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{
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{
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"structure_string": "Li1 Zn2 Ru1\n1.0\n-5.108648 5.307352 7.549837\n5.108648 -5.307352 7.549837\n5.108648 5.307352 -7.549837\nLi Zn Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.256336 0.256336 Zn\n0.000000 0.743664 0.743664 Zn\n0.000000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Dy8 Cl16\n1.0\n-6.362239 0.000000 0.000000\n0.000000 0.000000 -7.156986\n0.000000 -12.468067 0.000000\nDy Cl\n8 16\ndirect\n0.817308 0.950154 0.597990 Dy\n0.182692 0.049846 0.402010 Dy\n0.682692 0.450154 0.402010 Dy\n0.182692 0.549846 0.097990 Dy\n0.317308 0.549846 0.597990 Dy\n0.817308 0.450154 0.902010 Dy\n0.317308 0.049846 0.902010 Dy\n0.682692 0.950154 0.097990 Dy\n0.684072 0.623255 0.708613 Cl\n0.315928 0.376745 0.291387 Cl\n0.815928 0.123255 0.291387 Cl\n0.315928 0.876745 0.208613 Cl\n0.184072 0.876745 0.708613 Cl\n0.684072 0.123255 0.791387 Cl\n0.184072 0.376745 0.791387 Cl\n0.815928 0.623255 0.208613 Cl\n0.980283 0.792550 0.955079 Cl\n0.019717 0.207450 0.044921 Cl\n0.519717 0.292550 0.044921 Cl\n0.019717 0.707450 0.455079 Cl\n0.480283 0.707450 0.955079 Cl\n0.980283 0.292550 0.544921 Cl\n0.480283 0.207450 0.544921 Cl\n0.519717 0.792550 0.455079 Cl\n",
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{
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"structure_string": "Zn4 H36 C16 N12 O24\n1.0\n8.566569 0.000000 0.000000\n0.000000 11.920002 0.000000\n0.000000 0.000000 8.980450\nZn H C N O\n4 36 16 12 24\ndirect\n0.253722 0.750000 0.250000 Zn\n0.246278 0.250000 0.250000 Zn\n0.746278 0.250000 0.750000 Zn\n0.753722 0.750000 0.750000 Zn\n0.250000 0.500000 0.176336 H\n0.250000 0.000000 0.323664 H\n0.750000 0.500000 0.823664 H\n0.750000 0.000000 0.676336 H\n0.590077 0.714153 0.428357 H\n0.909923 0.285847 0.428357 H\n0.590077 0.785847 0.071643 H\n0.909923 0.214153 0.071643 H\n0.409923 0.285847 0.571643 H\n0.090077 0.714153 0.571643 H\n0.409923 0.214153 0.928357 H\n0.090077 0.785847 0.928357 H\n0.331516 0.577221 0.568584 H\n0.168484 0.422779 0.568584 H\n0.331516 0.922779 0.931416 H\n0.168484 0.077221 0.931416 H\n0.668484 0.422779 0.431416 H\n0.831516 0.577221 0.431416 H\n0.668484 0.077221 0.068584 H\n0.831516 0.922779 0.068584 H\n0.414035 0.624149 0.740376 H\n0.085965 0.375851 0.740376 H\n0.414035 0.875851 0.759624 H\n0.085965 0.124149 0.759624 H\n0.585965 0.375851 0.259624 H\n0.914035 0.624149 0.259624 H\n0.585965 0.124149 0.240376 H\n0.914035 0.875851 0.240376 H\n0.313795 0.558767 0.962487 H\n0.186205 0.441233 0.962487 H\n0.313795 0.941233 0.537513 H\n0.186205 0.058767 0.537513 H\n0.686205 0.441233 0.037513 H\n0.813795 0.558767 0.037513 H\n0.686205 0.058767 0.462487 H\n0.813795 0.941233 0.462487 H\n0.250000 0.500000 0.298840 C\n0.250000 0.000000 0.201160 C\n0.750000 0.500000 0.701160 C\n0.750000 0.000000 0.798840 C\n0.518214 0.777716 0.487052 C\n0.981786 0.222284 0.487052 C\n0.518214 0.722284 0.012948 C\n0.981786 0.277716 0.012948 C\n0.481786 0.222284 0.512948 C\n0.018214 0.777716 0.512948 C\n0.481786 0.277716 0.987052 C\n0.018214 0.722284 0.987052 C\n0.250000 0.500000 0.756807 C\n0.250000 0.000000 0.743193 C\n0.750000 0.500000 0.243193 C\n0.750000 0.000000 0.256807 C\n0.339698 0.573035 0.682153 N\n0.160302 0.426965 0.682153 N\n0.339698 0.926965 0.817847 N\n0.160302 0.073035 0.817847 N\n0.660302 0.426965 0.317847 N\n0.839698 0.573035 0.317847 N\n0.660302 0.073035 0.182153 N\n0.839698 0.926965 0.182153 N\n0.250000 0.500000 0.905184 N\n0.250000 0.000000 0.594816 N\n0.750000 0.500000 0.094816 N\n0.750000 0.000000 0.405184 N\n0.258607 0.593832 0.365555 O\n0.241393 0.406168 0.365555 O\n0.258607 0.906168 0.134445 O\n0.241393 0.093832 0.134445 O\n0.741393 0.406168 0.634445 O\n0.758607 0.593832 0.634445 O\n0.741393 0.093832 0.865555 O\n0.758607 0.906168 0.865555 O\n0.397639 0.816051 0.421942 O\n0.102361 0.183949 0.421942 O\n0.397639 0.683949 0.078058 O\n0.102361 0.316051 0.078058 O\n0.602361 0.183949 0.578058 O\n0.897639 0.816051 0.578058 O\n0.602361 0.316051 0.921942 O\n0.897639 0.683949 0.921942 O\n0.560171 0.808374 0.616314 O\n0.939829 0.191626 0.616314 O\n0.560171 0.691626 0.883686 O\n0.939829 0.308374 0.883686 O\n0.439829 0.191626 0.383686 O\n0.060171 0.808374 0.383686 O\n0.439829 0.308374 0.116314 O\n0.060171 0.691626 0.116314 O\n",
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{
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"structure_string": "Ta8 Cr4 N4 O20\n1.0\n0.000005 4.760122 0.000002\n-0.032634 0.000004 9.259250\n9.530800 0.000009 -0.033586\nTa Cr N O\n8 4 4 20\ndirect\n0.994687 0.339147 0.001504 Ta\n0.994690 0.339154 0.501513 Ta\n0.494685 0.160844 0.248492 Ta\n0.494686 0.160854 0.748493 Ta\n0.999288 0.683109 0.491138 Ta\n0.999286 0.683109 0.991153 Ta\n0.499290 0.816881 0.258858 Ta\n0.499286 0.816901 0.758853 Ta\n0.000303 0.002821 0.999119 Cr\n0.500317 0.497186 0.750888 Cr\n0.000350 0.002841 0.499104 Cr\n0.500358 0.497155 0.250888 Cr\n0.700536 0.663374 0.348212 N\n0.700539 0.663390 0.848219 N\n0.200532 0.836620 0.401784 N\n0.200528 0.836615 0.901785 N\n0.804935 0.492784 0.100404 O\n0.804932 0.492786 0.600398 O\n0.304929 0.007214 0.149603 O\n0.304933 0.007214 0.649595 O\n0.805756 0.835527 0.098970 O\n0.805764 0.835519 0.598960 O\n0.305770 0.664476 0.151033 O\n0.305775 0.664481 0.651030 O\n0.801433 0.173051 0.098775 O\n0.801437 0.173053 0.598771 O\n0.301436 0.326945 0.151228 O\n0.301434 0.326950 0.651226 O\n0.695281 0.003638 0.344634 O\n0.695285 0.003634 0.844633 O\n0.195284 0.496361 0.405366 O\n0.195286 0.496368 0.905369 O\n0.697743 0.328444 0.349645 O\n0.697743 0.328449 0.849646 O\n0.197743 0.171554 0.400355 O\n0.197742 0.171551 0.900355 O\n",
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"structure_string": "Rb2 Re6 Br20\n1.0\n5.544951 7.762569 0.000000\n-5.544951 7.762569 0.000000\n0.000000 0.433185 10.661862\nRb Re Br\n2 6 20\ndirect\n0.789054 0.210946 0.000000 Rb\n0.210946 0.789054 0.000000 Rb\n0.408542 0.186973 0.373328 Re\n0.813027 0.591458 0.626672 Re\n0.186973 0.408542 0.373328 Re\n0.591458 0.813027 0.626672 Re\n0.238353 0.238353 0.193975 Re\n0.761647 0.761647 0.806025 Re\n0.289992 0.601611 0.299628 Br\n0.917564 0.917564 0.737958 Br\n0.082436 0.082436 0.262042 Br\n0.161153 0.161153 0.965646 Br\n0.529140 0.992482 0.810485 Br\n0.997704 0.675282 0.496822 Br\n0.710008 0.398389 0.700372 Br\n0.356482 0.356482 0.563314 Br\n0.324718 0.002296 0.503178 Br\n0.470860 0.007518 0.189515 Br\n0.398389 0.710008 0.700372 Br\n0.601611 0.289992 0.299628 Br\n0.632683 0.632683 0.954155 Br\n0.992482 0.529140 0.810485 Br\n0.838847 0.838847 0.034354 Br\n0.675281 0.997704 0.496822 Br\n0.367317 0.367317 0.045845 Br\n0.007518 0.470860 0.189515 Br\n0.643518 0.643518 0.436686 Br\n0.002296 0.324719 0.503178 Br\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Rb-Re",
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"formula_full": "Rb2 Re6 Br20",
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"updated_at": "2021-11-28T01:35:22.467000Z",
"spacegroup": 12
},
{
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"structure_string": "Mg16 Si40 N64\n1.0\n10.486666 0.000000 0.000000\n0.000000 9.596850 0.000000\n0.000000 0.000000 13.393963\nMg Si N\n16 40 64\ndirect\n0.098525 0.126912 0.007118 Mg\n0.598525 0.373088 0.992882 Mg\n0.901475 0.626912 0.492882 Mg\n0.401475 0.873088 0.507118 Mg\n0.901475 0.873088 0.992882 Mg\n0.401475 0.626912 0.007118 Mg\n0.098525 0.373088 0.507118 Mg\n0.598525 0.126912 0.492882 Mg\n0.373805 0.064339 0.077852 Mg\n0.873805 0.435661 0.922148 Mg\n0.626195 0.564339 0.422148 Mg\n0.126195 0.935661 0.577852 Mg\n0.626195 0.935661 0.922148 Mg\n0.126195 0.564339 0.077852 Mg\n0.373805 0.435661 0.577852 Mg\n0.873805 0.064339 0.422148 Mg\n0.406082 0.215729 0.852907 Si\n0.906082 0.284271 0.147093 Si\n0.593918 0.715729 0.647093 Si\n0.093918 0.784271 0.352907 Si\n0.593918 0.784271 0.147093 Si\n0.093918 0.715729 0.852907 Si\n0.406082 0.284271 0.352907 Si\n0.906082 0.215729 0.647093 Si\n0.170992 0.227777 0.723887 Si\n0.670992 0.272223 0.276113 Si\n0.829008 0.727777 0.776113 Si\n0.329008 0.772223 0.223887 Si\n0.829008 0.772223 0.276113 Si\n0.329008 0.727777 0.723887 Si\n0.170992 0.272223 0.223887 Si\n0.670992 0.227777 0.776113 Si\n0.254712 0.961432 0.848181 Si\n0.754712 0.538568 0.151819 Si\n0.745288 0.461432 0.651819 Si\n0.245288 0.038568 0.348181 Si\n0.745288 0.038568 0.151819 Si\n0.245288 0.461432 0.848181 Si\n0.254712 0.538568 0.348181 Si\n0.754712 0.961432 0.651819 Si\n0.985876 0.990130 0.783515 Si\n0.485876 0.509870 0.216485 Si\n0.014124 0.490130 0.716485 Si\n0.514124 0.009870 0.283515 Si\n0.014124 0.009870 0.216485 Si\n0.514124 0.490130 0.783515 Si\n0.985876 0.509870 0.283515 Si\n0.485876 0.990130 0.716485 Si\n0.835902 0.157819 0.954784 Si\n0.335902 0.342181 0.045216 Si\n0.164098 0.657819 0.545216 Si\n0.664098 0.842181 0.454784 Si\n0.164098 0.842181 0.045216 Si\n0.664098 0.657819 0.954784 Si\n0.835902 0.342181 0.454784 Si\n0.335902 0.157819 0.545216 Si\n0.935103 0.272447 0.022126 N\n0.435103 0.227553 0.977874 N\n0.064897 0.772447 0.477874 N\n0.564897 0.727553 0.522126 N\n0.064897 0.727553 0.977874 N\n0.564897 0.772447 0.022126 N\n0.935103 0.227553 0.522126 N\n0.435103 0.272447 0.477874 N\n0.945705 0.050917 0.897122 N\n0.445705 0.449083 0.102878 N\n0.054295 0.550917 0.602878 N\n0.554295 0.949083 0.397122 N\n0.054295 0.949083 0.102878 N\n0.554295 0.550917 0.897122 N\n0.945705 0.449083 0.397122 N\n0.445705 0.050917 0.602878 N\n0.740030 0.271802 0.888026 N\n0.240030 0.228198 0.111974 N\n0.259970 0.771802 0.611974 N\n0.759970 0.728198 0.388026 N\n0.259970 0.728198 0.111974 N\n0.759970 0.771802 0.888026 N\n0.740030 0.228198 0.388026 N\n0.240030 0.271802 0.611974 N\n0.255230 0.959096 0.975539 N\n0.755230 0.540904 0.024461 N\n0.744770 0.459096 0.524461 N\n0.244770 0.040904 0.475539 N\n0.744770 0.040904 0.024461 N\n0.244770 0.459096 0.975539 N\n0.255230 0.540904 0.475539 N\n0.755230 0.959096 0.524461 N\n0.036839 0.117937 0.696285 N\n0.536839 0.382063 0.303715 N\n0.963161 0.617937 0.803715 N\n0.463161 0.882063 0.196285 N\n0.963161 0.882063 0.303715 N\n0.463161 0.617937 0.696285 N\n0.036839 0.382063 0.196285 N\n0.536839 0.117937 0.803715 N\n0.380796 0.881488 0.783337 N\n0.880796 0.618512 0.216663 N\n0.619204 0.381488 0.716663 N\n0.119204 0.118512 0.283337 N\n0.619204 0.118512 0.216663 N\n0.119204 0.381488 0.783337 N\n0.380796 0.618512 0.283337 N\n0.880796 0.881488 0.716663 N\n0.263078 0.136647 0.812401 N\n0.763078 0.363353 0.187599 N\n0.736922 0.636647 0.687599 N\n0.236922 0.863353 0.312401 N\n0.736922 0.863353 0.187599 N\n0.236922 0.636647 0.812401 N\n0.263078 0.363353 0.312401 N\n0.763078 0.136647 0.687599 N\n0.116764 0.881643 0.800742 N\n0.616764 0.618357 0.199258 N\n0.883236 0.381643 0.699258 N\n0.383236 0.118357 0.300742 N\n0.883236 0.118357 0.199258 N\n0.383236 0.381643 0.800742 N\n0.116764 0.618357 0.300742 N\n0.616764 0.881643 0.699258 N\n",
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"elements": [
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"Si",
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],
"chemical_system": "Mg-N-Si",
"density": 2.9673021082944806,
"density_atomic": 0.08902377542761697,
"volume": 1347.954514662985,
"volume_molar": 6.764643187814983,
"formula_full": "Mg16 Si40 N64",
"formula_reduced": "Mg2Si5N8",
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"energy": -925.15751751,
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"updated_at": "2021-11-28T01:35:02.157000Z",
"spacegroup": 61
},
{
"id": "mp-610522",
"created_at": "2022-09-04T14:40:53.718990Z",
"structure_string": "Mn4 As2\n1.0\n3.615015 0.000000 0.000000\n0.000000 3.615015 0.000000\n0.000000 0.000000 6.334917\nMn As\n4 2\ndirect\n0.500000 0.000000 0.352818 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.647182 Mn\n0.500000 0.000000 0.738326 As\n0.000000 0.500000 0.261674 As\n",
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"elements": [
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],
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"formula_full": "Mn4 As2",
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"updated_at": "2021-11-28T01:34:58.073000Z",
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}
]
}