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{
"id": "mp-1181036",
"created_at": "2022-09-04T14:39:44.872640Z",
"structure_string": "Li4 P12 N8 O44\n1.0\n8.134566 0.000000 -2.357135\n0.000000 16.602552 0.000000\n0.155811 0.000000 7.616064\nLi P N O\n4 12 8 44\ndirect\n0.416176 0.223035 0.824817 Li\n0.583824 0.723035 0.675183 Li\n0.583824 0.776965 0.175183 Li\n0.416176 0.276965 0.324817 Li\n0.490590 0.118413 0.145708 P\n0.509410 0.618413 0.354292 P\n0.509410 0.881587 0.854292 P\n0.490590 0.381587 0.645708 P\n0.166868 0.101339 0.888805 P\n0.833132 0.601339 0.611195 P\n0.833132 0.898661 0.111195 P\n0.166868 0.398661 0.388805 P\n0.751513 0.013034 0.363859 P\n0.248487 0.513034 0.136141 P\n0.248487 0.986966 0.636141 P\n0.751513 0.486966 0.863859 P\n0.023754 0.188625 0.116127 N\n0.976246 0.688625 0.383873 N\n0.976246 0.811375 0.883873 N\n0.023754 0.311375 0.616127 N\n0.722198 0.373771 0.132825 N\n0.277802 0.873771 0.367175 N\n0.277802 0.626229 0.867175 N\n0.722198 0.126229 0.632825 N\n0.550646 0.151589 0.991811 O\n0.449354 0.651589 0.508189 O\n0.449354 0.848411 0.008189 O\n0.550646 0.348411 0.491811 O\n0.485679 0.172099 0.302282 O\n0.514321 0.672099 0.197718 O\n0.514321 0.827901 0.697718 O\n0.485679 0.327901 0.802282 O\n0.306556 0.079002 0.066997 O\n0.693444 0.579002 0.433003 O\n0.693444 0.920998 0.933003 O\n0.306556 0.420998 0.566997 O\n0.140410 0.019840 0.771394 O\n0.859590 0.519840 0.728606 O\n0.859590 0.980160 0.228606 O\n0.140410 0.480160 0.271394 O\n0.208002 0.173489 0.793040 O\n0.791998 0.673489 0.706960 O\n0.791998 0.826511 0.206960 O\n0.208002 0.326511 0.293040 O\n0.003569 0.108373 0.947453 O\n0.996431 0.608373 0.552547 O\n0.996431 0.891627 0.052547 O\n0.003569 0.391627 0.447453 O\n0.277758 0.048201 0.507548 O\n0.722242 0.548201 0.992452 O\n0.722242 0.951799 0.492452 O\n0.277758 0.451799 0.007548 O\n0.832273 0.093024 0.442080 O\n0.167727 0.593024 0.057920 O\n0.167727 0.906976 0.557920 O\n0.832273 0.406976 0.942080 O\n0.581633 0.034819 0.216129 O\n0.418367 0.534819 0.283871 O\n0.418367 0.965181 0.783871 O\n0.581633 0.465181 0.716129 O\n0.654623 0.423344 0.183365 O\n0.345377 0.923344 0.316635 O\n0.345377 0.576656 0.816635 O\n0.654623 0.076656 0.683365 O\n0.898090 0.285306 0.605914 O\n0.101910 0.785306 0.894086 O\n0.101910 0.714694 0.394086 O\n0.898090 0.214694 0.105914 O\n",
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"formula_full": "Li4 P12 N8 O44",
"formula_reduced": "LiP3N2O11",
"formula_anonymous": "AB2C3D11",
"energy": -485.6460589200001,
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"updated_at": "2021-11-28T01:34:29.626000Z",
"spacegroup": 14
},
{
"id": "mp-1216622",
"created_at": "2022-09-04T14:46:04.740670Z",
"structure_string": "Tl1 As1 Pd6\n1.0\n7.443603 -2.278504 0.000000\n7.443603 2.278504 0.000000\n6.746148 0.000000 3.884366\nTl As Pd\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.633408 0.633408 0.633408 Pd\n0.112986 0.112986 0.112986 Pd\n0.887014 0.887014 0.887014 Pd\n0.366592 0.366592 0.366592 Pd\n0.241418 0.241418 0.241418 Pd\n0.758582 0.758582 0.758582 Pd\n",
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],
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"formula_full": "Tl1 As1 Pd6",
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},
{
"id": "mp-1209746",
"created_at": "2022-09-04T14:48:13.180273Z",
"structure_string": "Pr12 Se12 N4\n1.0\n4.187094 0.000000 0.000000\n0.000000 12.881121 0.000000\n0.000000 0.000000 13.590269\nPr Se N\n12 12 4\ndirect\n0.250000 0.716435 0.865767 Pr\n0.750000 0.283565 0.134233 Pr\n0.750000 0.783565 0.365767 Pr\n0.250000 0.216435 0.634233 Pr\n0.250000 0.580534 0.630602 Pr\n0.750000 0.419466 0.369398 Pr\n0.750000 0.919466 0.130602 Pr\n0.250000 0.080534 0.869398 Pr\n0.250000 0.533977 0.153955 Pr\n0.750000 0.466023 0.846045 Pr\n0.750000 0.966023 0.653955 Pr\n0.250000 0.033977 0.346045 Pr\n0.250000 0.767305 0.195435 Se\n0.750000 0.232695 0.804565 Se\n0.750000 0.732695 0.695435 Se\n0.250000 0.267305 0.304565 Se\n0.250000 0.084109 0.108117 Se\n0.750000 0.915891 0.891883 Se\n0.750000 0.415891 0.608117 Se\n0.250000 0.584109 0.391883 Se\n0.250000 0.863827 0.500430 Se\n0.750000 0.136173 0.499570 Se\n0.750000 0.636173 0.000430 Se\n0.250000 0.363827 0.999570 Se\n0.250000 0.549255 0.796867 N\n0.750000 0.450745 0.203133 N\n0.750000 0.950745 0.296867 N\n0.250000 0.049255 0.703133 N\n",
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"spacegroup": 62
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{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
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],
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"formula_full": "In4 Mo4 H4 Se4 O28",
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},
{
"id": "mp-569505",
"created_at": "2022-09-04T14:44:15.025766Z",
"structure_string": "Tb2 Re4 Si2 C2\n1.0\n1.979925 -5.448372 0.000000\n1.979925 5.448372 0.000000\n0.000000 0.000000 7.315482\nTb Re Si C\n2 4 2 2\ndirect\n0.457409 0.542591 0.750000 Tb\n0.542591 0.457409 0.250000 Tb\n0.174688 0.825312 0.560361 Re\n0.825312 0.174688 0.439639 Re\n0.825312 0.174688 0.060361 Re\n0.174688 0.825312 0.939639 Re\n0.734800 0.265200 0.750000 Si\n0.265200 0.734800 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"volume": 157.82959186930955,
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"formula_full": "Tb2 Re4 Si2 C2",
"formula_reduced": "TbRe2SiC",
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{
"id": "mp-642318",
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"structure_string": "Ba8 Tl4 N20 O40\n1.0\n4.970939 0.000000 0.000000\n0.000000 13.429805 0.000000\n0.000000 0.000000 19.042921\nBa Tl N O\n8 4 20 40\ndirect\n0.157019 0.751969 0.346404 Ba\n0.997592 0.632501 0.599540 Ba\n0.842981 0.251969 0.653596 Ba\n0.002408 0.132501 0.400460 Ba\n0.997592 0.132501 0.900460 Ba\n0.002408 0.632501 0.099540 Ba\n0.842981 0.751969 0.846404 Ba\n0.157019 0.251969 0.153596 Ba\n0.466712 0.895996 0.114194 Tl\n0.533288 0.895996 0.614194 Tl\n0.533288 0.395996 0.885806 Tl\n0.466712 0.395996 0.385806 Tl\n0.548772 0.205319 0.273437 N\n0.615185 0.948018 0.376733 N\n0.011253 0.495858 0.969043 N\n0.887630 0.997404 0.746641 N\n0.451228 0.205319 0.773437 N\n0.887630 0.497404 0.753359 N\n0.988747 0.995858 0.030957 N\n0.548772 0.705319 0.226563 N\n0.112370 0.497404 0.253359 N\n0.397532 0.144317 0.531546 N\n0.384815 0.948018 0.876733 N\n0.397532 0.644317 0.968454 N\n0.602468 0.144317 0.031546 N\n0.112370 0.997404 0.246641 N\n0.011253 0.995858 0.530957 N\n0.615185 0.448018 0.123267 N\n0.988747 0.495858 0.469043 N\n0.384815 0.448018 0.623267 N\n0.602468 0.644317 0.468454 N\n0.451228 0.705319 0.726563 N\n0.022716 0.919714 0.003301 O\n0.170037 0.549568 0.306761 O\n0.831379 0.905461 0.740962 O\n0.977284 0.919714 0.503301 O\n0.673042 0.863631 0.350971 O\n0.478663 0.685985 0.163150 O\n0.673042 0.363631 0.149029 O\n0.081086 0.311248 0.437320 O\n0.370311 0.957425 0.394984 O\n0.350850 0.152111 0.019422 O\n0.649150 0.152111 0.519422 O\n0.918914 0.311248 0.937320 O\n0.799439 0.708467 0.235533 O\n0.629689 0.957425 0.894984 O\n0.326958 0.363631 0.649029 O\n0.022716 0.419714 0.496699 O\n0.478663 0.185985 0.336850 O\n0.521337 0.185985 0.836850 O\n0.370311 0.457425 0.105016 O\n0.328669 0.166537 0.593450 O\n0.629689 0.457425 0.605016 O\n0.168621 0.905461 0.240962 O\n0.829963 0.049568 0.693239 O\n0.671331 0.166537 0.093450 O\n0.649150 0.652111 0.980578 O\n0.521337 0.685985 0.663150 O\n0.200561 0.208467 0.764467 O\n0.831379 0.405461 0.759038 O\n0.829963 0.549568 0.806761 O\n0.799439 0.208467 0.264467 O\n0.326958 0.863631 0.850971 O\n0.328669 0.666537 0.906550 O\n0.168621 0.405461 0.259038 O\n0.170037 0.049568 0.193239 O\n0.081086 0.811248 0.062680 O\n0.918914 0.811248 0.562680 O\n0.200561 0.708467 0.735533 O\n0.350850 0.652111 0.480578 O\n0.671331 0.666537 0.406550 O\n0.977284 0.419714 0.996699 O\n",
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"formula_full": "Ba8 Tl4 N20 O40",
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{
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"structure_string": "Li1 Ag1\n1.0\n3.192020 0.000000 0.000000\n0.000000 3.192020 0.000000\n0.000000 0.000000 3.192020\nLi Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ag\n",
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{
"id": "mp-780807",
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"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n1.721598 -5.664419 0.005909\n8.743049 5.750875 0.060569\n-1.706647 2.565052 5.052240\nLi Ti Cr O\n4 2 6 16\ndirect\n0.499998 0.749970 0.749963 Li\n0.499991 0.249989 0.249936 Li\n0.500049 0.750025 0.249963 Li\n0.500024 0.250008 0.749977 Li\n0.999949 0.999941 0.000041 Ti\n0.999925 0.499932 0.500006 Ti\n0.000007 0.500016 0.000003 Cr\n0.500076 0.500024 0.500072 Cr\n0.499967 0.500003 0.999956 Cr\n0.000011 0.000016 0.500022 Cr\n0.500038 0.000022 0.000048 Cr\n0.499999 0.000009 0.500003 Cr\n0.276893 0.400384 0.127875 O\n0.276918 0.900378 0.627880 O\n0.722966 0.099543 0.372115 O\n0.722961 0.599524 0.872082 O\n0.238591 0.606265 0.374260 O\n0.238628 0.106312 0.874270 O\n0.761461 0.893728 0.125745 O\n0.761480 0.393788 0.625732 O\n0.243955 0.608028 0.866679 O\n0.244018 0.108074 0.366720 O\n0.756040 0.891954 0.633315 O\n0.756096 0.392006 0.133353 O\n0.732933 0.603096 0.357972 O\n0.733047 0.103137 0.858102 O\n0.266941 0.896884 0.141904 O\n0.267040 0.396938 0.642006 O\n",
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