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"structure_string": "Bi8 Te6 N4\n1.0\n7.666064 -0.000000 0.000000\n0.000000 16.397955 0.000000\n0.000000 0.000000 4.115547\nBi Te N\n8 6 4\ndirect\n0.691233 0.937428 0.500000 Bi\n0.308766 0.062571 0.500000 Bi\n0.191234 0.562571 -0.000000 Bi\n0.808766 0.437428 -0.000000 Bi\n0.792122 0.642141 0.500000 Bi\n0.207877 0.357859 0.500000 Bi\n0.292123 0.857859 -0.000000 Bi\n0.707877 0.142141 -0.000000 Bi\n0.656573 0.780573 -0.000000 Te\n0.343427 0.219427 -0.000000 Te\n0.156573 0.719427 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.843427 0.280573 0.500000 Te\n0.110246 0.426272 -0.000000 N\n0.610246 0.073728 0.500000 N\n0.389753 0.926272 0.500000 N\n0.889753 0.573728 -0.000000 N\n",
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"structure_string": "K6 Si2 Te6\n1.0\n8.042167 0.007927 -2.192684\n-3.470627 7.254741 -2.192684\n0.011874 0.018864 8.850473\nK Si Te\n6 2 6\ndirect\n0.793136 0.793136 0.325027 K\n0.500000 0.000000 0.000000 K\n0.656249 0.343751 0.500000 K\n0.343751 0.656248 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.206863 0.206863 0.674974 K\n0.891457 0.891457 0.859846 Si\n0.108542 0.108542 0.140155 Si\n0.366466 0.366466 0.121575 Te\n0.633533 0.633533 0.878426 Te\n0.945493 0.251606 0.300140 Te\n0.748394 0.054507 0.699861 Te\n0.054506 0.748394 0.699860 Te\n0.251605 0.945493 0.300140 Te\n",
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"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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"structure_string": "Rb6 Pr2\n1.0\n4.494814 -7.785246 -0.000000\n4.494814 7.785246 0.000000\n0.000000 0.000000 7.385742\nRb Pr\n6 2\ndirect\n0.172188 0.827812 0.750000 Rb\n0.655623 0.827811 0.750000 Rb\n0.172188 0.344376 0.750000 Rb\n0.827812 0.172188 0.250000 Rb\n0.344376 0.172188 0.250000 Rb\n0.827811 0.655623 0.250000 Rb\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n",
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{
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"structure_string": "Sm8 Se12\n1.0\n4.109688 -0.000000 0.000000\n-0.000000 11.072796 0.000000\n0.000000 0.000000 11.358939\nSm Se\n8 12\ndirect\n0.250000 0.998073 0.694034 Sm\n0.750000 0.001928 0.305966 Sm\n0.750000 0.498072 0.805966 Sm\n0.250000 0.501928 0.194034 Sm\n0.250000 0.312918 0.512478 Sm\n0.750000 0.687083 0.487522 Sm\n0.750000 0.812918 0.987522 Sm\n0.250000 0.187083 0.012478 Sm\n0.750000 0.698907 0.227661 Se\n0.250000 0.301093 0.772339 Se\n0.250000 0.625195 0.955059 Se\n0.750000 0.374806 0.044941 Se\n0.750000 0.125194 0.544941 Se\n0.250000 0.943731 0.119858 Se\n0.750000 0.443731 0.380142 Se\n0.250000 0.556269 0.619858 Se\n0.750000 0.801094 0.727661 Se\n0.750000 0.056269 0.880143 Se\n0.250000 0.874806 0.455059 Se\n0.250000 0.198907 0.272339 Se\n",
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{
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"updated_at": "2022-09-04T14:36:03.004447Z",
"structure_string": "Tm8 Si8 O28\n1.0\n6.575453 -0.019649 -0.152593\n-0.258638 6.569166 -0.507235\n-0.048226 -0.011895 11.962471\nTm Si O\n8 8 28\ndirect\n0.454356 0.172243 0.885817 Tm\n0.820484 0.327173 0.111988 Tm\n0.179515 0.672828 0.888012 Tm\n0.871364 0.709185 0.634926 Tm\n0.545642 0.827758 0.114183 Tm\n0.616555 0.591574 0.356913 Tm\n0.383443 0.408427 0.643086 Tm\n0.128635 0.290816 0.365074 Tm\n0.639662 0.124732 0.377173 Si\n0.121545 0.779938 0.405412 Si\n0.878454 0.220063 0.594588 Si\n0.360336 0.875269 0.622827 Si\n0.988780 0.163540 0.826492 Si\n0.658885 0.647796 0.885784 Si\n0.341113 0.352205 0.114215 Si\n0.011218 0.836461 0.173507 Si\n0.274216 0.599464 0.375803 O\n0.725782 0.400537 0.624196 O\n0.912164 0.673244 0.449204 O\n0.087835 0.326757 0.550796 O\n0.098454 0.942441 0.305675 O\n0.901544 0.057560 0.694324 O\n0.502145 0.483156 0.813749 O\n0.885881 0.636077 0.215319 O\n0.497853 0.516845 0.186251 O\n0.502533 0.835350 0.917688 O\n0.497466 0.164652 0.082311 O\n0.856604 0.708768 0.816209 O\n0.143394 0.291234 0.183790 O\n0.728245 0.582727 0.008804 O\n0.271753 0.417274 0.991196 O\n0.569425 0.911808 0.306752 O\n0.799367 0.205903 0.908463 O\n0.430573 0.088193 0.693248 O\n0.542174 0.725516 0.580247 O\n0.787140 0.284604 0.311078 O\n0.212859 0.715397 0.688922 O\n0.781208 0.069184 0.487477 O\n0.218791 0.930817 0.512523 O\n0.151351 0.011752 0.876786 O\n0.848648 0.988249 0.123214 O\n0.114117 0.363924 0.784681 O\n0.457824 0.274485 0.419753 O\n0.200631 0.794098 0.091537 O\n",
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"created_at": "2022-09-04T14:37:59.962295Z",
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"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
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"structure_string": "Cr2 Hg10 S4 O10\n1.0\n6.997311 -0.090348 1.190284\n2.761220 7.781214 0.961021\n0.039141 -0.051124 9.441239\nCr Hg S O\n2 10 4 10\ndirect\n0.411399 0.626473 0.703428 Cr\n0.588601 0.373527 0.296571 Cr\n0.856510 0.436388 0.914684 Hg\n0.143490 0.563612 0.085316 Hg\n0.624153 0.718549 0.029789 Hg\n0.375847 0.281451 0.970211 Hg\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.197125 0.824971 0.352220 Hg\n0.802875 0.175028 0.647780 Hg\n0.670595 0.887588 0.351921 Hg\n0.329405 0.112411 0.648079 Hg\n0.095200 0.199516 0.473925 S\n0.904800 0.800484 0.526075 S\n0.421175 0.954799 0.191153 S\n0.578824 0.045201 0.808847 S\n0.393746 0.779821 0.570075 O\n0.259324 0.515804 0.695030 O\n0.740676 0.484196 0.304969 O\n0.651601 0.491162 0.692855 O\n0.348398 0.508838 0.307144 O\n0.350153 0.718312 0.860877 O\n0.649846 0.281687 0.139123 O\n0.022742 0.183046 0.842978 O\n0.977258 0.816954 0.157021 O\n0.606254 0.220178 0.429925 O\n",
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"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 3.0608308092374887,
"density_atomic": 0.07362022910801048,
"volume": 516.162479530579,
"volume_molar": 8.180008175694121,
"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8109243021052626,
"spacegroup": 11
}
]
}