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{
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"results": [
{
"id": "mp-1175651",
"created_at": "2022-09-04T14:40:24.957405Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.197831 0.000000 -2.544683\n0.011804 8.501040 0.024111\n-0.030591 -0.046078 6.518462\nLi Mn Co O\n9 2 5 16\ndirect\n0.624063 0.250000 0.750000 Li\n0.375883 0.750175 0.251478 Li\n0.125546 0.250000 0.750000 Li\n0.498524 0.509967 0.998191 Li\n0.250334 0.990033 0.501809 Li\n0.997315 0.507093 0.996417 Li\n0.874405 0.749825 0.248522 Li\n0.750898 0.992907 0.503583 Li\n0.622140 0.750000 0.750000 Li\n0.999819 0.998022 0.995321 Mn\n0.754498 0.501978 0.504679 Mn\n0.500686 0.991571 0.992290 Co\n0.258397 0.508429 0.507710 Co\n0.376548 0.252176 0.248894 Co\n0.123224 0.750000 0.750000 Co\n0.877653 0.247824 0.251106 Co\n0.639838 0.004265 0.773749 O\n0.394410 0.498300 0.266031 O\n0.119213 0.007098 0.764566 O\n0.514056 0.248206 0.023842 O\n0.239337 0.739512 0.519799 O\n0.004213 0.230216 0.008427 O\n0.885551 0.494443 0.270730 O\n0.769296 0.727973 0.514614 O\n0.616088 0.495735 0.726251 O\n0.364821 0.005557 0.229270 O\n0.104647 0.492902 0.735434 O\n0.469537 0.760488 0.980201 O\n0.240214 0.251794 0.476158 O\n0.004682 0.772027 0.985386 O\n0.878379 0.001700 0.233969 O\n0.745786 0.269784 0.491573 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177698106439821,
"density_atomic": 0.11135218845935974,
"volume": 287.37648036148886,
"volume_molar": 5.4081925495320675,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10847728,
"energy_per_atom": -6.534639915,
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"band_gap": 1.2031999999999998,
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"updated_at": "2021-11-28T01:34:58.364000Z",
"spacegroup": 5
},
{
"id": "mp-1221364",
"created_at": "2022-09-04T14:40:20.738530Z",
"structure_string": "Mn1 Ni1 Te2\n1.0\n2.010539 -3.482355 0.000000\n2.010539 3.482355 0.000000\n0.000000 0.000000 5.765945\nMn Ni Te\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.232412 Te\n0.333333 0.666667 0.767588 Te\n",
"nsites": 4,
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"elements": [
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"Ni",
"Te"
],
"chemical_system": "Mn-Ni-Te",
"density": 7.585618592577943,
"density_atomic": 0.049542048056085974,
"volume": 80.73949618456723,
"volume_molar": 12.15561527287367,
"formula_full": "Mn1 Ni1 Te2",
"formula_reduced": "MnNiTe2",
"formula_anonymous": "ABC2",
"energy": -22.61049759,
"energy_per_atom": -5.6526243975,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:01.015000Z",
"spacegroup": 164
},
{
"id": "mp-780096",
"created_at": "2022-09-04T14:40:20.747801Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.300626 0.000000 0.000000\n-0.015492 -9.110398 0.000000\n2.004055 1.867868 10.194278\nLi Mn B O\n4 8 8 24\ndirect\n0.990733 0.617188 0.167829 Li\n0.260475 0.134827 0.333718 Li\n0.739525 0.865173 0.666282 Li\n0.009267 0.382812 0.832171 Li\n0.972854 0.254768 0.126408 Mn\n0.476336 0.760205 0.124174 Mn\n0.772480 0.986693 0.372225 Mn\n0.276141 0.497493 0.376658 Mn\n0.723859 0.502507 0.623342 Mn\n0.227520 0.013307 0.627775 Mn\n0.523664 0.239795 0.875826 Mn\n0.027146 0.745232 0.873592 Mn\n0.992074 0.927936 0.130479 B\n0.486707 0.435784 0.125270 B\n0.763042 0.313119 0.375021 B\n0.258986 0.822478 0.369348 B\n0.741014 0.177522 0.630652 B\n0.236958 0.686881 0.624979 B\n0.513293 0.564216 0.874730 B\n0.007926 0.072064 0.869521 B\n0.571809 0.296601 0.072300 O\n0.637255 0.560141 0.136637 O\n0.134783 0.054442 0.145763 O\n0.999145 0.310933 0.332828 O\n0.763258 0.923898 0.174899 O\n0.252742 0.442089 0.171463 O\n0.081864 0.786980 0.079731 O\n0.616157 0.188300 0.364580 O\n0.668654 0.451218 0.424973 O\n0.483394 0.822087 0.319342 O\n0.823766 0.036299 0.576903 O\n0.112644 0.696132 0.355068 O\n0.887356 0.303868 0.644932 O\n0.176234 0.963701 0.423097 O\n0.516606 0.177913 0.680658 O\n0.331346 0.548782 0.575027 O\n0.383843 0.811700 0.635420 O\n0.918136 0.213020 0.920269 O\n0.747258 0.557911 0.828537 O\n0.236742 0.076102 0.825101 O\n0.000855 0.689067 0.667172 O\n0.865217 0.945558 0.854237 O\n0.362745 0.439859 0.863363 O\n0.428191 0.703399 0.927700 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.163089361083107,
"density_atomic": 0.08937821791842217,
"volume": 492.2899675641323,
"volume_molar": 6.737816998652361,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.2702647,
"energy_per_atom": -8.165233288636363,
"energy_above_hull": null,
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"energy_uncorrected": -329.4382647,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:58.569000Z",
"spacegroup": 2
},
{
"id": "mp-1211520",
"created_at": "2022-09-04T14:40:20.764787Z",
"structure_string": "K4 Fe4 Br16\n1.0\n7.843048 0.000000 0.000000\n0.000000 10.470456 0.000000\n0.000000 0.000000 10.526089\nK Fe Br\n4 4 16\ndirect\n0.320939 0.250000 0.250000 K\n0.679061 0.750000 0.750000 K\n0.179061 0.750000 0.250000 K\n0.820939 0.250000 0.750000 K\n0.250000 0.000000 0.679168 Fe\n0.750000 0.000000 0.320832 Fe\n0.250000 0.500000 0.820832 Fe\n0.750000 0.500000 0.179168 Fe\n0.163026 0.175345 0.554596 Br\n0.836974 0.824655 0.445404 Br\n0.336974 0.824655 0.554596 Br\n0.336974 0.675345 0.945404 Br\n0.663026 0.175345 0.445404 Br\n0.663026 0.324655 0.054596 Br\n0.163026 0.324655 0.945404 Br\n0.836974 0.675345 0.054596 Br\n0.985861 0.043621 0.186416 Br\n0.014139 0.956379 0.813584 Br\n0.514139 0.956379 0.186416 Br\n0.514139 0.543621 0.313584 Br\n0.485861 0.043621 0.813584 Br\n0.485861 0.456379 0.686416 Br\n0.985861 0.456379 0.313584 Br\n0.014139 0.543621 0.686416 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-K",
"density": 3.1855046571324768,
"density_atomic": 0.027764747928969494,
"volume": 864.4054706132812,
"volume_molar": 21.68988090728009,
"formula_full": "K4 Fe4 Br16",
"formula_reduced": "KFeBr4",
"formula_anonymous": "ABC4",
"energy": -96.19527622,
"energy_per_atom": -4.0081365091666665,
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"updated_at": "2021-11-28T01:34:51.483000Z",
"spacegroup": 52
},
{
"id": "mp-1177166",
"created_at": "2022-09-04T14:40:24.966697Z",
"structure_string": "Li4 V5 Ni3 O16\n1.0\n-5.894045 0.000000 0.000000\n2.933942 5.113392 0.000000\n-0.017965 -0.077913 -9.542094\nLi V Ni O\n4 5 3 16\ndirect\n0.346280 0.653076 0.899779 Li\n0.994094 0.997924 0.988477 Li\n0.994935 0.000537 0.496086 Li\n0.670339 0.334904 0.398216 Li\n0.167282 0.354380 0.222524 V\n0.657878 0.846183 0.215703 V\n0.816753 0.181734 0.737690 V\n0.330611 0.662318 0.500847 V\n0.637984 0.339759 0.996238 V\n0.163252 0.826815 0.212002 Ni\n0.344226 0.173050 0.707605 Ni\n0.828043 0.657617 0.706065 Ni\n0.176952 0.354544 0.589916 O\n0.477763 0.520037 0.343419 O\n0.330403 0.643498 0.103060 O\n0.004945 0.020514 0.305879 O\n0.988881 0.012256 0.792856 O\n0.646847 0.824542 0.587204 O\n0.045893 0.518310 0.349399 O\n0.497036 0.960518 0.339002 O\n0.828708 0.171826 0.102300 O\n0.176235 0.826987 0.582129 O\n0.530620 0.026286 0.844174 O\n0.972305 0.464772 0.845059 O\n0.690639 0.309264 0.604317 O\n0.335842 0.169448 0.091844 O\n0.533338 0.477653 0.847222 O\n0.811617 0.670949 0.098827 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.125823963837611,
"density_atomic": 0.09736251996269116,
"volume": 287.58499688308666,
"volume_molar": 6.185276184621818,
"formula_full": "Li4 V5 Ni3 O16",
"formula_reduced": "Li4V5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -209.93351973,
"energy_per_atom": -7.497625704642857,
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"updated_at": "2021-11-28T01:34:55.130000Z",
"spacegroup": 1
},
{
"id": "mp-1203543",
"created_at": "2022-09-04T14:40:20.756756Z",
"structure_string": "Cr4 Pd4 Br16 N20 Cl4\n1.0\n8.581058 0.000000 0.000000\n0.000000 8.866060 0.000000\n0.000000 0.000000 17.182747\nCr Pd Br N Cl\n4 4 16 20 4\ndirect\n0.657343 0.750000 0.062203 Cr\n0.842657 0.750000 0.562203 Cr\n0.342657 0.250000 0.937797 Cr\n0.157343 0.250000 0.437797 Cr\n0.156278 0.750000 0.162601 Pd\n0.343722 0.750000 0.662601 Pd\n0.843722 0.250000 0.837399 Pd\n0.656278 0.250000 0.337399 Pd\n0.051152 0.750000 0.030887 Br\n0.448848 0.750000 0.530887 Br\n0.948848 0.250000 0.969113 Br\n0.551152 0.250000 0.469113 Br\n0.157032 0.475794 0.156101 Br\n0.342968 0.024206 0.656101 Br\n0.842968 0.975794 0.843899 Br\n0.657032 0.524206 0.343899 Br\n0.842968 0.524206 0.843899 Br\n0.657032 0.975794 0.343899 Br\n0.157032 0.024206 0.156101 Br\n0.342968 0.475794 0.656101 Br\n0.262394 0.750000 0.291631 Br\n0.237606 0.750000 0.791631 Br\n0.737606 0.250000 0.708369 Br\n0.762394 0.250000 0.208369 Br\n0.611425 0.750000 0.189052 N\n0.888575 0.750000 0.689052 N\n0.388575 0.250000 0.810948 N\n0.111425 0.250000 0.310948 N\n0.610881 0.614328 0.187399 N\n0.889119 0.885672 0.687399 N\n0.389119 0.114328 0.812601 N\n0.110881 0.385672 0.312601 N\n0.389119 0.385672 0.812601 N\n0.110881 0.114328 0.312601 N\n0.610881 0.885672 0.187399 N\n0.889119 0.614328 0.687399 N\n0.780271 0.616969 0.043141 N\n0.719729 0.883031 0.543141 N\n0.219729 0.116969 0.956859 N\n0.280271 0.383031 0.456859 N\n0.219729 0.383031 0.956859 N\n0.280271 0.116969 0.456859 N\n0.780271 0.883031 0.043141 N\n0.719729 0.616969 0.543141 N\n0.467817 0.750000 0.979691 Cl\n0.032183 0.750000 0.479691 Cl\n0.532183 0.250000 0.020309 Cl\n0.967817 0.250000 0.520309 Cl\n",
"nsites": 48,
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"elements": [
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"Pd",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Cr-N-Pd",
"density": 2.96482929923399,
"density_atomic": 0.03671784112903224,
"volume": 1307.2664003126026,
"volume_molar": 16.401129736460422,
"formula_full": "Cr4 Pd4 Br16 N20 Cl4",
"formula_reduced": "CrPdBr4N5Cl",
"formula_anonymous": "ABCD4E5",
"energy": -250.9341947,
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"updated_at": "2021-11-28T01:34:46.675000Z",
"spacegroup": 62
},
{
"id": "mp-765134",
"created_at": "2022-09-04T14:40:20.764295Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.142378 0.011481 0.000000\n0.011391 14.171536 0.000000\n0.000000 0.000000 3.110612\nFe O F\n18 18 18\ndirect\n0.012046 0.997906 0.000000 Fe\n0.007981 0.328309 0.000000 Fe\n0.005217 0.669883 0.000000 Fe\n0.153485 0.165310 0.500000 Fe\n0.148693 0.498133 0.500000 Fe\n0.153273 0.829912 0.500000 Fe\n0.345598 0.997285 0.000000 Fe\n0.343605 0.333463 0.000000 Fe\n0.343659 0.662758 0.000000 Fe\n0.487917 0.497590 0.500000 Fe\n0.485484 0.165893 0.500000 Fe\n0.485895 0.828744 0.500000 Fe\n0.669859 0.001185 0.000000 Fe\n0.680216 0.330005 0.000000 Fe\n0.680264 0.665099 0.000000 Fe\n0.841583 0.183950 0.500000 Fe\n0.821218 0.497267 0.500000 Fe\n0.835650 0.817434 0.500000 Fe\n0.068073 0.271745 0.500000 O\n0.062146 0.602928 0.500000 O\n0.064126 0.935530 0.500000 O\n0.099884 0.103203 0.000000 O\n0.097422 0.435778 0.000000 O\n0.104360 0.767285 0.000000 O\n0.396139 0.270226 0.500000 O\n0.397096 0.601149 0.500000 O\n0.399424 0.935303 0.500000 O\n0.434963 0.101541 0.000000 O\n0.434732 0.435874 0.000000 O\n0.433992 0.767346 0.000000 O\n0.729795 0.264298 0.500000 O\n0.731845 0.602849 0.500000 O\n0.767839 0.434196 0.000000 O\n0.768787 0.770316 0.000000 O\n0.903254 0.235576 0.000000 O\n0.938761 0.728524 0.500000 O\n0.232112 0.233098 0.000000 F\n0.229079 0.566115 0.000000 F\n0.232852 0.899734 0.000000 F\n0.267309 0.066365 0.500000 F\n0.267628 0.732537 0.500000 F\n0.264640 0.401094 0.500000 F\n0.564375 0.233378 0.000000 F\n0.565879 0.566924 0.000000 F\n0.567510 0.897921 0.000000 F\n0.600645 0.070771 0.500000 F\n0.600868 0.398879 0.500000 F\n0.600980 0.734149 0.500000 F\n0.738465 0.933002 0.500000 F\n0.772463 0.102253 0.000000 F\n0.898166 0.563036 0.000000 F\n0.898160 0.900509 0.000000 F\n0.930540 0.063939 0.500000 F\n0.934051 0.402503 0.500000 F\n",
"nsites": 54,
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"elements": [
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"O",
"F"
],
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"density": 4.35539155448233,
"density_atomic": 0.08661813624572928,
"volume": 623.4260206985517,
"volume_molar": 6.952517129802503,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.67433973,
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"updated_at": "2021-11-28T01:34:50.658000Z",
"spacegroup": 6
},
{
"id": "mp-1218091",
"created_at": "2022-09-04T14:40:20.768116Z",
"structure_string": "Sr2 Pr2 Co4 O12\n1.0\n5.489401 0.000000 0.000000\n0.000000 5.551579 0.000000\n0.000000 5.435582 7.553714\nSr Pr Co O\n2 2 4 12\ndirect\n0.761874 0.248270 0.250999 Sr\n0.238126 0.248270 0.750999 Sr\n0.728894 0.759176 0.749251 Pr\n0.271106 0.759176 0.249251 Pr\n0.752177 0.999978 0.000056 Co\n0.247823 0.999978 0.500056 Co\n0.754149 0.499959 0.500053 Co\n0.245851 0.499959 0.000053 Co\n0.015573 0.185257 0.033804 O\n0.984427 0.185257 0.533804 O\n0.497879 0.799325 0.969157 O\n0.502121 0.799325 0.469157 O\n0.743640 0.698236 0.254209 O\n0.256360 0.698236 0.754209 O\n0.751627 0.319455 0.745979 O\n0.248373 0.319455 0.245979 O\n0.027003 0.772233 0.465882 O\n0.972997 0.772233 0.965882 O\n0.485160 0.218112 0.530610 O\n0.514840 0.218112 0.030610 O\n",
"nsites": 20,
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"elements": [
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"Pr",
"Co",
"O"
],
"chemical_system": "Co-O-Pr-Sr",
"density": 6.3823821981894,
"density_atomic": 0.08688163332575023,
"volume": 230.19825059012032,
"volume_molar": 6.931431338797288,
"formula_full": "Sr2 Pr2 Co4 O12",
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"formula_anonymous": "ABC2D6",
"energy": -145.94458756999998,
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},
{
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{
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{
"id": "mp-1212136",
"created_at": "2022-09-04T14:40:20.777494Z",
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"formula_full": "K3 Au1 F12",
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{
"id": "mp-1222330",
"created_at": "2022-09-04T14:40:20.780438Z",
"structure_string": "Lu1 Fe1 Cu1 O4\n1.0\n8.097532 -1.753077 0.000000\n8.097532 1.753077 0.000000\n7.717999 0.000000 3.012605\nLu Fe Cu O\n1 1 1 4\ndirect\n0.004635 0.004635 0.004635 Lu\n0.212396 0.212396 0.212396 Fe\n0.788275 0.788275 0.788275 Cu\n0.707554 0.707554 0.707554 O\n0.292760 0.292760 0.292760 O\n0.874418 0.874418 0.874418 O\n0.129372 0.129372 0.129372 O\n",
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],
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]
}