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{
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"results": [
{
"id": "mp-850407",
"created_at": "2022-09-04T14:45:10.208828Z",
"structure_string": "Li2 Mn2 P2 H24 O20\n1.0\n6.175722 0.000000 0.000000\n0.000000 6.875089 0.000000\n0.000000 0.000000 11.010496\nLi Mn P H O\n2 2 2 24 20\ndirect\n0.499330 0.000000 0.935662 Li\n0.500670 0.500000 0.435662 Li\n0.384187 0.000000 0.643534 Mn\n0.615813 0.500000 0.143534 Mn\n0.006561 0.000000 0.267390 P\n0.993439 0.500000 0.767390 P\n0.740967 0.000000 0.471900 H\n0.838290 0.000000 0.608938 H\n0.987716 0.119488 0.764472 H\n0.216461 0.220235 0.452466 H\n0.828661 0.154036 0.071993 H\n0.627008 0.183940 0.306030 H\n0.375423 0.244927 0.292223 H\n0.624577 0.255073 0.792223 H\n0.372992 0.316060 0.806030 H\n0.171339 0.345964 0.571993 H\n0.783539 0.279765 0.952466 H\n0.012284 0.380512 0.264472 H\n0.161710 0.500000 0.108938 H\n0.259033 0.500000 0.971900 H\n0.012284 0.619488 0.264472 H\n0.783539 0.720235 0.952466 H\n0.171339 0.654036 0.571993 H\n0.372992 0.683940 0.806030 H\n0.624577 0.744927 0.792223 H\n0.375423 0.755073 0.292223 H\n0.627008 0.816060 0.306030 H\n0.828661 0.845964 0.071993 H\n0.216461 0.779765 0.452466 H\n0.987716 0.880512 0.764472 H\n0.992700 0.000000 0.127664 O\n0.772061 0.000000 0.323189 O\n0.045922 0.000000 0.721153 O\n0.702045 0.000000 0.560437 O\n0.125307 0.185215 0.314266 O\n0.473195 0.198902 0.797335 O\n0.287310 0.262430 0.530752 O\n0.712690 0.237570 0.030752 O\n0.526805 0.301098 0.297335 O\n0.874693 0.314785 0.814266 O\n0.007300 0.500000 0.627664 O\n0.227939 0.500000 0.823189 O\n0.297955 0.500000 0.060437 O\n0.954078 0.500000 0.221153 O\n0.874693 0.685215 0.814266 O\n0.526805 0.698902 0.297335 O\n0.712690 0.762430 0.030752 O\n0.287310 0.737570 0.530752 O\n0.473195 0.801098 0.797335 O\n0.125307 0.814785 0.314266 O\n",
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"formula_full": "Li2 Mn2 P2 H24 O20",
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"spacegroup": 31
},
{
"id": "mp-1026435",
"created_at": "2022-09-04T14:45:10.211927Z",
"structure_string": "Mg14 Ti1 Mo1\n1.0\n6.294065 0.000000 0.000000\n-3.147033 5.450820 -0.000000\n0.000000 0.000000 9.972250\nMg Ti Mo\n14 1 1\ndirect\n0.170542 0.835270 0.125000 Mg\n0.168338 0.834168 0.625000 Mg\n0.664730 0.329458 0.125000 Mg\n0.665832 0.331662 0.625000 Mg\n0.664730 0.835270 0.125000 Mg\n0.665832 0.834168 0.625000 Mg\n0.326263 0.173737 0.379805 Mg\n0.326263 0.173737 0.870195 Mg\n0.326263 0.652526 0.379805 Mg\n0.326263 0.652526 0.870195 Mg\n0.847474 0.173737 0.379805 Mg\n0.847474 0.173737 0.870195 Mg\n0.833333 0.666667 0.372789 Mg\n0.833333 0.666667 0.877211 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"elements": [
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"Ti",
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],
"chemical_system": "Mg-Mo-Ti",
"density": 2.349510141586737,
"density_atomic": 0.04676638070248322,
"volume": 342.1261119561135,
"volume_molar": 12.877072524195215,
"formula_full": "Mg14 Ti1 Mo1",
"formula_reduced": "Mg14TiMo",
"formula_anonymous": "ABC14",
"energy": -38.53500143,
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"spacegroup": 187
},
{
"id": "mp-26337",
"created_at": "2022-09-04T14:45:10.224255Z",
"structure_string": "Li6 Cr6 P8 O32\n1.0\n7.957726 0.000000 0.000000\n0.000000 7.570615 0.000000\n0.000000 0.658490 10.103938\nLi Cr P O\n6 6 8 32\ndirect\n0.359932 0.145194 0.923616 Li\n0.632571 0.339580 0.328027 Li\n0.132571 0.660420 0.671973 Li\n0.863697 0.848892 0.575845 Li\n0.859932 0.854806 0.076384 Li\n0.363697 0.151108 0.424155 Li\n0.643136 0.357476 0.820916 Cr\n0.143136 0.642524 0.179084 Cr\n0.510339 0.757069 0.125702 Cr\n0.493644 0.766717 0.623913 Cr\n0.993644 0.233283 0.376087 Cr\n0.010339 0.242931 0.874298 Cr\n0.200084 0.048437 0.143700 P\n0.700084 0.951563 0.856300 P\n0.687940 0.947386 0.357219 P\n0.302517 0.556009 0.890453 P\n0.312406 0.551307 0.399862 P\n0.802517 0.443991 0.109547 P\n0.187940 0.052614 0.642781 P\n0.812406 0.448693 0.600138 P\n0.697743 0.852214 0.223928 O\n0.801183 0.357746 0.970524 O\n0.431071 0.399366 0.407657 O\n0.802134 0.349271 0.473502 O\n0.851285 0.307559 0.721946 O\n0.855330 0.300067 0.214799 O\n0.142984 0.189375 0.034770 O\n0.136652 0.197063 0.532233 O\n0.197743 0.147786 0.776072 O\n0.580574 0.115242 0.855528 O\n0.189166 0.130280 0.278935 O\n0.566869 0.099164 0.344391 O\n0.879057 0.010896 0.895482 O\n0.379057 0.989104 0.104518 O\n0.371046 0.995570 0.604243 O\n0.871046 0.004430 0.395757 O\n0.129757 0.492830 0.346045 O\n0.689166 0.869720 0.721065 O\n0.080574 0.884758 0.144472 O\n0.642984 0.810625 0.965230 O\n0.066869 0.900836 0.655609 O\n0.636652 0.802937 0.467767 O\n0.355330 0.699933 0.785201 O\n0.301183 0.642254 0.029476 O\n0.351285 0.692441 0.278054 O\n0.931845 0.596198 0.096149 O\n0.302134 0.650729 0.526498 O\n0.931071 0.600634 0.592343 O\n0.629757 0.507170 0.653955 O\n0.127038 0.485660 0.856407 O\n0.627038 0.514340 0.143593 O\n0.431845 0.403802 0.903851 O\n",
"nsites": 52,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0372949109079563,
"density_atomic": 0.08542648334734826,
"volume": 608.710530533786,
"volume_molar": 7.049500955709111,
"formula_full": "Li6 Cr6 P8 O32",
"formula_reduced": "Li3Cr3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -407.43490617,
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"updated_at": "2021-11-28T01:36:48.062000Z",
"spacegroup": 4
},
{
"id": "mp-1212626",
"created_at": "2022-09-04T14:45:10.208685Z",
"structure_string": "H16 C16 N24\n1.0\n6.641637 0.000000 0.000000\n0.000000 7.617385 0.000000\n0.000000 0.000000 14.638439\nH C N\n16 16 24\ndirect\n0.004525 0.250000 0.537745 H\n0.995475 0.750000 0.462255 H\n0.495475 0.750000 0.037745 H\n0.504525 0.250000 0.962255 H\n0.198235 0.135589 0.585966 H\n0.801765 0.864411 0.414034 H\n0.301765 0.864411 0.085966 H\n0.801765 0.635589 0.414034 H\n0.698235 0.135589 0.914034 H\n0.198235 0.364411 0.585966 H\n0.698235 0.364411 0.914034 H\n0.301765 0.635589 0.085966 H\n0.033921 0.250000 0.651002 H\n0.966079 0.750000 0.348998 H\n0.466079 0.750000 0.151002 H\n0.533921 0.250000 0.848998 H\n0.011536 0.157850 0.121056 C\n0.988464 0.842150 0.878944 C\n0.488464 0.842150 0.621056 C\n0.988464 0.657850 0.878944 C\n0.511536 0.157850 0.378944 C\n0.011536 0.342150 0.121056 C\n0.511536 0.342150 0.378944 C\n0.488464 0.657850 0.621056 C\n0.361856 0.045673 0.343695 C\n0.638144 0.954327 0.656305 C\n0.138144 0.954327 0.843695 C\n0.638144 0.545673 0.656305 C\n0.861856 0.045673 0.156305 C\n0.361856 0.454327 0.343695 C\n0.861856 0.454327 0.156305 C\n0.138144 0.545673 0.843695 C\n0.111779 0.250000 0.590152 N\n0.888221 0.750000 0.409848 N\n0.388221 0.750000 0.090152 N\n0.611779 0.250000 0.909848 N\n0.183629 0.104638 0.079242 N\n0.816371 0.895362 0.920758 N\n0.316371 0.895362 0.579242 N\n0.816371 0.604638 0.920758 N\n0.683629 0.104638 0.420758 N\n0.183629 0.395362 0.079242 N\n0.683629 0.395362 0.420758 N\n0.316371 0.604638 0.579242 N\n0.282890 0.250000 0.054961 N\n0.717110 0.750000 0.945039 N\n0.217110 0.750000 0.554961 N\n0.782890 0.250000 0.445039 N\n0.231554 0.540329 0.314421 N\n0.768446 0.459671 0.685579 N\n0.268446 0.459671 0.814421 N\n0.768446 0.040329 0.685579 N\n0.731554 0.540329 0.185579 N\n0.231554 0.959671 0.314421 N\n0.731554 0.959671 0.185579 N\n0.268446 0.040329 0.814421 N\n",
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"elements": [
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],
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"volume": 740.5865307419883,
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"formula_full": "H16 C16 N24",
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"energy": -404.3601239,
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},
{
"id": "mp-559689",
"created_at": "2022-09-04T14:45:10.210645Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.992010 0.000000 0.000000\n0.000000 6.698598 0.000000\n0.000000 0.000000 10.072203\nLi Al Si O\n4 4 4 16\ndirect\n0.256624 0.984969 0.355207 Li\n0.756624 0.484969 0.144793 Li\n0.756624 0.015031 0.644793 Li\n0.256624 0.515031 0.855207 Li\n0.751495 0.514919 0.672422 Al\n0.251495 0.014919 0.827578 Al\n0.251495 0.485081 0.327578 Al\n0.751495 0.985081 0.172422 Al\n0.250679 0.279692 0.593813 Si\n0.250679 0.220308 0.093813 Si\n0.750679 0.779692 0.906187 Si\n0.750679 0.720308 0.406187 Si\n0.403898 0.036743 0.170327 O\n0.903898 0.963257 0.829673 O\n0.927027 0.297997 0.622271 O\n0.427027 0.702003 0.377729 O\n0.903898 0.536743 0.329673 O\n0.810226 0.724418 0.566286 O\n0.427027 0.797997 0.877729 O\n0.403898 0.463257 0.670327 O\n0.854451 0.569874 0.837978 O\n0.310226 0.275582 0.433714 O\n0.354451 0.430126 0.162022 O\n0.854451 0.930126 0.337978 O\n0.354451 0.069874 0.662022 O\n0.310226 0.224418 0.933714 O\n0.927027 0.202003 0.122271 O\n0.810226 0.775582 0.066286 O\n",
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"volume": 336.8091119423876,
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"formula_full": "Li4 Al4 Si4 O16",
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{
"id": "mp-1205123",
"created_at": "2022-09-04T14:45:10.220927Z",
"structure_string": "H8 Ru4 N8 Cl20 O4\n1.0\n6.659077 0.000000 0.000000\n0.000000 10.261807 0.000000\n0.000000 0.000000 13.474249\nH Ru N Cl O\n8 4 8 20 4\ndirect\n0.956500 0.750000 0.923947 H\n0.543500 0.750000 0.423947 H\n0.043500 0.250000 0.076053 H\n0.456500 0.250000 0.576053 H\n0.151213 0.750000 0.996753 H\n0.348787 0.750000 0.496753 H\n0.848787 0.250000 0.003247 H\n0.651213 0.250000 0.503247 H\n0.802293 0.750000 0.118450 Ru\n0.697707 0.750000 0.618450 Ru\n0.197707 0.250000 0.881550 Ru\n0.302293 0.250000 0.381550 Ru\n0.341579 0.498781 0.145231 N\n0.158421 0.001219 0.645231 N\n0.658421 0.998781 0.854769 N\n0.841579 0.501219 0.354769 N\n0.658421 0.501219 0.854769 N\n0.841579 0.998781 0.354769 N\n0.341579 0.001219 0.145231 N\n0.158421 0.498781 0.645231 N\n0.549281 0.750000 0.000315 Cl\n0.950719 0.750000 0.500315 Cl\n0.450719 0.250000 0.999685 Cl\n0.049281 0.250000 0.499685 Cl\n0.588057 0.750000 0.246955 Cl\n0.911943 0.750000 0.746955 Cl\n0.411943 0.250000 0.753045 Cl\n0.088057 0.250000 0.253045 Cl\n0.082234 0.750000 0.215353 Cl\n0.417766 0.750000 0.715353 Cl\n0.917766 0.250000 0.784647 Cl\n0.582234 0.250000 0.284647 Cl\n0.808621 0.526304 0.112386 Cl\n0.691379 0.973696 0.612386 Cl\n0.191379 0.026304 0.887614 Cl\n0.308621 0.473696 0.387614 Cl\n0.191379 0.473696 0.887614 Cl\n0.308621 0.026304 0.387614 Cl\n0.808621 0.973696 0.112386 Cl\n0.691379 0.526304 0.612386 Cl\n0.004433 0.750000 0.992448 O\n0.495567 0.750000 0.492448 O\n0.995567 0.250000 0.007552 O\n0.504433 0.250000 0.507552 O\n",
"nsites": 44,
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"formula_full": "H8 Ru4 N8 Cl20 O4",
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"energy": -182.49146221,
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{
"id": "mp-1221609",
"created_at": "2022-09-04T14:45:10.256322Z",
"structure_string": "Mn1 Ga1 Cu2 Se4\n1.0\n-2.807484 2.807484 5.686302\n2.807484 -2.807484 5.686302\n2.807484 2.807484 -5.686302\nMn Ga Cu Se\n1 1 2 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.127203 0.118445 0.494576 Se\n0.623869 0.632627 0.505424 Se\n0.367373 0.872797 0.991242 Se\n0.881555 0.376131 0.008758 Se\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Mn1 Ga1 Cu2 Se4",
"formula_reduced": "MnGa(CuSe2)2",
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"energy": -39.45257006,
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{
"id": "mp-1028211",
"created_at": "2022-09-04T14:45:10.303475Z",
"structure_string": "Ca1 Mg14 Al1\n1.0\n6.435896 0.035223 0.000000\n-3.187444 5.520814 0.000000\n0.000000 0.000000 10.460521\nCa Mg Al\n1 14 1\ndirect\n0.163174 0.831586 0.125000 Ca\n0.164581 0.332290 0.625000 Mg\n0.167863 0.833931 0.625000 Mg\n0.661887 0.336360 0.125000 Mg\n0.666342 0.330522 0.625000 Mg\n0.661887 0.825526 0.125000 Mg\n0.666342 0.835819 0.625000 Mg\n0.334094 0.172147 0.378868 Mg\n0.334094 0.172147 0.871132 Mg\n0.334094 0.661948 0.378868 Mg\n0.334094 0.661948 0.871132 Mg\n0.836709 0.168355 0.368578 Mg\n0.836709 0.168355 0.881422 Mg\n0.828715 0.664358 0.383479 Mg\n0.828715 0.664358 0.866521 Mg\n0.180700 0.340350 0.125000 Al\n",
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