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{
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{
"id": "mp-1215921",
"created_at": "2022-09-04T14:39:06.719128Z",
"structure_string": "Y1 Ho1 C4\n1.0\n2.590801 -3.100822 0.000000\n2.590801 3.100822 0.000000\n0.000000 0.000000 5.181218\nY Ho C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.604837 0.395163 0.000000 C\n0.105169 0.894831 0.500000 C\n0.894831 0.105169 0.500000 C\n0.395163 0.604837 0.000000 C\n",
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{
"id": "mp-759502",
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"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.198991 0.000000 0.000000\n-1.966875 7.097018 0.000000\n-1.724824 -2.875271 9.630246\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.351937 0.128903 0.279266 Li\n0.648063 0.871097 0.720734 Li\n0.744578 0.743201 0.248848 V\n0.255422 0.256799 0.751152 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.613764 0.286047 0.063029 P\n0.888858 0.207513 0.437384 P\n0.111142 0.792487 0.562616 P\n0.386236 0.713953 0.936971 P\n0.148754 0.794992 0.142304 H\n0.329991 0.682738 0.345508 H\n0.670009 0.317262 0.654492 H\n0.851246 0.205008 0.857696 H\n0.790669 0.157429 0.088018 O\n0.344771 0.219164 0.108408 O\n0.439468 0.715962 0.093434 O\n0.777369 0.502432 0.152984 O\n0.709536 0.998939 0.342052 O\n0.034842 0.881296 0.162520 O\n0.163832 0.269306 0.396920 O\n0.481010 0.625189 0.343777 O\n0.711997 0.339547 0.411728 O\n0.063052 0.789359 0.406143 O\n0.936948 0.210641 0.593857 O\n0.288003 0.660453 0.588272 O\n0.518990 0.374811 0.656223 O\n0.836168 0.730694 0.603080 O\n0.965158 0.118704 0.837480 O\n0.290464 0.001061 0.657948 O\n0.222631 0.497568 0.847016 O\n0.560532 0.284038 0.906566 O\n0.655229 0.780836 0.891592 O\n0.209331 0.842571 0.911982 O\n",
"nsites": 34,
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"elements": [
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"density": 3.120181897984214,
"density_atomic": 0.09568559539800041,
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"volume_molar": 6.29367538023999,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.14288188,
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"band_gap": 1.3166,
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"spacegroup": 2
},
{
"id": "mp-1222030",
"created_at": "2022-09-04T14:39:06.828826Z",
"structure_string": "Mn4 Fe8 P8 O44\n1.0\n7.920902 0.000000 0.000000\n0.000000 9.546198 0.000000\n0.000000 0.000000 9.673987\nMn Fe P O\n4 8 8 44\ndirect\n0.359977 0.383333 0.792417 Mn\n0.859977 0.616667 0.207583 Mn\n0.859977 0.116667 0.292417 Mn\n0.359977 0.883333 0.707583 Mn\n0.998810 0.502081 0.751235 Fe\n0.498810 0.997919 0.251235 Fe\n0.498810 0.497919 0.248765 Fe\n0.998810 0.002081 0.748765 Fe\n0.137492 0.879884 0.208131 Fe\n0.637492 0.120116 0.791869 Fe\n0.637492 0.620116 0.708131 Fe\n0.137492 0.379884 0.291869 Fe\n0.715439 0.392416 0.961752 P\n0.784713 0.892806 0.043079 P\n0.215439 0.607584 0.038248 P\n0.284713 0.107194 0.956921 P\n0.284713 0.607194 0.543079 P\n0.215439 0.107584 0.461752 P\n0.784713 0.392806 0.456921 P\n0.715439 0.892416 0.538248 P\n0.582569 0.470755 0.866578 O\n0.912778 0.975097 0.140279 O\n0.082569 0.529245 0.133422 O\n0.412778 0.024903 0.859721 O\n0.412778 0.524903 0.640279 O\n0.082569 0.029245 0.366578 O\n0.912778 0.475097 0.359721 O\n0.582569 0.970755 0.633422 O\n0.674777 0.234285 0.962055 O\n0.831398 0.734462 0.049967 O\n0.174777 0.765715 0.037945 O\n0.331398 0.265538 0.950033 O\n0.331398 0.765538 0.549967 O\n0.174777 0.265715 0.462055 O\n0.831398 0.234462 0.450033 O\n0.674777 0.734285 0.537945 O\n0.857299 0.149492 0.720606 O\n0.650363 0.654553 0.275205 O\n0.357299 0.850508 0.279394 O\n0.150363 0.345447 0.724795 O\n0.150363 0.845447 0.775205 O\n0.357299 0.350508 0.220606 O\n0.650363 0.154553 0.224795 O\n0.857299 0.649492 0.779394 O\n0.489319 0.255891 0.704922 O\n0.989319 0.744109 0.295078 O\n0.489319 0.755891 0.795078 O\n0.989319 0.244109 0.204922 O\n0.709405 0.453614 0.111307 O\n0.796828 0.943176 0.891628 O\n0.209405 0.546386 0.888693 O\n0.296828 0.056824 0.108372 O\n0.296828 0.556824 0.391628 O\n0.209405 0.046386 0.611307 O\n0.796828 0.443176 0.608372 O\n0.709405 0.953614 0.388693 O\n0.895503 0.411942 0.904468 O\n0.603330 0.913622 0.094439 O\n0.395503 0.588058 0.095532 O\n0.103330 0.086378 0.905561 O\n0.103330 0.586378 0.594439 O\n0.395503 0.088058 0.404468 O\n0.603330 0.413622 0.405561 O\n0.895503 0.911942 0.595532 O\n",
"nsites": 64,
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"elements": [
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"P",
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"chemical_system": "Fe-Mn-O-P",
"density": 3.6735933486325965,
"density_atomic": 0.08749221198172694,
"volume": 731.4936786987009,
"volume_molar": 6.883059215896548,
"formula_full": "Mn4 Fe8 P8 O44",
"formula_reduced": "MnFe2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -487.24668271,
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"updated_at": "2021-11-28T01:34:37.844000Z",
"spacegroup": 33
},
{
"id": "mp-1174271",
"created_at": "2022-09-04T14:39:06.840776Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.878531 0.000000 0.000000\n-1.375095 7.529383 0.000000\n-0.067319 -1.818874 9.611579\nLi Co O\n7 5 12\ndirect\n0.750535 0.000269 0.748532 Li\n0.249465 0.999731 0.251468 Li\n0.421253 0.340644 0.755618 Li\n0.921032 0.336341 0.247830 Li\n0.078968 0.663659 0.752170 Li\n0.578747 0.659356 0.244382 Li\n0.000000 0.500000 0.000000 Li\n0.670510 0.825830 0.997544 Co\n0.329490 0.174170 0.002456 Co\n0.165492 0.833114 0.497664 Co\n0.834508 0.166886 0.502336 Co\n0.500000 0.500000 0.500000 Co\n0.215762 0.920019 0.895938 O\n0.708640 0.917163 0.378857 O\n0.872984 0.235371 0.891140 O\n0.380627 0.259538 0.387786 O\n0.552187 0.609323 0.884516 O\n0.040226 0.580465 0.383304 O\n0.291360 0.082837 0.621143 O\n0.784238 0.079981 0.104062 O\n0.959774 0.419535 0.616696 O\n0.447813 0.390677 0.115484 O\n0.619373 0.740462 0.612214 O\n0.127016 0.764629 0.108860 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.266554576944881,
"density_atomic": 0.11520894556432981,
"volume": 208.31715699193686,
"volume_molar": 5.2271468422019245,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
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"energy": -149.42819411,
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},
{
"id": "mp-1225473",
"created_at": "2022-09-04T14:39:06.154522Z",
"structure_string": "Er2 Si2 Pd2\n1.0\n2.122062 5.161318 0.000000\n-2.122062 5.161318 0.000000\n0.000000 4.658680 5.130905\nEr Si Pd\n2 2 2\ndirect\n0.451675 0.451675 0.308419 Er\n0.548325 0.548325 0.691581 Er\n0.152579 0.152579 0.898461 Si\n0.847421 0.847421 0.101539 Si\n0.816650 0.816650 0.743174 Pd\n0.183350 0.183350 0.256826 Pd\n",
"nsites": 6,
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"elements": [
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"volume": 112.39387781717004,
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"formula_full": "Er2 Si2 Pd2",
"formula_reduced": "ErSiPd",
"formula_anonymous": "ABC",
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"spacegroup": 12
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{
"id": "mp-1175215",
"created_at": "2022-09-04T14:39:05.792217Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.958632 0.000000 0.000000\n-0.302531 5.982759 0.000000\n-1.450416 -1.562202 6.116340\nLi Mn Co O\n7 4 1 12\ndirect\n0.500799 0.000108 0.003852 Li\n0.164593 0.662104 0.670001 Li\n0.837610 0.823779 0.326200 Li\n0.498230 0.503702 0.002729 Li\n0.834815 0.338129 0.326528 Li\n0.163296 0.173844 0.671070 Li\n0.000973 0.500753 0.999663 Li\n0.001443 0.999480 0.001729 Mn\n0.671905 0.166276 0.669014 Mn\n0.674091 0.659821 0.667020 Mn\n0.324912 0.341235 0.332176 Mn\n0.327397 0.834402 0.331097 Co\n0.244983 0.241436 0.018863 O\n0.927323 0.905331 0.683689 O\n0.553873 0.085833 0.345770 O\n0.232297 0.778357 0.020489 O\n0.585147 0.573168 0.345698 O\n0.891368 0.410733 0.664337 O\n0.755678 0.757715 0.981959 O\n0.411498 0.425060 0.653420 O\n0.113165 0.590689 0.332755 O\n0.769585 0.220368 0.985384 O\n0.076319 0.097144 0.317782 O\n0.438699 0.910534 0.648775 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
"energy": -165.73759025,
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{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
"nsites": 80,
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],
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"density": 6.966161803595334,
"density_atomic": 0.08260481615086222,
"volume": 968.4665341291359,
"volume_molar": 7.29030223734375,
"formula_full": "Tb8 Gd4 Ga20 O48",
"formula_reduced": "Tb2GdGa5O12",
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"energy": -628.05986642,
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"spacegroup": 98
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{
"id": "mp-1188052",
"created_at": "2022-09-04T14:39:06.674526Z",
"structure_string": "Zr1 Ga1 Co2\n1.0\n0.000000 3.039806 3.039806\n3.039806 0.000000 3.039806\n3.039806 3.039806 0.000000\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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"formula_full": "Zr1 Ga1 Co2",
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{
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{
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"formula_full": "Ce3 Se6",
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{
"id": "mp-1030613",
"created_at": "2022-09-04T14:39:06.110351Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718936 -2.977284 0.000000\n1.718936 2.977284 0.000000\n0.000000 0.000000 39.098958\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.329225 Te\n0.000000 0.000000 0.705246 Te\n0.000000 0.000000 0.234373 Te\n0.000000 0.000000 0.609832 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.052114 Se\n0.333333 0.666667 0.427692 Se\n0.333333 0.666667 0.135757 Se\n0.333333 0.666667 0.511612 Se\n",
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"formula_full": "Te4 Mo2 W2 Se4",
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{
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"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.259382 0.000840 0.000006\n-2.628955 4.556540 0.000011\n0.000037 0.000074 26.513082\nLi Fe P O\n6 6 6 24\ndirect\n0.000002 0.999999 0.083356 Li\n0.000003 0.000001 0.583328 Li\n0.000000 0.000000 0.249953 Li\n0.000000 0.000001 0.750019 Li\n0.000000 0.999998 0.416628 Li\n0.999998 0.999999 0.916710 Li\n0.999989 0.499998 0.833306 Fe\n0.500027 0.499998 0.666696 Fe\n0.500005 0.999994 0.500026 Fe\n0.000022 0.499998 0.333335 Fe\n0.500003 0.500007 0.166650 Fe\n0.499993 0.000010 0.999974 Fe\n0.999998 0.499994 0.083331 P\n0.000002 0.500002 0.583253 P\n0.500000 0.499998 0.416602 P\n0.500002 0.500011 0.916751 P\n0.499998 0.000002 0.249991 P\n0.499999 0.000000 0.750076 P\n0.182715 0.778339 0.050699 O\n0.182813 0.778166 0.550612 O\n0.221962 0.817402 0.282678 O\n0.221757 0.817203 0.782709 O\n0.182998 0.405052 0.116032 O\n0.182954 0.404913 0.615962 O\n0.222079 0.405123 0.383930 O\n0.221710 0.404549 0.884065 O\n0.595445 0.778290 0.449271 O\n0.595210 0.778224 0.949380 O\n0.594988 0.816935 0.217318 O\n0.595111 0.817165 0.717355 O\n0.405007 0.183068 0.217317 O\n0.404882 0.182834 0.717355 O\n0.404551 0.221706 0.449271 O\n0.404790 0.221787 0.949378 O\n0.816996 0.594946 0.116030 O\n0.817042 0.595085 0.615962 O\n0.777921 0.594876 0.383930 O\n0.778292 0.595456 0.884064 O\n0.817283 0.221651 0.050699 O\n0.817185 0.221833 0.550613 O\n0.778038 0.182595 0.282678 O\n0.778239 0.182794 0.782709 O\n",
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"formula_full": "Li6 Fe6 P6 O24",
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]
}