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{
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{
"id": "oqmd-684927",
"created_at": "2022-09-04T15:52:21.299099Z",
"updated_at": "2022-09-04T15:52:21.299127Z",
"structure_string": "Sr18 Mg72\n1.0\n10.429295 0.000000 0.000000\n-5.214648 9.032035 0.000000\n0.000000 0.000000 27.900565\nMg Sr\n72 18\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.666667 0.333333 0.046476 Mg\n0.233524 0.467049 0.054591 Mg\n0.233524 0.766476 0.054591 Mg\n0.532951 0.766476 0.054591 Mg\n0.512116 0.024233 0.119154 Mg\n0.512116 0.487884 0.119154 Mg\n0.975767 0.487884 0.119154 Mg\n0.333333 0.666667 0.148210 Mg\n0.167678 0.335356 0.153515 Mg\n0.167678 0.832322 0.153515 Mg\n0.664644 0.832322 0.153515 Mg\n0.000000 0.000000 0.158661 Mg\n0.355638 0.177819 0.188475 Mg\n0.822181 0.177819 0.188475 Mg\n0.822181 0.644362 0.188475 Mg\n0.099130 0.198259 0.250000 Mg\n0.099130 0.900870 0.250000 Mg\n0.801741 0.900870 0.250000 Mg\n0.355638 0.177819 0.311525 Mg\n0.822181 0.177819 0.311525 Mg\n0.822181 0.644362 0.311525 Mg\n0.000000 0.000000 0.341339 Mg\n0.167678 0.335356 0.346485 Mg\n0.167678 0.832322 0.346485 Mg\n0.664644 0.832322 0.346485 Mg\n0.333333 0.666667 0.351790 Mg\n0.512116 0.024233 0.380846 Mg\n0.512116 0.487884 0.380846 Mg\n0.975767 0.487884 0.380846 Mg\n0.233524 0.467049 0.445409 Mg\n0.233524 0.766476 0.445409 Mg\n0.532951 0.766476 0.445409 Mg\n0.666667 0.333333 0.453524 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.546476 Mg\n0.467049 0.233524 0.554591 Mg\n0.766476 0.233524 0.554591 Mg\n0.766476 0.532951 0.554591 Mg\n0.024233 0.512116 0.619154 Mg\n0.487884 0.512116 0.619154 Mg\n0.487884 0.975767 0.619154 Mg\n0.666667 0.333333 0.648210 Mg\n0.335356 0.167678 0.653515 Mg\n0.832322 0.167678 0.653515 Mg\n0.832322 0.664644 0.653515 Mg\n0.000000 0.000000 0.658661 Mg\n0.177819 0.355638 0.688475 Mg\n0.177819 0.822181 0.688475 Mg\n0.644362 0.822181 0.688475 Mg\n0.198259 0.099130 0.750000 Mg\n0.900870 0.099130 0.750000 Mg\n0.900870 0.801741 0.750000 Mg\n0.177819 0.355638 0.811525 Mg\n0.177819 0.822181 0.811525 Mg\n0.644362 0.822181 0.811525 Mg\n0.000000 0.000000 0.841339 Mg\n0.335356 0.167678 0.846485 Mg\n0.832322 0.167678 0.846485 Mg\n0.832322 0.664644 0.846485 Mg\n0.666667 0.333333 0.851790 Mg\n0.024233 0.512116 0.880846 Mg\n0.487884 0.512116 0.880846 Mg\n0.487884 0.975767 0.880846 Mg\n0.467049 0.233524 0.945409 Mg\n0.766476 0.233524 0.945409 Mg\n0.766476 0.532951 0.945409 Mg\n0.333333 0.666667 0.953524 Mg\n0.271179 0.135590 0.061833 Sr\n0.864410 0.135590 0.061833 Sr\n0.864410 0.728821 0.061833 Sr\n0.061187 0.530593 0.250000 Sr\n0.469407 0.530593 0.250000 Sr\n0.469407 0.938813 0.250000 Sr\n0.271179 0.135590 0.438167 Sr\n0.864410 0.135590 0.438167 Sr\n0.864410 0.728821 0.438167 Sr\n0.135590 0.271179 0.561833 Sr\n0.135590 0.864410 0.561833 Sr\n0.728821 0.864410 0.561833 Sr\n0.530593 0.061187 0.750000 Sr\n0.530593 0.469407 0.750000 Sr\n0.938813 0.469407 0.750000 Sr\n0.135590 0.271179 0.938167 Sr\n0.135590 0.864410 0.938167 Sr\n0.728821 0.864410 0.938167 Sr\n",
"nsites": 90,
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"elements": [
"Mg",
"Sr"
],
"chemical_system": "Mg-Sr",
"density": 2.1021514446646665,
"density_atomic": 0.03424435160945361,
"volume": 2628.1706550155354,
"volume_molar": 17.58579291756106,
"formula_full": "Sr18 Mg72",
"formula_reduced": "SrMg4",
"formula_anonymous": "AB4",
"formation_energy": -0.0302481035555584,
"spacegroup": 194
},
{
"id": "oqmd-32742",
"created_at": "2022-09-04T15:52:21.170263Z",
"updated_at": "2022-09-04T15:52:21.170295Z",
"structure_string": "Ca6 H48 Cl12 O24\n1.0\n8.630121 0.000000 0.000000\n0.000000 10.007071 0.000000\n-5.288457 0.000000 11.232760\nCa Cl H O\n6 12 48 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.255319 0.456689 0.136800 Ca\n0.744681 0.956689 0.363200 Ca\n0.000000 0.500000 0.500000 Ca\n0.255319 0.043311 0.636800 Ca\n0.744681 0.543311 0.863200 Ca\n0.832691 0.778340 0.007714 Cl\n0.747404 0.142629 0.024731 Cl\n0.175778 0.996911 0.238699 Cl\n0.824222 0.496911 0.261301 Cl\n0.252596 0.642629 0.475269 Cl\n0.167309 0.278340 0.492286 Cl\n0.832691 0.721660 0.507714 Cl\n0.747404 0.357371 0.524731 Cl\n0.175778 0.503089 0.738699 Cl\n0.824222 0.003089 0.761301 Cl\n0.252596 0.857371 0.975269 Cl\n0.167309 0.221660 0.992286 Cl\n0.886024 0.333140 0.048263 H\n0.427724 0.680088 0.062043 H\n0.596317 0.056946 0.109011 H\n0.443778 0.978854 0.116761 H\n0.568972 0.569154 0.123122 H\n0.897775 0.457929 0.124616 H\n0.046365 0.695950 0.141953 H\n0.802659 0.812180 0.161703 H\n0.503817 0.215883 0.182314 H\n0.621805 0.344553 0.220380 H\n0.845832 0.157418 0.222720 H\n0.194241 0.206431 0.245022 H\n0.805759 0.706431 0.254978 H\n0.154168 0.657418 0.277280 H\n0.378195 0.844553 0.279620 H\n0.496183 0.715883 0.317686 H\n0.197341 0.312180 0.338297 H\n0.953635 0.195950 0.358047 H\n0.102225 0.957929 0.375384 H\n0.431028 0.069154 0.376878 H\n0.556222 0.478854 0.383239 H\n0.403683 0.556946 0.390989 H\n0.572276 0.180088 0.437957 H\n0.113976 0.833140 0.451737 H\n0.886024 0.166860 0.548263 H\n0.427724 0.819912 0.562043 H\n0.596317 0.443054 0.609011 H\n0.443778 0.521146 0.616761 H\n0.568972 0.930846 0.623122 H\n0.897775 0.042071 0.624616 H\n0.046365 0.804050 0.641953 H\n0.802659 0.687820 0.661703 H\n0.503817 0.284117 0.682314 H\n0.621805 0.155447 0.720380 H\n0.845832 0.342582 0.722720 H\n0.194241 0.293569 0.745022 H\n0.805759 0.793569 0.754978 H\n0.154168 0.842582 0.777280 H\n0.378195 0.655447 0.779620 H\n0.496183 0.784117 0.817686 H\n0.197341 0.187820 0.838297 H\n0.953635 0.304050 0.858047 H\n0.102225 0.542071 0.875384 H\n0.431028 0.430846 0.876878 H\n0.556222 0.021146 0.883239 H\n0.403683 0.943054 0.890989 H\n0.572276 0.319912 0.937957 H\n0.113976 0.666860 0.951737 H\n0.920259 0.427979 0.056310 O\n0.445150 0.584953 0.082504 O\n0.540634 0.038450 0.162310 O\n0.502584 0.314090 0.190715 O\n0.150763 0.648937 0.197480 O\n0.798423 0.803576 0.239526 O\n0.201577 0.303576 0.260474 O\n0.849237 0.148937 0.302520 O\n0.497416 0.814090 0.309285 O\n0.459366 0.538450 0.337690 O\n0.554850 0.084953 0.417496 O\n0.079741 0.927979 0.443690 O\n0.920259 0.072021 0.556310 O\n0.445150 0.915047 0.582504 O\n0.540634 0.461550 0.662310 O\n0.502584 0.185910 0.690715 O\n0.150763 0.851063 0.697480 O\n0.798423 0.696424 0.739526 O\n0.201577 0.196424 0.760474 O\n0.849237 0.351063 0.802520 O\n0.497416 0.685910 0.809285 O\n0.459366 0.961550 0.837690 O\n0.554850 0.415047 0.917496 O\n0.079741 0.572021 0.943690 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Cl",
"H",
"O"
],
"chemical_system": "Ca-Cl-H-O",
"density": 1.879958044506406,
"density_atomic": 0.0927752564845024,
"volume": 970.0862429308834,
"volume_molar": 6.491106560299261,
"formula_full": "Ca6 H48 Cl12 O24",
"formula_reduced": "CaH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"formation_energy": -1.4625318810373331,
"spacegroup": 14
},
{
"id": "oqmd-676420",
"created_at": "2022-09-04T15:52:21.686068Z",
"updated_at": "2022-09-04T15:52:21.686102Z",
"structure_string": "Na12 Ge24 O54\n1.0\n11.172997 0.000000 0.000000\n-5.586498 9.676099 0.000000\n0.000000 0.000000 9.715340\nGe Na O\n24 12 54\ndirect\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.057148 Ge\n0.150785 0.496523 0.197900 Ge\n0.503477 0.654263 0.197900 Ge\n0.345737 0.849215 0.197900 Ge\n0.175524 0.000000 0.250000 Ge\n0.000000 0.175524 0.250000 Ge\n0.824476 0.824476 0.250000 Ge\n0.496523 0.150785 0.302100 Ge\n0.849215 0.345737 0.302100 Ge\n0.654263 0.503477 0.302100 Ge\n0.333333 0.666667 0.442852 Ge\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.557148 Ge\n0.345737 0.496523 0.697900 Ge\n0.150785 0.654263 0.697900 Ge\n0.503477 0.849215 0.697900 Ge\n0.824476 0.000000 0.750000 Ge\n0.175524 0.175524 0.750000 Ge\n0.000000 0.824476 0.750000 Ge\n0.654263 0.150785 0.802100 Ge\n0.496523 0.345737 0.802100 Ge\n0.849215 0.503477 0.802100 Ge\n0.333333 0.666667 0.942852 Ge\n0.667263 0.005938 0.078339 Na\n0.338674 0.332737 0.078339 Na\n0.994062 0.661326 0.078339 Na\n0.332737 0.338674 0.421661 Na\n0.005938 0.667263 0.421661 Na\n0.661326 0.994062 0.421661 Na\n0.338674 0.005938 0.578339 Na\n0.994062 0.332737 0.578339 Na\n0.667263 0.661326 0.578339 Na\n0.005938 0.338674 0.921661 Na\n0.661326 0.667263 0.921661 Na\n0.332737 0.994062 0.921661 Na\n0.402530 0.575891 0.050823 O\n0.173361 0.597470 0.050823 O\n0.424109 0.826639 0.050823 O\n0.897169 0.053072 0.121111 O\n0.155903 0.102831 0.121111 O\n0.946928 0.844097 0.121111 O\n0.097584 0.324067 0.139780 O\n0.675933 0.773517 0.139780 O\n0.226483 0.902416 0.139780 O\n0.733445 0.242329 0.173443 O\n0.508885 0.266555 0.173443 O\n0.757671 0.491115 0.173443 O\n0.499153 0.000000 0.250000 O\n0.000000 0.499153 0.250000 O\n0.500847 0.500847 0.250000 O\n0.266555 0.508885 0.326557 O\n0.242329 0.733445 0.326557 O\n0.491115 0.757671 0.326557 O\n0.324067 0.097584 0.360220 O\n0.902416 0.226483 0.360220 O\n0.773517 0.675933 0.360220 O\n0.102831 0.155903 0.378889 O\n0.053072 0.897169 0.378889 O\n0.844097 0.946928 0.378889 O\n0.597470 0.173361 0.449177 O\n0.575891 0.402530 0.449177 O\n0.826639 0.424109 0.449177 O\n0.173361 0.575891 0.550823 O\n0.424109 0.597470 0.550823 O\n0.402530 0.826639 0.550823 O\n0.155903 0.053072 0.621111 O\n0.946928 0.102831 0.621111 O\n0.897169 0.844097 0.621111 O\n0.226483 0.324067 0.639780 O\n0.097584 0.773517 0.639780 O\n0.675933 0.902416 0.639780 O\n0.508885 0.242329 0.673443 O\n0.757671 0.266555 0.673443 O\n0.733445 0.491115 0.673443 O\n0.500847 0.000000 0.750000 O\n0.499153 0.499153 0.750000 O\n0.000000 0.500847 0.750000 O\n0.242329 0.508885 0.826557 O\n0.491115 0.733445 0.826557 O\n0.266555 0.757671 0.826557 O\n0.773517 0.097584 0.860220 O\n0.324067 0.226483 0.860220 O\n0.902416 0.675933 0.860220 O\n0.053072 0.155903 0.878889 O\n0.844097 0.897169 0.878889 O\n0.102831 0.946928 0.878889 O\n0.575891 0.173361 0.949177 O\n0.826639 0.402530 0.949177 O\n0.597470 0.424109 0.949177 O\n",
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"elements": [
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"chemical_system": "Ge-Na-O",
"density": 4.558233885869437,
"density_atomic": 0.0856869175917029,
"volume": 1050.3353665824332,
"volume_molar": 7.028074914184014,
"formula_full": "Na12 Ge24 O54",
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"formula_anonymous": "A2B4C9",
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"spacegroup": 165
},
{
"id": "oqmd-11232",
"created_at": "2022-09-04T14:49:00.556019Z",
"updated_at": "2022-09-04T14:49:00.556046Z",
"structure_string": "Li2 V10 H36 N4 O38\n1.0\n7.843457 -0.076049 0.118167\n3.484352 8.644061 -0.203216\n0.629390 3.535983 9.309338\nH Li N O V\n36 2 4 38 10\ndirect\n0.761683 0.855190 0.019202 H\n0.410974 0.187917 0.034777 H\n0.767577 0.510517 0.036937 H\n0.705151 0.118085 0.049148 H\n0.245270 0.577038 0.065736 H\n0.190932 0.269832 0.079256 H\n0.378161 0.808395 0.107110 H\n0.308145 0.069657 0.152497 H\n0.920657 0.255274 0.164548 H\n0.606264 0.524059 0.230482 H\n0.402187 0.558143 0.255623 H\n0.874548 0.111013 0.271501 H\n0.375868 0.273237 0.283654 H\n0.473756 0.083142 0.319589 H\n0.617337 0.170028 0.393220 H\n0.776744 0.243423 0.410259 H\n0.258273 0.902871 0.446125 H\n0.583456 0.288784 0.493100 H\n0.416545 0.711223 0.506902 H\n0.741727 0.097133 0.553893 H\n0.223254 0.756563 0.589740 H\n0.382659 0.829955 0.606805 H\n0.526213 0.916865 0.680405 H\n0.624137 0.726773 0.716337 H\n0.125442 0.888982 0.728512 H\n0.597812 0.441862 0.744358 H\n0.393742 0.475932 0.769520 H\n0.079365 0.744696 0.835459 H\n0.691862 0.930342 0.847501 H\n0.621857 0.191606 0.892897 H\n0.809056 0.730171 0.920737 H\n0.754713 0.422957 0.934257 H\n0.294808 0.881875 0.950881 H\n0.232462 0.489452 0.963058 H\n0.589015 0.812097 0.965216 H\n0.238323 0.144807 0.980790 H\n0.568008 0.350334 0.111058 Li\n0.432006 0.649660 0.888947 Li\n0.287148 0.168493 0.060948 N\n0.682040 0.196152 0.465002 N\n0.317960 0.803844 0.535011 N\n0.712865 0.831519 0.939038 N\n0.385796 0.784747 0.017361 O\n0.321468 0.494484 0.023029 O\n0.080829 0.975345 0.119507 O\n0.010225 0.409995 0.125925 O\n0.048779 0.685900 0.133390 O\n0.760965 0.917849 0.178085 O\n0.730570 0.638896 0.193135 O\n0.818953 0.218031 0.198172 O\n0.431284 0.874202 0.235922 O\n0.514766 0.470927 0.248133 O\n0.481307 0.187820 0.261244 O\n0.233672 0.682843 0.338459 O\n0.198817 0.400045 0.349831 O\n0.173462 0.111653 0.351028 O\n0.955491 0.915346 0.385377 O\n0.920435 0.636138 0.395305 O\n0.900623 0.366903 0.397518 O\n0.634796 0.873802 0.438760 O\n0.603629 0.598576 0.442041 O\n0.396365 0.401431 0.557954 O\n0.365200 0.126201 0.561239 O\n0.099380 0.633098 0.602477 O\n0.079566 0.363864 0.604692 O\n0.044512 0.084659 0.614618 O\n0.826550 0.888344 0.648963 O\n0.801183 0.599959 0.650163 O\n0.766331 0.317169 0.661531 O\n0.518695 0.812178 0.738761 O\n0.485238 0.529065 0.751875 O\n0.568719 0.125806 0.764077 O\n0.181052 0.781973 0.801851 O\n0.269428 0.361110 0.806860 O\n0.239032 0.082153 0.821916 O\n0.951221 0.314107 0.866602 O\n0.989774 0.590021 0.874072 O\n0.919155 0.024661 0.880491 O\n0.678544 0.505507 0.976976 O\n0.614204 0.215244 0.982654 O\n0.010008 0.840011 0.226561 V\n0.971523 0.521333 0.230051 V\n0.645327 0.788278 0.294696 V\n0.193005 0.524681 0.468156 V\n0.140034 0.201901 0.470570 V\n0.859967 0.798101 0.529419 V\n0.806997 0.475338 0.531837 V\n0.354674 0.211726 0.705300 V\n0.028470 0.478679 0.769950 V\n0.989982 0.159992 0.773436 V\n",
"nsites": 90,
"nelements": 5,
"elements": [
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"Li",
"N",
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],
"chemical_system": "H-Li-N-O-V",
"density": 3.174250772672146,
"density_atomic": 0.14060470338548905,
"volume": 640.0923854819521,
"volume_molar": 4.283029383084996,
"formula_full": "Li2 V10 H36 N4 O38",
"formula_reduced": "LiV5H18N2O19",
"formula_anonymous": "AB2C5D18E19",
"formation_energy": -1.45454166418048,
"spacegroup": 2
},
{
"id": "oqmd-1054807",
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