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{
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"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n6.687779 0.000000 0.000000\n0.000000 5.234973 0.000000\n0.000000 0.145405 8.907485\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.494542 0.255698 0.264917 Na\n0.994542 0.744302 0.735083 Na\n0.505458 0.744302 0.735083 Na\n0.005458 0.255698 0.264917 Na\n0.750000 0.236201 0.916262 Na\n0.250000 0.763799 0.083738 Na\n0.250000 0.214480 0.644658 Mg\n0.750000 0.785520 0.355342 Mg\n0.750000 0.287592 0.582331 P\n0.250000 0.712408 0.417669 P\n0.250000 0.267627 0.935352 C\n0.750000 0.732373 0.064648 C\n0.250000 0.043016 0.874744 O\n0.750000 0.956984 0.125256 O\n0.250000 0.468325 0.846519 O\n0.750000 0.531675 0.153481 O\n0.250000 0.291912 0.079594 O\n0.750000 0.708088 0.920406 O\n0.936885 0.212942 0.677648 O\n0.436885 0.787058 0.322352 O\n0.063115 0.787058 0.322352 O\n0.563115 0.212942 0.677648 O\n0.750000 0.151303 0.429423 O\n0.250000 0.848697 0.570577 O\n0.250000 0.417585 0.447429 O\n0.750000 0.582415 0.552571 O\n",
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{
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"structure_string": "Li12 Ta4 O16\n1.0\n4.301759 4.295991 0.000000\n-4.301759 4.295991 0.000000\n0.000000 4.260255 8.378257\nLi Ta O\n12 4 16\ndirect\n0.305463 0.057484 0.635563 Li\n0.694537 0.942516 0.364437 Li\n0.057484 0.305463 0.135563 Li\n0.942516 0.694537 0.864437 Li\n0.432354 0.192753 0.885381 Li\n0.807247 0.567646 0.614619 Li\n0.567646 0.807247 0.114619 Li\n0.192753 0.432354 0.385381 Li\n0.644866 0.439006 0.374903 Li\n0.560994 0.355134 0.125097 Li\n0.355134 0.560994 0.625097 Li\n0.439006 0.644866 0.874903 Li\n0.938152 0.219829 0.875211 Ta\n0.780171 0.061848 0.624789 Ta\n0.061848 0.780171 0.124789 Ta\n0.219829 0.938152 0.375211 Ta\n0.052248 0.832985 0.611647 O\n0.832985 0.052248 0.111647 O\n0.167015 0.947752 0.888353 O\n0.947752 0.167015 0.388353 O\n0.288215 0.041675 0.138410 O\n0.958325 0.711785 0.361590 O\n0.711785 0.958325 0.861590 O\n0.041675 0.288215 0.638410 O\n0.578504 0.301366 0.617546 O\n0.698634 0.421496 0.882454 O\n0.421496 0.698634 0.382454 O\n0.301366 0.578504 0.117546 O\n0.821364 0.571863 0.132464 O\n0.428137 0.178636 0.367536 O\n0.178636 0.428137 0.867536 O\n0.571863 0.821364 0.632464 O\n",
"nsites": 32,
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"elements": [
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"volume": 309.6657064229451,
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"formula_full": "Li12 Ta4 O16",
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"spacegroup": 15
},
{
"id": "mp-975336",
"created_at": "2022-09-04T14:41:48.662164Z",
"structure_string": "K4 C4 S4 N4\n1.0\n6.479805 0.000000 0.000000\n0.000000 6.515581 0.000000\n0.000000 0.000000 11.139016\nK C S N\n4 4 4 4\ndirect\n0.250000 0.772203 0.886903 K\n0.250000 0.227797 0.386903 K\n0.750000 0.772203 0.613097 K\n0.750000 0.227797 0.113097 K\n0.250000 0.251557 0.985355 C\n0.250000 0.748443 0.485355 C\n0.750000 0.251557 0.514645 C\n0.750000 0.748443 0.014645 C\n0.250000 0.900461 0.604132 S\n0.250000 0.099539 0.104132 S\n0.750000 0.900461 0.895868 S\n0.750000 0.099539 0.395868 S\n0.250000 0.354385 0.897326 N\n0.250000 0.645615 0.397326 N\n0.750000 0.354385 0.602674 N\n0.750000 0.645615 0.102674 N\n",
"nsites": 16,
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"formula_full": "K4 C4 S4 N4",
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{
"id": "mp-557019",
"created_at": "2022-09-04T14:45:11.645114Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n7.015473 0.000000 0.000000\n0.000000 6.606246 0.000000\n0.000000 4.640558 16.962985\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.199542 0.764472 0.057148 Rb\n0.300458 0.764472 0.557148 Rb\n0.800458 0.235528 0.942852 Rb\n0.699542 0.235528 0.442852 Rb\n0.655084 0.861358 0.259221 Er\n0.155084 0.138642 0.240779 Er\n0.344916 0.138642 0.740779 Er\n0.844916 0.861358 0.759221 Er\n0.840832 0.370158 0.705871 Se\n0.659168 0.370158 0.205871 Se\n0.340832 0.629842 0.794129 Se\n0.159168 0.629842 0.294129 Se\n0.360850 0.242492 0.584999 Cl\n0.839874 0.887832 0.607138 Cl\n0.639150 0.757508 0.415001 Cl\n0.860850 0.757508 0.915001 Cl\n0.660126 0.887832 0.107138 Cl\n0.339874 0.112168 0.892862 Cl\n0.160126 0.112168 0.392862 Cl\n0.139150 0.242492 0.084999 Cl\n0.168389 0.821440 0.757245 O\n0.847343 0.505727 0.775760 O\n0.978475 0.815818 0.265035 O\n0.521525 0.815818 0.765035 O\n0.331611 0.821440 0.257245 O\n0.831611 0.178560 0.242755 O\n0.021525 0.184182 0.734965 O\n0.652657 0.505727 0.275760 O\n0.668389 0.178560 0.742755 O\n0.478475 0.184182 0.234965 O\n0.152657 0.494273 0.224240 O\n0.347343 0.494273 0.724240 O\n",
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"elements": [
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],
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"formula_full": "Rb4 Er4 Se4 Cl8 O12",
"formula_reduced": "RbErSeCl2O3",
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},
{
"id": "mp-1095215",
"created_at": "2022-09-04T14:46:42.242993Z",
"structure_string": "K2 Mg1 C2 O6\n1.0\n2.613612 4.501363 0.000000\n-2.613612 4.501363 0.000000\n0.000000 3.222278 5.907994\nK Mg C O\n2 1 2 6\ndirect\n0.784291 0.784291 0.638049 K\n0.215709 0.215709 0.361951 K\n0.000000 0.000000 0.000000 Mg\n0.396256 0.396256 0.791975 C\n0.603744 0.603744 0.208025 C\n0.261800 0.261800 0.765481 O\n0.738200 0.738200 0.234519 O\n0.248437 0.681034 0.799633 O\n0.681034 0.248437 0.799633 O\n0.751563 0.318966 0.200367 O\n0.318966 0.751563 0.200367 O\n",
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"formula_full": "K2 Mg1 C2 O6",
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"energy": -76.92140171,
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{
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"created_at": "2022-09-04T14:39:18.387532Z",
"structure_string": "Si2 C4 N8\n1.0\n6.684378 0.000000 0.000000\n0.000000 6.684378 0.000000\n0.000000 0.000000 6.684378\nSi C N\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.250000 C\n0.250000 0.250000 0.750000 C\n0.750000 0.750000 0.750000 C\n0.250000 0.750000 0.250000 C\n0.145541 0.854459 0.145541 N\n0.645541 0.645541 0.645541 N\n0.854459 0.854459 0.854459 N\n0.354459 0.645541 0.354459 N\n0.354459 0.354459 0.645541 N\n0.645541 0.354459 0.354459 N\n0.145541 0.145541 0.854459 N\n0.854459 0.145541 0.145541 N\n",
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],
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{
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"structure_string": "Sn4 H48 C24 N8 O16\n1.0\n7.262433 6.093978 0.000000\n-7.262433 6.093978 0.000000\n0.000000 5.924719 14.219901\nSn H C N O\n4 48 24 8 16\ndirect\n0.129977 0.027614 0.837681 Sn\n0.972386 0.870023 0.662319 Sn\n0.870023 0.972386 0.162319 Sn\n0.027614 0.129977 0.337681 Sn\n0.392593 0.282978 0.068305 H\n0.717022 0.607407 0.431695 H\n0.607407 0.717022 0.931695 H\n0.282978 0.392593 0.568305 H\n0.475395 0.128384 0.090307 H\n0.871616 0.524605 0.409693 H\n0.524605 0.871616 0.909693 H\n0.128384 0.475395 0.590307 H\n0.279302 0.095445 0.098296 H\n0.904555 0.720698 0.401704 H\n0.720698 0.904555 0.901704 H\n0.095445 0.279302 0.598296 H\n0.609442 0.368391 0.887079 H\n0.631609 0.390558 0.612921 H\n0.390558 0.631609 0.112921 H\n0.368391 0.609442 0.387079 H\n0.658812 0.204835 0.944280 H\n0.795165 0.341188 0.555720 H\n0.341188 0.795165 0.055720 H\n0.204835 0.658812 0.444280 H\n0.603148 0.213251 0.840132 H\n0.786749 0.396852 0.659868 H\n0.396852 0.786749 0.159868 H\n0.213251 0.603148 0.340132 H\n0.569760 0.871637 0.713441 H\n0.128363 0.430240 0.786559 H\n0.430240 0.128363 0.286559 H\n0.871637 0.569760 0.213441 H\n0.505311 0.039036 0.688419 H\n0.960964 0.494689 0.811581 H\n0.494689 0.960964 0.311581 H\n0.039036 0.505311 0.188419 H\n0.645970 0.004927 0.599046 H\n0.995073 0.354030 0.900954 H\n0.354030 0.995073 0.400954 H\n0.004927 0.645970 0.099046 H\n0.476552 0.666533 0.648405 H\n0.333467 0.523448 0.851595 H\n0.523448 0.333467 0.351595 H\n0.666533 0.476552 0.148405 H\n0.563753 0.797416 0.533218 H\n0.202584 0.436247 0.966782 H\n0.436247 0.202584 0.466782 H\n0.797416 0.563753 0.033218 H\n0.366709 0.707728 0.570539 H\n0.292272 0.633291 0.929461 H\n0.633291 0.292272 0.429461 H\n0.707728 0.366709 0.070539 H\n0.322755 0.119922 0.925283 C\n0.880078 0.677245 0.574717 C\n0.677245 0.880078 0.074717 C\n0.119922 0.322755 0.425283 C\n0.391136 0.170252 0.060321 C\n0.829748 0.608864 0.439679 C\n0.608864 0.829748 0.939679 C\n0.170252 0.391136 0.560321 C\n0.583672 0.244841 0.904926 C\n0.755159 0.416328 0.595074 C\n0.416328 0.755159 0.095074 C\n0.244841 0.583672 0.404926 C\n0.288122 0.907856 0.642830 C\n0.092144 0.711878 0.857170 C\n0.711878 0.092144 0.357170 C\n0.907856 0.288122 0.142830 C\n0.542890 0.953318 0.659209 C\n0.046682 0.457110 0.840791 C\n0.457110 0.046682 0.340791 C\n0.953318 0.542890 0.159209 C\n0.459648 0.755112 0.593072 C\n0.244888 0.540352 0.906928 C\n0.540352 0.244888 0.406928 C\n0.755112 0.459648 0.093072 C\n0.428521 0.175247 0.962182 N\n0.824753 0.571479 0.537818 N\n0.571479 0.824753 0.037818 N\n0.175247 0.428521 0.462182 N\n0.425498 0.876628 0.629638 N\n0.123372 0.574502 0.870362 N\n0.574502 0.123372 0.370362 N\n0.876628 0.425498 0.129638 N\n0.184852 0.060948 0.975563 O\n0.939052 0.815148 0.524437 O\n0.815148 0.939052 0.024437 O\n0.060948 0.184852 0.475563 O\n0.363114 0.126701 0.836310 O\n0.873299 0.636886 0.663690 O\n0.636886 0.873299 0.163690 O\n0.126701 0.363114 0.336310 O\n0.256128 0.007901 0.681193 O\n0.992099 0.743872 0.818807 O\n0.743872 0.992099 0.318807 O\n0.007901 0.256128 0.181193 O\n0.191856 0.831392 0.612526 O\n0.168608 0.808144 0.887474 O\n0.808144 0.168608 0.387474 O\n0.831392 0.191856 0.112526 O\n",
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"formula_full": "Sn4 H48 C24 N8 O16",
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{
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"structure_string": "As2 H12 N2 O8\n1.0\n-4.021390 -4.021390 3.516737\n-4.021390 4.021390 -3.516737\n4.021390 -4.021390 -3.516737\nAs H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 As\n0.000000 0.000000 0.000000 As\n0.634915 0.255982 0.702520 H\n0.946538 0.494018 0.628933 H\n0.365085 0.067605 0.621067 H\n0.053462 0.682395 0.547480 H\n0.553462 0.297480 0.932395 H\n0.134915 0.452520 0.505982 H\n0.446538 0.378933 0.744018 H\n0.865085 0.371067 0.317605 H\n0.890513 0.015513 0.625000 H\n0.109487 0.734487 0.125000 H\n0.390513 0.375000 0.265513 H\n0.609487 0.875000 0.984487 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.744946 0.036973 0.491249 O\n0.954276 0.713027 0.957973 O\n0.255054 0.746303 0.292027 O\n0.045724 0.003697 0.758751 O\n0.545724 0.508751 0.253697 O\n0.244946 0.241249 0.286973 O\n0.454276 0.707973 0.963027 O\n0.755054 0.042027 0.996303 O\n",
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