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{
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{
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"structure_string": "Y2 Er2 Tm2 Si4 Ni2 Ge2\n1.0\n5.164622 -2.088594 0.000000\n5.164622 2.088594 0.000000\n-4.775576 0.000000 12.714341\nEr Ge Ni Si Tm Y\n2 2 2 4 2 2\ndirect\n0.254651 0.254651 0.273526 Er\n0.745349 0.745349 0.726474 Er\n0.958486 0.958486 0.265496 Ge\n0.041514 0.041514 0.734504 Ge\n0.749329 0.749329 0.094884 Ni\n0.250671 0.250671 0.905116 Ni\n0.137266 0.137266 0.044202 Si\n0.883477 0.883477 0.426233 Si\n0.116523 0.116523 0.573767 Si\n0.862734 0.862734 0.955798 Si\n0.602703 0.602703 0.423624 Tm\n0.397297 0.397297 0.576376 Tm\n0.470078 0.470078 0.119055 Y\n0.529922 0.529922 0.880945 Y\n",
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{
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"structure_string": "Y2 Er2 Tm2 Si2 Ni2 Ge4\n1.0\n5.205405 -2.087351 0.000000\n5.205405 2.087351 0.000000\n-4.817738 0.000000 12.832476\nEr Ge Ni Si Tm Y\n2 4 2 2 2 2\ndirect\n0.597741 0.597741 0.420787 Er\n0.402259 0.402259 0.579213 Er\n0.958875 0.958875 0.261831 Ge\n0.872922 0.872922 0.422828 Ge\n0.127078 0.127078 0.577172 Ge\n0.041125 0.041125 0.738169 Ge\n0.749535 0.749535 0.093937 Ni\n0.250465 0.250465 0.906063 Ni\n0.137285 0.137285 0.044252 Si\n0.862715 0.862715 0.955748 Si\n0.254169 0.254169 0.269419 Tm\n0.745831 0.745831 0.730581 Tm\n0.470262 0.470262 0.117961 Y\n0.529738 0.529738 0.882039 Y\n",
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{
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"structure_string": "Ba1 Sr1 Fe2 Se2 O1 F2\n1.0\n-2.085164 2.085164 9.535101\n2.085164 -2.085164 9.535101\n2.085164 2.085164 -9.535101\nBa F Fe O Se Sr\n1 2 2 1 2 1\ndirect\n0.328606 0.328606 0.000000 Ba\n0.743696 0.243696 0.500000 F\n0.243696 0.743696 0.500000 F\n0.502692 0.002692 0.500000 Fe\n0.002692 0.502692 0.500000 Fe\n0.501914 0.501914 0.000000 O\n0.096228 0.096228 0.000000 Se\n0.908696 0.908696 0.000000 Se\n0.671780 0.671780 0.000000 Sr\n",
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{
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"structure_string": "Ba1 Sr1 Mn1 Zn2 As2 O2\n1.0\n-2.106927 2.106927 9.582592\n2.106927 -2.106927 9.582592\n2.106927 2.106927 -9.582592\nAs Ba Mn O Sr Zn\n2 1 1 2 1 2\ndirect\n0.176091 0.176091 0.000000 As\n0.833050 0.833050 0.000000 As\n0.590970 0.590970 0.000000 Ba\n0.989985 0.989985 0.000000 Mn\n0.994206 0.494206 0.500000 O\n0.494206 0.994206 0.500000 O\n0.412694 0.412694 0.000000 Sr\n0.754400 0.254400 0.500000 Zn\n0.254400 0.754400 0.500000 Zn\n",
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{
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"structure_string": "K1 Na1 Mg2 Si4 Cl2 O10\n1.0\n2.671475 -4.630970 0.000000\n2.671475 4.630970 0.000000\n-1.948739 0.000000 9.824471\nCl K Mg Na O Si\n2 1 2 1 10 4\ndirect\n0.592412 0.592412 0.332425 Cl\n0.407588 0.407588 0.667575 Cl\n0.500000 0.500000 0.000000 K\n0.681288 0.318712 0.500000 Mg\n0.318712 0.681288 0.500000 Mg\n0.000000 0.000000 0.500000 Na\n0.554380 0.054671 0.153461 O\n0.054671 0.554380 0.153461 O\n0.048506 0.048506 0.159281 O\n0.966221 0.318946 0.382936 O\n0.318946 0.966221 0.382936 O\n0.681054 0.033779 0.617064 O\n0.033779 0.681054 0.617064 O\n0.951494 0.951494 0.840719 O\n0.945329 0.445620 0.846539 O\n0.445620 0.945329 0.846539 O\n0.910307 0.246541 0.218919 Si\n0.246541 0.910307 0.218919 Si\n0.753459 0.089693 0.781081 Si\n0.089693 0.753459 0.781081 Si\n",
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{
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"structure_string": "Na1 Mg2 Tl1 Si4 O10 F2\n1.0\n2.641890 -4.547844 0.000000\n2.641890 4.547844 0.000000\n-1.942940 0.000000 9.822125\nF Mg Na O Si Tl\n2 2 1 10 4 1\ndirect\n0.408944 0.408944 0.113606 F\n0.591056 0.591056 0.886394 F\n0.664967 0.335033 0.000000 Mg\n0.335033 0.664967 0.000000 Mg\n0.000000 0.000000 0.000000 Na\n0.678204 0.042061 0.117222 O\n0.042061 0.678204 0.117222 O\n0.951582 0.951582 0.336871 O\n0.937659 0.445307 0.347271 O\n0.445307 0.937659 0.347271 O\n0.554693 0.062341 0.652729 O\n0.062341 0.554693 0.652729 O\n0.048418 0.048418 0.663129 O\n0.957939 0.321796 0.882778 O\n0.321796 0.957939 0.882778 O\n0.749987 0.089887 0.278911 Si\n0.089887 0.749987 0.278911 Si\n0.910113 0.250013 0.721089 Si\n0.250013 0.910113 0.721089 Si\n0.500000 0.500000 0.500000 Tl\n",
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{
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"created_at": "2022-09-04T14:49:19.085920Z",
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"structure_string": "Li1 Al1 H8 C16 O8 F36\n1.0\n-5.825006 5.825006 3.844537\n5.825006 -5.825006 3.844537\n5.825006 5.825006 -3.844537\nAl C F H Li O\n1 16 36 8 1 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.951639 0.555791 0.042354 C\n0.027311 0.762695 0.133732 C\n0.285836 0.493333 0.157073 C\n0.871236 0.714164 0.207497 C\n0.251422 0.914970 0.258982 C\n0.237304 0.371037 0.264614 C\n0.085029 0.344011 0.336451 C\n0.444210 0.486564 0.395849 C\n0.090712 0.048359 0.604150 C\n0.007560 0.748578 0.663549 C\n0.106420 0.972689 0.735385 C\n0.655988 0.992440 0.741018 C\n0.506666 0.663740 0.792503 C\n0.336261 0.128763 0.842927 C\n0.628963 0.893579 0.866268 C\n0.513437 0.909287 0.957646 C\n0.144284 0.362995 0.002043 F\n0.600864 0.105014 0.025960 F\n0.531764 0.851887 0.081627 F\n0.679603 0.527035 0.115690 F\n0.920646 0.448085 0.134105 F\n0.472966 0.588656 0.152569 F\n0.367849 0.934481 0.174502 F\n0.289091 0.640448 0.215801 F\n0.857761 0.855717 0.218710 F\n0.894136 0.218668 0.225532 F\n0.549863 0.468235 0.320123 F\n0.331394 0.105863 0.324530 F\n0.926711 0.710910 0.351357 F\n0.276100 0.855315 0.376965 F\n0.144685 0.521650 0.420784 F\n0.065518 0.240021 0.433367 F\n0.551914 0.686019 0.472561 F\n0.894985 0.920946 0.495850 F\n0.425097 0.399136 0.504151 F\n0.213459 0.079354 0.527439 F\n0.806653 0.632151 0.566632 F\n0.100867 0.723902 0.579217 F\n0.478350 0.899135 0.623035 F\n0.359553 0.575355 0.648642 F\n0.781331 0.006863 0.675468 F\n0.148112 0.229739 0.679877 F\n0.993136 0.668605 0.774469 F\n0.637007 0.639050 0.781290 F\n0.424645 0.073287 0.784198 F\n0.759979 0.193346 0.825496 F\n0.436086 0.320396 0.847432 F\n0.313980 0.786541 0.865894 F\n0.411346 0.563914 0.884310 F\n0.770260 0.450138 0.918372 F\n0.079054 0.574903 0.974039 F\n0.360950 0.142240 0.997957 F\n0.651848 0.239740 0.226757 H\n0.594735 0.950283 0.282328 H\n0.687592 0.405265 0.355548 H\n0.760262 0.987019 0.412108 H\n0.574910 0.348154 0.587892 H\n0.049716 0.332043 0.644452 H\n0.667957 0.312409 0.717673 H\n0.012982 0.425090 0.773244 H\n0.750001 0.250000 0.500000 Li\n0.016774 0.829995 0.018360 O\n0.170005 0.188364 0.186780 O\n0.735982 0.337862 0.338343 O\n0.662138 0.000479 0.398117 O\n0.602362 0.264020 0.601882 O\n0.999521 0.397638 0.661658 O\n0.001585 0.983225 0.813221 O\n0.811636 0.998416 0.981640 O\n",
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],
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{
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"created_at": "2022-09-04T14:49:21.789153Z",
"updated_at": "2022-09-04T14:49:21.789173Z",
"structure_string": "H4 C8 S4 Cl4 O4 F8\n1.0\n0.000000 -5.680726 0.000000\n-8.504807 2.840363 -0.003634\n4.270125 0.000000 -9.822315\nC Cl F H O S\n8 4 8 4 4 4\ndirect\n0.960992 0.356057 0.132873 C\n0.964913 0.257047 0.223922 C\n0.707865 0.742953 0.276078 C\n0.604933 0.643943 0.367127 C\n0.395066 0.356057 0.632873 C\n0.292135 0.257048 0.723923 C\n0.035089 0.742954 0.776078 C\n0.039010 0.643943 0.867128 C\n0.164362 0.137540 0.166487 Cl\n0.026823 0.862461 0.333514 Cl\n0.973178 0.137539 0.666486 Cl\n0.835638 0.862461 0.833513 Cl\n0.677903 0.632820 0.143739 F\n0.729028 0.148206 0.219242 F\n0.580823 0.851794 0.280759 F\n0.045081 0.367179 0.356261 F\n0.954918 0.632820 0.643738 F\n0.419178 0.148205 0.719241 F\n0.270971 0.851794 0.780758 F\n0.322098 0.367180 0.856261 F\n0.211649 0.632494 0.053938 H\n0.579155 0.367506 0.446062 H\n0.420845 0.632494 0.553938 H\n0.788350 0.367507 0.946063 H\n0.131971 0.491082 0.155351 O\n0.640890 0.508919 0.344649 O\n0.359111 0.491082 0.655351 O\n0.868028 0.508918 0.844649 O\n0.709497 0.250422 0.003428 S\n0.459074 0.749579 0.496572 S\n0.540925 0.250422 0.503428 S\n0.290504 0.749578 0.996572 S\n",
"nsites": 32,
"nelements": 6,
"elements": [
"C",
"Cl",
"F",
"H",
"O",
"S"
],
"chemical_system": "C-Cl-F-H-O-S",
"density": 2.0507511197792927,
"density_atomic": 0.06741975181955273,
"volume": 474.6383535443321,
"volume_molar": 8.932309297308166,
"formula_full": "H4 C8 S4 Cl4 O4 F8",
"formula_reduced": "HC2SClOF2",
"formula_anonymous": "ABCDE2F2",
"formation_energy": -0.911372851682202,
"spacegroup": 15
}
]
}