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{
"id": "mp-1199720",
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"structure_string": "Ge4 Sb8 H64 C16 S24 N8\n1.0\n11.155412 0.000000 0.000000\n0.000000 11.155412 0.000000\n0.000000 0.000000 14.014274\nGe Sb H C S N\n4 8 64 16 24 8\ndirect\n0.770158 0.229842 0.750000 Ge\n0.229842 0.770158 0.250000 Ge\n0.729842 0.729842 0.500000 Ge\n0.270158 0.270158 0.000000 Ge\n0.010919 0.396090 0.876187 Sb\n0.989081 0.603910 0.376187 Sb\n0.896090 0.489081 0.626187 Sb\n0.103910 0.510919 0.126187 Sb\n0.603910 0.989081 0.623813 Sb\n0.396090 0.010919 0.123813 Sb\n0.489081 0.896090 0.373813 Sb\n0.510919 0.103910 0.873813 Sb\n0.811259 0.116334 0.980057 H\n0.188741 0.883666 0.480057 H\n0.616334 0.688741 0.730057 H\n0.383666 0.311259 0.230057 H\n0.883666 0.188741 0.519943 H\n0.116334 0.811259 0.019943 H\n0.688741 0.616334 0.269943 H\n0.311259 0.383666 0.769943 H\n0.931741 0.178232 0.036292 H\n0.068259 0.821768 0.536292 H\n0.678232 0.568259 0.786292 H\n0.321768 0.431741 0.286292 H\n0.821768 0.068259 0.463708 H\n0.178232 0.931741 0.963708 H\n0.568259 0.678232 0.213708 H\n0.431741 0.321768 0.713708 H\n0.922939 0.968849 0.073701 H\n0.077061 0.031151 0.573701 H\n0.468849 0.577061 0.823701 H\n0.531151 0.422939 0.323701 H\n0.031151 0.077061 0.426299 H\n0.968849 0.922939 0.926299 H\n0.577061 0.468849 0.176299 H\n0.422939 0.531151 0.676299 H\n0.774308 0.991951 0.121351 H\n0.225692 0.008049 0.621351 H\n0.491951 0.725692 0.871351 H\n0.508049 0.274308 0.371351 H\n0.008049 0.225692 0.378649 H\n0.991951 0.774308 0.878649 H\n0.725692 0.491951 0.128649 H\n0.274308 0.508049 0.628649 H\n0.904135 0.059234 0.176065 H\n0.095865 0.940766 0.676065 H\n0.559234 0.595865 0.926065 H\n0.440766 0.404135 0.426065 H\n0.940766 0.095865 0.323935 H\n0.059234 0.904135 0.823935 H\n0.595865 0.559234 0.073935 H\n0.404135 0.440766 0.573935 H\n0.768373 0.311245 0.042234 H\n0.231627 0.688755 0.542234 H\n0.811245 0.731627 0.792234 H\n0.188755 0.268373 0.292234 H\n0.688755 0.231627 0.457766 H\n0.311245 0.768373 0.957766 H\n0.731627 0.811245 0.207766 H\n0.268373 0.188755 0.707766 H\n0.811511 0.262371 0.159466 H\n0.188489 0.737629 0.659466 H\n0.762371 0.688489 0.909466 H\n0.237629 0.311511 0.409466 H\n0.737629 0.188489 0.340534 H\n0.262371 0.811511 0.840534 H\n0.688489 0.762371 0.090534 H\n0.311511 0.237629 0.590534 H\n0.680080 0.199492 0.102474 H\n0.319920 0.800508 0.602474 H\n0.699492 0.819920 0.852474 H\n0.300508 0.180080 0.352474 H\n0.800508 0.319920 0.397526 H\n0.199492 0.680080 0.897526 H\n0.819920 0.699492 0.147526 H\n0.180080 0.300508 0.647526 H\n0.862182 0.032394 0.108671 C\n0.137818 0.967606 0.608671 C\n0.532394 0.637818 0.858671 C\n0.467606 0.362182 0.358671 C\n0.967606 0.137818 0.391329 C\n0.032394 0.862182 0.891329 C\n0.637818 0.532394 0.141329 C\n0.362182 0.467606 0.641329 C\n0.770538 0.234906 0.091604 C\n0.229462 0.765094 0.591604 C\n0.734906 0.729462 0.841604 C\n0.265094 0.270538 0.341604 C\n0.765094 0.229462 0.408396 C\n0.234906 0.770538 0.908396 C\n0.729462 0.734906 0.158396 C\n0.270538 0.265094 0.658396 C\n0.951854 0.546745 0.999316 S\n0.048146 0.453255 0.499316 S\n0.046745 0.548146 0.749316 S\n0.953255 0.451854 0.249316 S\n0.453255 0.048146 0.500684 S\n0.546745 0.951854 0.000684 S\n0.548146 0.046745 0.250684 S\n0.451854 0.953255 0.750684 S\n0.768922 0.392004 0.844521 S\n0.231078 0.607996 0.344521 S\n0.892004 0.731078 0.594521 S\n0.107996 0.268922 0.094521 S\n0.607996 0.231078 0.655479 S\n0.392004 0.768922 0.155479 S\n0.731078 0.892004 0.405479 S\n0.268922 0.107996 0.905479 S\n0.938571 0.244440 0.664687 S\n0.061429 0.755560 0.164687 S\n0.744440 0.561429 0.414687 S\n0.255560 0.438571 0.914687 S\n0.755560 0.061429 0.835313 S\n0.244440 0.938571 0.335313 S\n0.561429 0.744440 0.585313 S\n0.438571 0.255560 0.085313 S\n0.847216 0.140560 0.047670 N\n0.152784 0.859440 0.547670 N\n0.640560 0.652784 0.797670 N\n0.359440 0.347216 0.297670 N\n0.859440 0.152784 0.452330 N\n0.140560 0.847216 0.952330 N\n0.652784 0.640560 0.202330 N\n0.347216 0.359440 0.702330 N\n",
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"formula_full": "Ge4 Sb8 H64 C16 S24 N8",
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"energy": -626.48967282,
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"spacegroup": 92
},
{
"id": "mp-1028025",
"created_at": "2022-09-04T14:40:12.797015Z",
"structure_string": "Ba1 Y1 Mg14\n1.0\n6.682424 0.002278 0.000000\n-3.339240 5.783732 0.000000\n0.000000 0.000000 10.653955\nBa Y Mg\n1 1 14\ndirect\n0.166971 0.833485 0.125000 Ba\n0.179405 0.339702 0.125000 Y\n0.163783 0.331891 0.625000 Mg\n0.166270 0.833135 0.625000 Mg\n0.664926 0.332700 0.125000 Mg\n0.668021 0.332389 0.625000 Mg\n0.664926 0.832225 0.125000 Mg\n0.668021 0.835631 0.625000 Mg\n0.339663 0.177784 0.390793 Mg\n0.339663 0.177784 0.859207 Mg\n0.339663 0.661881 0.390793 Mg\n0.339663 0.661881 0.859207 Mg\n0.830899 0.165450 0.375881 Mg\n0.830899 0.165450 0.874119 Mg\n0.818612 0.659307 0.387167 Mg\n0.818612 0.659307 0.862833 Mg\n",
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"density": 2.2840872099994747,
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"volume": 411.84947301791334,
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{
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"structure_string": "Y3 Zn3 Pd3\n1.0\n3.680426 -6.374685 0.000000\n3.680426 6.374685 0.000000\n0.000000 0.000000 3.832834\nY Zn Pd\n3 3 3\ndirect\n0.593006 0.593006 0.000000 Y\n0.406994 0.000000 0.000000 Y\n0.000000 0.406994 0.000000 Y\n0.252163 0.252163 0.500000 Zn\n0.747837 0.000000 0.500000 Zn\n0.000000 0.747837 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n",
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{
"id": "mp-562523",
"created_at": "2022-09-04T14:40:12.707108Z",
"structure_string": "Cs6 Mo4 O12 F6\n1.0\n3.259197 -5.645095 0.000000\n3.259197 5.645095 0.000000\n0.000000 0.000000 15.786072\nCs Mo O F\n6 4 12 6\ndirect\n0.666667 0.333333 0.940611 Cs\n0.333333 0.666667 0.059389 Cs\n0.333333 0.666667 0.440611 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.559389 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.857461 Mo\n0.000000 0.000000 0.357461 Mo\n0.000000 0.000000 0.642539 Mo\n0.000000 0.000000 0.142539 Mo\n0.856415 0.143585 0.097735 O\n0.712829 0.856415 0.597735 O\n0.143585 0.287171 0.902265 O\n0.856415 0.712829 0.097735 O\n0.143585 0.856415 0.597735 O\n0.287171 0.143585 0.097735 O\n0.287171 0.143585 0.402265 O\n0.143585 0.856415 0.902265 O\n0.856415 0.712829 0.402265 O\n0.712829 0.856415 0.902265 O\n0.143585 0.287171 0.597735 O\n0.856415 0.143585 0.402265 O\n0.743780 0.871890 0.250000 F\n0.128110 0.871890 0.250000 F\n0.128110 0.256220 0.250000 F\n0.871890 0.743780 0.750000 F\n0.871890 0.128110 0.750000 F\n0.256220 0.128110 0.750000 F\n",
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{
"id": "mp-1246447",
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"structure_string": "Ga16 Bi16 N32\n1.0\n5.737379 0.000000 0.000000\n0.000000 10.745932 0.000000\n0.000000 0.000000 15.796365\nGa Bi N\n16 16 32\ndirect\n0.761994 0.007181 0.184470 Ga\n0.261994 0.492819 0.815530 Ga\n0.238006 0.507181 0.315530 Ga\n0.738006 0.992819 0.684470 Ga\n0.238006 0.992819 0.815530 Ga\n0.738006 0.507181 0.184470 Ga\n0.761994 0.492819 0.684470 Ga\n0.261994 0.007181 0.315530 Ga\n0.781120 0.268177 0.064066 Ga\n0.281120 0.231823 0.935934 Ga\n0.218880 0.768177 0.435934 Ga\n0.718880 0.731823 0.564066 Ga\n0.218880 0.731823 0.935934 Ga\n0.718880 0.768177 0.064066 Ga\n0.781120 0.231823 0.564066 Ga\n0.281120 0.268177 0.435934 Ga\n0.753286 0.998991 0.442369 Bi\n0.253286 0.501009 0.557631 Bi\n0.246714 0.498991 0.057631 Bi\n0.746714 0.001009 0.942369 Bi\n0.246714 0.001009 0.557631 Bi\n0.746714 0.498991 0.442369 Bi\n0.753286 0.501009 0.942369 Bi\n0.253286 0.998991 0.057631 Bi\n0.825969 0.272016 0.301916 Bi\n0.325969 0.227984 0.698084 Bi\n0.174031 0.772016 0.198084 Bi\n0.674031 0.727984 0.801916 Bi\n0.174031 0.727984 0.698084 Bi\n0.674031 0.772016 0.301916 Bi\n0.825969 0.227984 0.801916 Bi\n0.325969 0.272016 0.198084 Bi\n0.517447 0.426993 0.264337 N\n0.017447 0.073007 0.735663 N\n0.482553 0.926993 0.235663 N\n0.982553 0.573007 0.764337 N\n0.482553 0.573007 0.735663 N\n0.982553 0.926993 0.264337 N\n0.517447 0.073007 0.764337 N\n0.017447 0.426993 0.235663 N\n0.585601 0.322248 0.484022 N\n0.085601 0.177752 0.515978 N\n0.414399 0.822248 0.015978 N\n0.914399 0.677752 0.984022 N\n0.414399 0.677752 0.515978 N\n0.914399 0.822248 0.484022 N\n0.585601 0.177752 0.984022 N\n0.085601 0.322248 0.015978 N\n0.638898 0.437601 0.073192 N\n0.138898 0.062399 0.926808 N\n0.361102 0.937601 0.426808 N\n0.861102 0.562399 0.573192 N\n0.361102 0.562399 0.926808 N\n0.861102 0.937601 0.073192 N\n0.638898 0.062399 0.573192 N\n0.138898 0.437601 0.426808 N\n0.748928 0.186384 0.175968 N\n0.248928 0.313616 0.824032 N\n0.251072 0.686384 0.324032 N\n0.751072 0.813616 0.675968 N\n0.251072 0.813616 0.824032 N\n0.751072 0.686384 0.175968 N\n0.748928 0.313616 0.675968 N\n0.248928 0.186384 0.324032 N\n",
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{
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"structure_string": "Li1 Ta2 S4\n1.0\n1.679842 -2.909572 0.000000\n1.679842 2.909572 0.000000\n0.000000 0.000000 12.893463\nLi Ta S\n1 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.246969 Ta\n0.000000 0.000000 0.753031 Ta\n0.333333 0.666667 0.370494 S\n0.666667 0.333333 0.629506 S\n0.666667 0.333333 0.871446 S\n0.333333 0.666667 0.128554 S\n",
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{
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{
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{
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