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"results": [
{
"id": "mp-777803",
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"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n8.336526 0.000000 0.000000\n0.000000 7.068884 0.000000\n0.000000 3.120327 9.186771\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.858868 0.668956 0.914706 Li\n0.357591 0.326922 0.590619 Li\n0.857591 0.673078 0.409381 Li\n0.358868 0.331044 0.085294 Li\n0.500669 0.730687 0.891934 Mn\n0.000669 0.269313 0.108066 Mn\n0.998117 0.273449 0.605171 V\n0.498117 0.726551 0.394829 V\n0.178627 0.517988 0.800947 P\n0.789183 0.088820 0.894727 P\n0.282854 0.911759 0.609607 P\n0.679643 0.477033 0.700964 P\n0.179643 0.522967 0.299036 P\n0.782854 0.088241 0.390393 P\n0.289183 0.911180 0.105273 P\n0.678627 0.482012 0.199053 P\n0.329535 0.852063 0.970681 O\n0.706806 0.888169 0.932837 O\n0.035664 0.478694 0.907356 O\n0.340467 0.495725 0.875614 O\n0.676836 0.608455 0.800296 O\n0.433096 0.913291 0.702106 O\n0.153745 0.750202 0.704277 O\n0.655669 0.247894 0.801443 O\n0.937707 0.095273 0.799419 O\n0.171546 0.398621 0.693533 O\n0.840186 0.492908 0.621786 O\n0.537466 0.514629 0.594834 O\n0.326092 0.851905 0.476762 O\n0.695211 0.888965 0.430981 O\n0.195211 0.111035 0.569019 O\n0.826092 0.148095 0.523238 O\n0.037466 0.485371 0.405166 O\n0.340186 0.507092 0.378214 O\n0.671546 0.601379 0.306467 O\n0.437707 0.904727 0.200581 O\n0.155669 0.752106 0.198557 O\n0.653745 0.249798 0.295723 O\n0.933096 0.086709 0.297894 O\n0.176836 0.391545 0.199704 O\n0.840467 0.504275 0.124386 O\n0.535664 0.521306 0.092644 O\n0.206806 0.111831 0.067163 O\n0.829535 0.147937 0.029319 O\n",
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"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
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{
"id": "mp-1196645",
"created_at": "2022-09-04T14:45:29.312813Z",
"structure_string": "Cd8 S4 O24\n1.0\n7.400388 0.000000 0.000000\n0.000000 7.017503 0.000000\n0.000000 5.872014 10.255639\nCd S O\n8 4 24\ndirect\n0.027762 0.154836 0.823925 Cd\n0.472238 0.154836 0.323925 Cd\n0.972238 0.845164 0.176075 Cd\n0.527762 0.845164 0.676075 Cd\n0.165062 0.316942 0.495822 Cd\n0.334938 0.316942 0.995822 Cd\n0.834938 0.683058 0.504178 Cd\n0.665062 0.683058 0.004178 Cd\n0.503094 0.693160 0.279721 S\n0.996906 0.693160 0.779721 S\n0.496906 0.306840 0.720279 S\n0.003094 0.306840 0.220279 S\n0.439800 0.460827 0.362651 O\n0.060200 0.460827 0.862651 O\n0.560200 0.539173 0.637349 O\n0.939800 0.539173 0.137349 O\n0.483576 0.762662 0.139582 O\n0.016424 0.762662 0.639582 O\n0.516424 0.237338 0.860418 O\n0.983576 0.237338 0.360418 O\n0.698595 0.706134 0.310141 O\n0.801405 0.706134 0.810141 O\n0.301405 0.293866 0.689859 O\n0.198595 0.293866 0.189859 O\n0.392462 0.836718 0.312158 O\n0.107538 0.836718 0.812158 O\n0.607538 0.163282 0.687842 O\n0.892462 0.163282 0.187842 O\n0.172156 0.034705 0.018024 O\n0.327844 0.034705 0.518024 O\n0.827844 0.965295 0.981976 O\n0.672156 0.965295 0.481976 O\n0.937055 0.335841 0.618762 O\n0.562945 0.335841 0.118762 O\n0.062945 0.664159 0.381238 O\n0.437055 0.664159 0.881238 O\n",
"nsites": 36,
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"elements": [
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"volume": 532.5983570889362,
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"formula_full": "Cd8 S4 O24",
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"spacegroup": 14
},
{
"id": "mp-7670",
"created_at": "2022-09-04T14:45:29.321320Z",
"structure_string": "K4 Se6\n1.0\n3.842310 -5.373457 0.000000\n3.842310 5.373457 0.000000\n0.000000 0.000000 7.752184\nK Se\n4 6\ndirect\n0.098474 0.901526 0.371068 K\n0.901526 0.098474 0.871068 K\n0.588138 0.411862 0.649752 K\n0.411862 0.588138 0.149752 K\n0.792762 0.207238 0.317841 Se\n0.207238 0.792762 0.817841 Se\n0.088466 0.407710 0.499569 Se\n0.911534 0.592290 0.999569 Se\n0.592290 0.911534 0.499569 Se\n0.407710 0.088466 0.999569 Se\n",
"nsites": 10,
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"elements": [
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"volume": 320.11074112557185,
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"formula_full": "K4 Se6",
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"formula_anonymous": "A2B3",
"energy": -36.23985547,
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},
{
"id": "mp-1097390",
"created_at": "2022-09-04T14:45:29.326894Z",
"structure_string": "Hf2 Co1 Ru1\n1.0\n-4.445448 5.506053 7.785509\n4.445448 -5.506053 7.785509\n4.445448 5.506053 -7.785509\nHf Co Ru\n2 1 1\ndirect\n0.000000 0.247381 0.247381 Hf\n0.000000 0.752619 0.752619 Hf\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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"volume": 762.2596382326043,
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"formula_full": "Hf2 Co1 Ru1",
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"spacegroup": 71
},
{
"id": "mp-1222657",
"created_at": "2022-09-04T14:45:29.340664Z",
"structure_string": "Li2 Ge1 Pd1\n1.0\n0.000000 3.041107 3.041107\n3.041107 0.000000 3.041107\n3.041107 3.041107 0.000000\nLi Ge Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Pd\n",
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"formula_full": "Li2 Ge1 Pd1",
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"energy": -15.83508125,
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},
{
"id": "mp-1214414",
"created_at": "2022-09-04T14:45:29.347758Z",
"structure_string": "Ba4 P8 Pd4 O28\n1.0\n6.271060 0.000000 0.000000\n0.000000 7.613880 0.000000\n0.000000 0.000000 14.019339\nBa P Pd O\n4 8 4 28\ndirect\n0.250000 0.746901 0.239160 Ba\n0.750000 0.253099 0.760840 Ba\n0.750000 0.246901 0.260840 Ba\n0.250000 0.753099 0.739160 Ba\n0.250000 0.277815 0.118717 P\n0.750000 0.722185 0.881283 P\n0.750000 0.777815 0.381283 P\n0.250000 0.222185 0.618717 P\n0.250000 0.182543 0.415206 P\n0.750000 0.817457 0.584794 P\n0.750000 0.682543 0.084794 P\n0.250000 0.317457 0.915206 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.250000 0.036549 0.343535 O\n0.750000 0.963451 0.656465 O\n0.750000 0.536549 0.156465 O\n0.250000 0.463451 0.843535 O\n0.250000 0.398952 0.023091 O\n0.750000 0.601048 0.976909 O\n0.750000 0.898952 0.476909 O\n0.250000 0.101048 0.523091 O\n0.250000 0.397317 0.204343 O\n0.750000 0.602683 0.795657 O\n0.750000 0.897317 0.295657 O\n0.250000 0.102683 0.704343 O\n0.042813 0.294595 0.408029 O\n0.957187 0.705405 0.591971 O\n0.957187 0.794595 0.091971 O\n0.542813 0.705405 0.591971 O\n0.042813 0.205405 0.908029 O\n0.457187 0.294595 0.408029 O\n0.457187 0.205405 0.908029 O\n0.542813 0.794595 0.091971 O\n0.044767 0.162440 0.115695 O\n0.955233 0.837560 0.884305 O\n0.955233 0.662440 0.384305 O\n0.544767 0.837560 0.884305 O\n0.044767 0.337560 0.615695 O\n0.455233 0.162440 0.115695 O\n0.455233 0.337560 0.615695 O\n0.544767 0.662440 0.384305 O\n",
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{
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"structure_string": "Tl16 Sn4 S12\n1.0\n8.144440 0.000000 0.000000\n0.000000 8.144440 0.000000\n0.000000 0.000000 14.511395\nTl Sn S\n16 4 12\ndirect\n0.140335 0.159526 0.609238 Tl\n0.859665 0.840474 0.609238 Tl\n0.159526 0.140335 0.890762 Tl\n0.659526 0.359665 0.609238 Tl\n0.340474 0.640335 0.609238 Tl\n0.359665 0.659526 0.890762 Tl\n0.640335 0.340474 0.890762 Tl\n0.840474 0.859665 0.890762 Tl\n0.359665 0.340474 0.390762 Tl\n0.640335 0.659526 0.390762 Tl\n0.340474 0.359665 0.109238 Tl\n0.840474 0.140335 0.390762 Tl\n0.159526 0.859665 0.390762 Tl\n0.140335 0.840474 0.109238 Tl\n0.859665 0.159526 0.109238 Tl\n0.659526 0.640335 0.109238 Tl\n0.500000 0.000000 0.740046 Sn\n0.000000 0.500000 0.759954 Sn\n0.000000 0.500000 0.259954 Sn\n0.500000 0.000000 0.240046 Sn\n0.170276 0.829724 0.750000 S\n0.670276 0.670276 0.750000 S\n0.329724 0.329724 0.750000 S\n0.829724 0.170276 0.750000 S\n0.329724 0.670276 0.250000 S\n0.829724 0.829724 0.250000 S\n0.170276 0.170276 0.250000 S\n0.500000 0.000000 0.414703 S\n0.670276 0.329724 0.250000 S\n0.000000 0.500000 0.585297 S\n0.000000 0.500000 0.085297 S\n0.500000 0.000000 0.914703 S\n",
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{
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"created_at": "2022-09-04T14:45:30.150136Z",
"structure_string": "Li8 V4 Si4 O20\n1.0\n0.000034 -0.000060 4.540332\n6.425269 6.425271 -0.000037\n-6.424749 6.424751 -0.000134\nLi V Si O\n8 4 4 20\ndirect\n0.499961 0.000008 0.000020 Li\n0.500013 0.499982 0.499990 Li\n0.499986 0.499989 0.000019 Li\n0.500018 0.999994 0.499989 Li\n0.499947 0.250001 0.750068 Li\n0.500063 0.749994 0.249946 Li\n0.499911 0.250002 0.249940 Li\n0.500058 0.749992 0.750064 Li\n0.083675 0.750004 0.500127 V\n0.916629 0.249983 0.499948 V\n0.083207 0.250014 0.999945 V\n0.916640 0.750003 0.000032 V\n0.999941 0.499999 0.749979 Si\n0.000037 0.999993 0.250011 Si\n0.000034 0.500009 0.250017 Si\n0.999940 0.000002 0.749985 Si\n0.712836 0.250022 0.999976 O\n0.713313 0.750001 0.500062 O\n0.287078 0.750007 0.999932 O\n0.286866 0.249995 0.499995 O\n0.216766 0.602770 0.352774 O\n0.216593 0.102800 0.852737 O\n0.216581 0.397199 0.147210 O\n0.216849 0.897277 0.647304 O\n0.783212 0.397245 0.352741 O\n0.783332 0.897198 0.852755 O\n0.783372 0.602793 0.147234 O\n0.783214 0.102770 0.647238 O\n0.783236 0.397211 0.647236 O\n0.783373 0.897210 0.147228 O\n0.783330 0.602807 0.852748 O\n0.783194 0.102736 0.352738 O\n0.216849 0.602727 0.647298 O\n0.216567 0.102816 0.147209 O\n0.216608 0.397211 0.852738 O\n0.216771 0.897234 0.352767 O\n",
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{
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"created_at": "2022-09-04T14:45:31.513102Z",
"structure_string": "Yb4 Ge4 Rh4\n1.0\n4.398867 0.000000 0.000000\n0.000000 7.101700 0.000000\n0.000000 0.000000 7.202378\nYb Ge Rh\n4 4 4\ndirect\n0.750000 0.187106 0.508807 Yb\n0.250000 0.812894 0.491193 Yb\n0.750000 0.312894 0.008807 Yb\n0.250000 0.687106 0.991193 Yb\n0.750000 0.892753 0.200094 Ge\n0.250000 0.107247 0.799906 Ge\n0.750000 0.607247 0.700094 Ge\n0.250000 0.392753 0.299906 Ge\n0.250000 0.069523 0.146665 Rh\n0.750000 0.930477 0.853335 Rh\n0.250000 0.430477 0.646665 Rh\n0.750000 0.569523 0.353335 Rh\n",
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{
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