Co\n0.288224 0.713781 0.999442 Co\n0.347304 0.347304 0.849080 Co\n0.849080 0.347304 0.347304 Co\n0.347304 0.849080 0.347304 Co\n0.654007 0.654007 0.143379 Co\n0.143379 0.654007 0.654007 Co\n0.654007 0.143379 0.654007 Co\n0.003277 0.003277 0.498992 Co\n0.498992 0.003277 0.003277 Co\n0.003277 0.498992 0.003277 Co\n0.902016 0.902016 0.902016 Co\n0.097554 0.097554 0.097554 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Co"
],
"chemical_system": "Ce-Co-Y",
"density": 8.427934144805194,
"density_atomic": 0.07834436170771054,
"volume": 242.51904777635127,
"volume_molar": 7.686757066791328,
"formula_full": "Ce1 Y1 Co17",
"formula_reduced": "CeYCo17",
"formula_anonymous": "ABC17",
"energy": -134.96069841,
"energy_per_atom": -7.103194653157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.96069841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0708433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.536000Z",
"spacegroup": 160
},
{
"id": "mp-887364",
"created_at": "2022-09-04T14:48:27.352254Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n1.490719 4.940597 0.000000\n-1.490719 4.940597 0.000000\n0.000000 1.826993 10.202348\nLi Fe O F\n6 2 2 6\ndirect\n0.252854 0.252854 0.884651 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.001118 0.001118 0.250968 Li\n0.747146 0.747146 0.115349 Li\n0.998882 0.998882 0.749032 Li\n0.260776 0.260776 0.382073 Fe\n0.739224 0.739224 0.617927 Fe\n0.123339 0.123339 0.567800 O\n0.876661 0.876661 0.432200 O\n0.128984 0.128984 0.061086 F\n0.379079 0.379079 0.175909 F\n0.373354 0.373354 0.704789 F\n0.871016 0.871016 0.938914 F\n0.620921 0.620921 0.824091 F\n0.626646 0.626646 0.295211 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.307402579144335,
"density_atomic": 0.10646690682040513,
"volume": 150.28143934894038,
"volume_molar": 5.656349883592011,
"formula_full": "Li6 Fe2 O2 F6",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
"energy": -92.16392871,
"energy_per_atom": -5.760245544375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.50592871,
"band_gap": 2.8448,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.643000Z",
"spacegroup": 12
},
{
"id": "mp-776458",
"created_at": "2022-09-04T14:48:27.270737Z",
"structure_string": "Li4 Mn3 Fe2 Sn3 O16\n1.0\n6.063674 0.003025 0.038637\n-3.029430 5.241001 0.022358\n0.060794 0.075767 9.715780\nLi Mn Fe Sn O\n4 3 2 3 16\ndirect\n0.345240 0.673016 0.884694 Li\n0.967576 0.982978 0.993155 Li\n0.977777 0.988602 0.502392 Li\n0.675245 0.338649 0.394596 Li\n0.662467 0.831796 0.218245 Mn\n0.830036 0.660869 0.715269 Mn\n0.831079 0.170726 0.715050 Mn\n0.338171 0.668907 0.499266 Fe\n0.682842 0.343975 0.988708 Fe\n0.172164 0.833255 0.213947 Sn\n0.171553 0.338884 0.213058 Sn\n0.338639 0.168994 0.714511 Sn\n0.148187 0.828359 0.601553 O\n0.035293 0.516376 0.343680 O\n0.345843 0.674366 0.095624 O\n0.992441 0.995539 0.318355 O\n0.977168 0.988040 0.808579 O\n0.148421 0.320419 0.601768 O\n0.494781 0.965440 0.337808 O\n0.495224 0.529888 0.336674 O\n0.319054 0.159580 0.088698 O\n0.672225 0.834087 0.610033 O\n0.534908 0.495118 0.834554 O\n0.536647 0.039747 0.834867 O\n0.689869 0.346137 0.607289 O\n0.828273 0.674249 0.103315 O\n0.960781 0.480283 0.829180 O\n0.828097 0.152023 0.102973 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Sn",
"density": 4.927424639651611,
"density_atomic": 0.09066700661928381,
"volume": 308.82237148926373,
"volume_molar": 6.642042110519131,
"formula_full": "Li4 Mn3 Fe2 Sn3 O16",
"formula_reduced": "Li4Mn3Fe2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -198.91759637,
"energy_per_atom": -7.104199870357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.40959637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0001191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.672000Z",
"spacegroup": 8
},
{
"id": "mp-861486",
"created_at": "2022-09-04T14:48:27.273366Z",
"structure_string": "Li12 V2 O6 F6\n1.0\n5.218660 0.000000 0.000000\n-1.897588 -6.373104 0.000000\n-0.203018 0.041792 -7.872807\nLi V O F\n12 2 6 6\ndirect\n0.884450 0.086538 0.340789 Li\n0.751027 0.663886 0.222562 Li\n0.714222 0.173328 0.757431 Li\n0.072165 0.454784 0.139619 Li\n0.395398 0.802934 0.910970 Li\n0.443132 0.323481 0.413103 Li\n0.566060 0.677979 0.606812 Li\n0.610742 0.195903 0.105988 Li\n0.931936 0.543966 0.852894 Li\n0.279566 0.348781 0.762559 Li\n0.314771 0.833275 0.232604 Li\n0.101369 0.908897 0.656276 Li\n0.968615 0.493836 0.510387 V\n0.977779 0.994209 0.010119 V\n0.784207 0.367821 0.297862 O\n0.967243 0.276464 0.942321 O\n0.653953 0.416160 0.645497 O\n0.660633 0.920285 0.139313 O\n0.061471 0.726651 0.050463 O\n0.219281 0.646674 0.690706 O\n0.896772 0.787065 0.448921 F\n0.233349 0.117785 0.228026 F\n0.344304 0.076067 0.850855 F\n0.331871 0.573558 0.346872 F\n0.763940 0.882501 0.779242 F\n0.071741 0.207174 0.557812 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.5060195800095,
"density_atomic": 0.09929645279026095,
"volume": 261.842183375055,
"volume_molar": 6.064809558424281,
"formula_full": "Li12 V2 O6 F6",
"formula_reduced": "Li6V(OF)3",
"formula_anonymous": "AB3C3D6",
"energy": -149.87007222,
"energy_per_atom": -5.7642335469230765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.57607222,
"band_gap": 2.1076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.469000Z",
"spacegroup": 1
},
{
"id": "mp-756963",
"created_at": "2022-09-04T14:48:27.365087Z",
"structure_string": "Li4 V3 O8\n1.0\n5.171870 -2.855500 0.000000\n5.171870 2.855500 0.000000\n3.595288 0.000000 4.687859\nLi V O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.746320 0.746320 0.746320 O\n0.726129 0.244301 0.244301 O\n0.244301 0.726129 0.244301 O\n0.253680 0.253680 0.253680 O\n0.244301 0.244301 0.726129 O\n0.273871 0.755699 0.755699 O\n0.755699 0.273871 0.755699 O\n0.755699 0.755699 0.273871 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.7007332213711295,
"density_atomic": 0.1083320492074283,
"volume": 138.46317973067065,
"volume_molar": 5.558965056101851,
"formula_full": "Li4 V3 O8",
"formula_reduced": "Li4V3O8",
"formula_anonymous": "A3B4C8",
"energy": -109.59784885,
"energy_per_atom": -7.306523256666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.00184885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.153000Z",
"spacegroup": 166
},
{
"id": "mp-1200729",
"created_at": "2022-09-04T14:48:27.371812Z",
"structure_string": "Na3 Ga1 P6 N6 O24\n1.0\n-0.900363 -0.018210 -8.721892\n-9.048931 0.458302 -1.167176\n-1.273971 8.277576 -1.411850\nNa Ga P N O\n3 1 6 6 24\ndirect\n0.744870 0.797145 0.671219 Na\n0.255130 0.202855 0.328781 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.355521 0.978342 0.794357 P\n0.644479 0.021658 0.205643 P\n0.079629 0.759270 0.773041 P\n0.920371 0.240730 0.226959 P\n0.723815 0.296748 0.951157 P\n0.276185 0.703252 0.048843 P\n0.216857 0.638515 0.885172 N\n0.783143 0.361485 0.114828 N\n0.414331 0.811507 0.932619 N\n0.585669 0.188493 0.067381 N\n0.329800 0.891334 0.620118 N\n0.670200 0.108666 0.379882 N\n0.654303 0.428110 0.834658 O\n0.345697 0.571890 0.165342 O\n0.868939 0.183094 0.896744 O\n0.131061 0.816906 0.103256 O\n0.039452 0.701463 0.638862 O\n0.960548 0.298537 0.361138 O\n0.958075 0.881582 0.847283 O\n0.041925 0.118418 0.152717 O\n0.488517 0.056975 0.725232 O\n0.511483 0.943025 0.274768 O\n0.191958 0.058367 0.853948 O\n0.808042 0.941633 0.146052 O\n0.310875 0.531801 0.817902 O\n0.689125 0.468199 0.182098 O\n0.787192 0.576001 0.494732 O\n0.212808 0.423999 0.505268 O\n0.424117 0.770794 0.594785 O\n0.575883 0.229206 0.405215 O\n0.564004 0.748226 0.912011 O\n0.435996 0.251774 0.087989 O\n0.132748 0.377969 0.633986 O\n0.867252 0.622031 0.366014 O\n0.762962 0.027810 0.476786 O\n0.237038 0.972190 0.523214 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Ga",
"P",
"N",
"O"
],
"chemical_system": "Ga-N-Na-O-P",
"density": 2.0554252262451604,
"density_atomic": 0.06247122953856174,
"volume": 640.2947452044164,
"volume_molar": 9.639862708773327,
"formula_full": "Na3 Ga1 P6 N6 O24",
"formula_reduced": "Na3GaP6(NO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -250.17008254,
"energy_per_atom": -6.2542520635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.30608254000003,
"band_gap": 0.4097,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.102000Z",
"spacegroup": 2
}
]
}