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"structure_string": "Eu4 Y2 Sb2 O12\n1.0\n5.699488 0.000000 0.000000\n0.000000 5.827263 0.000000\n-5.655976 0.000000 8.130549\nEu O Sb Y\n4 12 2 2\ndirect\n0.235800 0.952354 0.249599 Eu\n0.764200 0.452354 0.250401 Eu\n0.235800 0.547646 0.749599 Eu\n0.764200 0.047646 0.750401 Eu\n0.769327 0.691984 0.050603 O\n0.866798 0.217927 0.054243 O\n0.333573 0.533171 0.235001 O\n0.666427 0.033171 0.264999 O\n0.133202 0.717927 0.445757 O\n0.230673 0.191984 0.449397 O\n0.769327 0.808016 0.550603 O\n0.866798 0.282073 0.554243 O\n0.333573 0.966829 0.735001 O\n0.666427 0.466829 0.764999 O\n0.133202 0.782073 0.945757 O\n0.230673 0.308016 0.949397 O\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n",
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{
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"structure_string": "K2 Rb4 Zr2 F12\n1.0\n6.337894 0.000000 0.000000\n0.000000 6.175258 0.000000\n-6.308939 0.000000 8.907166\nF K Rb Zr\n12 2 4 2\ndirect\n0.738723 0.834579 0.026746 F\n0.869471 0.267235 0.060698 F\n0.309936 0.023159 0.229088 F\n0.690064 0.523159 0.270912 F\n0.130529 0.767235 0.439302 F\n0.261277 0.334579 0.473254 F\n0.738723 0.665421 0.526746 F\n0.869471 0.232765 0.560698 F\n0.309936 0.476841 0.729088 F\n0.690064 0.976841 0.770912 F\n0.130529 0.732765 0.939302 F\n0.261277 0.165421 0.973254 F\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.243115 0.549086 0.249085 Rb\n0.756885 0.049086 0.250915 Rb\n0.243115 0.950914 0.749085 Rb\n0.756885 0.450914 0.750915 Rb\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n",
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"structure_string": "Na2 La2 Cr2 Te2 O12\n1.0\n5.613682 0.000000 0.000000\n0.000000 5.577735 0.000000\n-0.034156 0.000000 7.864333\nCr La Na O Te\n2 2 2 12 2\ndirect\n0.749301 0.750000 0.256517 Cr\n0.250699 0.250000 0.743483 Cr\n0.248555 0.750000 0.001315 La\n0.751445 0.250000 0.998685 La\n0.770441 0.250000 0.498828 Na\n0.229559 0.750000 0.501172 Na\n0.824071 0.750000 0.001599 O\n0.501860 0.001544 0.194131 O\n0.501860 0.498456 0.194131 O\n0.007142 0.501041 0.281474 O\n0.007142 0.998959 0.281474 O\n0.648430 0.750000 0.498560 O\n0.351570 0.250000 0.501440 O\n0.992858 0.001041 0.718526 O\n0.992858 0.498959 0.718526 O\n0.498140 0.501544 0.805869 O\n0.498140 0.998456 0.805869 O\n0.175929 0.250000 0.998401 O\n0.253991 0.250000 0.268098 Te\n0.746009 0.750000 0.731902 Te\n",
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"structure_string": "Ca4 Ho2 Sb2 O12\n1.0\n5.582704 0.000000 0.000000\n0.000000 5.794351 0.000000\n-5.555369 0.000000 8.029745\nCa Ho O Sb\n4 2 12 2\ndirect\n0.764706 0.946699 0.249432 Ca\n0.235294 0.446699 0.250568 Ca\n0.764706 0.553301 0.749432 Ca\n0.235294 0.053301 0.750568 Ca\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.766732 0.186783 0.056476 O\n0.882948 0.712866 0.063034 O\n0.348531 0.046412 0.234993 O\n0.651469 0.546412 0.265007 O\n0.117052 0.212866 0.436966 O\n0.233268 0.686783 0.443524 O\n0.766732 0.313217 0.556476 O\n0.882948 0.787134 0.563034 O\n0.348531 0.453588 0.734993 O\n0.651469 0.953588 0.765007 O\n0.117052 0.287134 0.936966 O\n0.233268 0.813217 0.943524 O\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n",
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"structure_string": "Na2 Tb2 Cd2 W2 O12\n1.0\n5.451325 0.000000 0.000000\n0.000000 5.675339 0.000000\n-0.012749 0.000000 8.015931\nCd Na O Tb W\n2 2 12 2 2\ndirect\n0.748649 0.263755 0.262808 Cd\n0.251351 0.763755 0.737192 Cd\n0.748057 0.814762 0.499885 Na\n0.251943 0.314762 0.500115 Na\n0.123138 0.822948 0.009652 O\n0.418691 0.501114 0.170967 O\n0.527547 0.956269 0.173737 O\n0.930877 0.626054 0.277506 O\n0.110774 0.080843 0.291974 O\n0.344338 0.719786 0.469608 O\n0.655662 0.219786 0.530392 O\n0.889226 0.580843 0.708026 O\n0.069123 0.126054 0.722494 O\n0.472453 0.456269 0.826263 O\n0.581309 0.001114 0.829033 O\n0.876862 0.322948 0.990348 O\n0.730127 0.704655 0.001461 Tb\n0.269873 0.204655 0.998539 Tb\n0.235018 0.774218 0.255199 W\n0.764982 0.274218 0.744801 W\n",
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"structure_string": "Na2 Eu2 Mg2 Te2 O12\n1.0\n5.529842 0.000000 0.000000\n0.000000 5.489246 0.000000\n-0.028114 0.000000 7.787001\nEu Mg Na O Te\n2 2 2 12 2\ndirect\n0.748240 0.750000 0.000965 Eu\n0.251760 0.250000 0.999035 Eu\n0.246966 0.750000 0.260034 Mg\n0.753034 0.250000 0.739966 Mg\n0.262702 0.250000 0.499701 Na\n0.737298 0.750000 0.500299 Na\n0.689936 0.250000 0.005447 O\n0.995931 0.005989 0.203293 O\n0.995931 0.494011 0.203293 O\n0.512199 0.004195 0.271018 O\n0.512199 0.495805 0.271018 O\n0.826075 0.250000 0.489655 O\n0.173925 0.750000 0.510345 O\n0.487801 0.504195 0.728982 O\n0.487801 0.995805 0.728982 O\n0.004069 0.505989 0.796707 O\n0.004069 0.994011 0.796707 O\n0.310064 0.750000 0.994553 O\n0.757701 0.250000 0.251784 Te\n0.242299 0.750000 0.748216 Te\n",
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"created_at": "2022-09-04T16:03:14.631661Z",
"updated_at": "2022-09-04T16:03:14.631671Z",
"structure_string": "Li8 Cr4 Ni4 H24\n1.0\n8.697903 0.000000 0.000000\n0.000000 7.874808 0.000000\n-0.548808 0.000000 4.505275\nCr H Li Ni\n4 24 8 4\ndirect\n0.249714 0.006596 0.236108 Cr\n0.750286 0.506596 0.263892 Cr\n0.249714 0.493404 0.736108 Cr\n0.750286 0.993404 0.763892 Cr\n0.146020 0.830905 0.035794 H\n0.140008 0.523310 0.035977 H\n0.641263 0.028979 0.059942 H\n0.652254 0.329150 0.063802 H\n0.127867 0.160939 0.091405 H\n0.614549 0.650062 0.126996 H\n0.385451 0.150062 0.373004 H\n0.872133 0.660939 0.408595 H\n0.347746 0.829150 0.436198 H\n0.358737 0.528979 0.440058 H\n0.859992 0.023310 0.464023 H\n0.853980 0.330905 0.464206 H\n0.146020 0.669095 0.535794 H\n0.140008 0.976690 0.535977 H\n0.641263 0.471021 0.559942 H\n0.652254 0.170850 0.563802 H\n0.127867 0.339061 0.591405 H\n0.614549 0.849938 0.626996 H\n0.385451 0.349938 0.873004 H\n0.872133 0.839061 0.908595 H\n0.347746 0.670850 0.936198 H\n0.358737 0.971021 0.940058 H\n0.859992 0.476690 0.964023 H\n0.853980 0.169095 0.964206 H\n0.046333 0.354840 0.214257 Li\n0.550758 0.858157 0.234912 Li\n0.449242 0.358157 0.265088 Li\n0.953667 0.854840 0.285743 Li\n0.046333 0.145160 0.714257 Li\n0.550758 0.641843 0.734912 Li\n0.449242 0.141843 0.765088 Li\n0.953667 0.645160 0.785743 Li\n0.246868 0.665665 0.235732 Ni\n0.753132 0.165665 0.264268 Ni\n0.246868 0.834335 0.735732 Ni\n0.753132 0.334335 0.764268 Ni\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cr",
"H",
"Li",
"Ni"
],
"chemical_system": "Cr-H-Li-Ni",
"density": 2.811512829852675,
"density_atomic": 0.1296236218962232,
"volume": 308.58573009188126,
"volume_molar": 4.645866757851692,
"formula_full": "Li8 Cr4 Ni4 H24",
"formula_reduced": "Li2CrNiH6",
"formula_anonymous": "ABC2D6",
"formation_energy": -0.1037124988105056,
"spacegroup": 14
}
]
}