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{
"id": "oqmd-1528474",
"created_at": "2022-09-04T15:55:07.816557Z",
"updated_at": "2022-09-04T15:55:07.816574Z",
"structure_string": "La1 Pr1 Nd1 Gd1 Zn12 Ge6\n1.0\n7.667901 0.000000 0.000000\n0.000000 4.100983 0.000000\n-0.001370 0.000000 13.283156\nGd Ge La Nd Pr Zn\n1 6 1 1 1 12\ndirect\n0.000444 0.000000 0.666220 Gd\n0.381190 0.500000 0.000820 Ge\n0.808153 0.500000 0.190796 Ge\n0.310124 0.500000 0.309025 Ge\n0.882921 0.500000 0.502502 Ge\n0.304642 0.500000 0.689693 Ge\n0.812701 0.500000 0.807253 Ge\n0.499754 0.000000 0.832888 La\n0.499526 0.000000 0.167115 Nd\n0.000246 0.000000 0.333802 Pr\n0.711684 0.500000 0.000000 Zn\n0.188997 0.000000 0.001170 Zn\n0.904609 0.000000 0.094105 Zn\n0.144294 0.500000 0.145004 Zn\n0.645193 0.500000 0.355838 Zn\n0.406286 0.000000 0.405378 Zn\n0.209817 0.500000 0.500113 Zn\n0.689490 0.000000 0.501575 Zn\n0.402013 0.000000 0.593634 Zn\n0.645198 0.500000 0.644216 Zn\n0.143843 0.500000 0.854757 Zn\n0.908778 0.000000 0.904064 Zn\n",
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"elements": [
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"density": 7.163923622649376,
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"volume_molar": 11.433888709710436,
"formula_full": "La1 Pr1 Nd1 Gd1 Zn12 Ge6",
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"formula_anonymous": "ABCDE6F12",
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{
"id": "oqmd-124960",
"created_at": "2022-09-04T15:33:15.477701Z",
"updated_at": "2022-09-04T15:33:15.477738Z",
"structure_string": "K2 Ga4 Ni2 P6 H8 O28\n1.0\n6.578663 -5.003840 -0.021777\n6.578663 5.003840 -0.021777\n-2.692758 0.000000 8.377113\nGa H K Ni O P\n4 8 2 2 28 6\ndirect\n0.097170 0.246301 0.068217 Ga\n0.753699 0.902830 0.431783 Ga\n0.246301 0.097170 0.568217 Ga\n0.902830 0.753699 0.931782 Ga\n0.475468 0.236151 0.000131 H\n0.367895 0.913510 0.047702 H\n0.086490 0.632105 0.452298 H\n0.763849 0.524532 0.499869 H\n0.236150 0.475467 0.500130 H\n0.913510 0.367895 0.547702 H\n0.632105 0.086490 0.952297 H\n0.524533 0.763849 0.999870 H\n0.363964 0.636037 0.250000 K\n0.636037 0.363964 0.750000 K\n0.722642 0.277358 0.250000 Ni\n0.277358 0.722642 0.750000 Ni\n0.601648 0.206232 0.011076 O\n0.761076 0.689175 0.046282 O\n0.041797 0.850820 0.112272 O\n0.296239 0.106147 0.155605 O\n0.012943 0.469557 0.156566 O\n0.697967 0.500878 0.191144 O\n0.975822 0.178716 0.208013 O\n0.821284 0.024178 0.291986 O\n0.499121 0.302033 0.308855 O\n0.530445 0.987058 0.343435 O\n0.893853 0.703761 0.344394 O\n0.149181 0.958203 0.387727 O\n0.310825 0.238924 0.453717 O\n0.793767 0.398351 0.488925 O\n0.206232 0.601648 0.511076 O\n0.689175 0.761076 0.546282 O\n0.850820 0.041797 0.612273 O\n0.106147 0.296239 0.655604 O\n0.469556 0.012943 0.656565 O\n0.500878 0.697967 0.691146 O\n0.178717 0.975823 0.708015 O\n0.024178 0.821284 0.791985 O\n0.302032 0.499121 0.808855 O\n0.987058 0.530445 0.843436 O\n0.703761 0.893853 0.844395 O\n0.958203 0.149180 0.887727 O\n0.238924 0.310825 0.953718 O\n0.398351 0.793767 0.988924 O\n0.836736 0.585006 0.181862 P\n0.998886 0.001114 0.250000 P\n0.414995 0.163264 0.318137 P\n0.585006 0.836736 0.681863 P\n0.001114 0.998886 0.749999 P\n0.163264 0.414995 0.818138 P\n",
"nsites": 50,
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"elements": [
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],
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"density": 3.3647447539087043,
"density_atomic": 0.0907542431327281,
"volume": 550.9384274945138,
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"formula_full": "K2 Ga4 Ni2 P6 H8 O28",
"formula_reduced": "KGa2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
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"spacegroup": 15
},
{
"id": "oqmd-642465",
"created_at": "2022-09-04T15:33:18.910844Z",
"updated_at": "2022-09-04T15:33:18.910882Z",
"structure_string": "K2 Mn2 Ga4 P6 H8 O28\n1.0\n6.712848 -5.034500 -0.008923\n6.712848 5.034500 -0.008923\n-2.722294 0.000000 8.420305\nGa H K Mn O P\n4 8 2 2 28 6\ndirect\n0.743828 0.596298 0.068162 Ga\n0.403702 0.256171 0.431837 Ga\n0.596297 0.743827 0.568162 Ga\n0.256172 0.403702 0.931838 Ga\n0.270000 0.036516 0.011915 H\n0.416305 0.878202 0.057262 H\n0.121799 0.583696 0.442739 H\n0.963484 0.729999 0.488083 H\n0.036516 0.270001 0.511916 H\n0.878201 0.416304 0.557261 H\n0.583695 0.121799 0.942740 H\n0.729999 0.963484 0.988084 H\n0.136828 0.863171 0.250000 K\n0.863171 0.136829 0.749999 K\n0.780361 0.219638 0.250000 Mn\n0.219639 0.780362 0.749999 Mn\n0.702038 0.088404 0.000000 O\n0.297963 0.911596 0.000000 O\n0.189656 0.266033 0.043908 O\n0.339374 0.544651 0.115846 O\n0.963851 0.507828 0.157250 O\n0.609748 0.797312 0.158812 O\n0.007692 0.195187 0.184839 O\n0.664029 0.479771 0.198334 O\n0.520229 0.335971 0.301665 O\n0.804814 0.992308 0.315160 O\n0.202689 0.390253 0.341188 O\n0.492171 0.036148 0.342749 O\n0.455348 0.660626 0.384155 O\n0.733967 0.810344 0.456093 O\n0.911596 0.297962 0.499931 O\n0.088404 0.702038 0.500069 O\n0.266033 0.189656 0.543907 O\n0.544652 0.339374 0.615846 O\n0.507829 0.963852 0.657251 O\n0.797312 0.609748 0.658811 O\n0.195186 0.007692 0.684839 O\n0.479771 0.664029 0.698335 O\n0.335970 0.520229 0.801665 O\n0.992308 0.804814 0.815161 O\n0.390252 0.202689 0.841188 O\n0.036148 0.492171 0.842750 O\n0.660625 0.455348 0.884154 O\n0.810344 0.733967 0.956092 O\n0.086259 0.335576 0.179075 P\n0.493034 0.506966 0.250000 P\n0.664425 0.913742 0.320926 P\n0.335576 0.086258 0.679074 P\n0.506966 0.493034 0.749999 P\n0.913742 0.664424 0.820925 P\n",
"nsites": 50,
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"elements": [
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],
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"density": 3.2366009474147046,
"density_atomic": 0.08788923885569125,
"volume": 568.8978611146803,
"volume_molar": 6.851965995391071,
"formula_full": "K2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KMnGa2P3(H2O7)2",
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"spacegroup": 15
},
{
"id": "oqmd-12471",
"created_at": "2022-09-04T15:15:47.073878Z",
"updated_at": "2022-09-04T15:15:47.073892Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.623895 -2.092257 -5.536698\n0.000000 4.184513 -5.536698\n3.623895 2.092257 5.536698\nFe H O P Pb S\n3 6 14 1 1 1\ndirect\n0.501378 0.992071 0.007928 Fe\n0.992070 0.501379 0.007928 Fe\n0.992071 0.992071 0.498621 Fe\n0.307211 0.307210 0.294252 H\n0.683484 0.297550 0.316515 H\n0.297550 0.683484 0.316516 H\n0.307210 0.705748 0.692789 H\n0.705748 0.307210 0.692789 H\n0.683484 0.683484 0.702450 H\n0.256563 0.256564 0.125625 O\n0.831471 0.483404 0.168527 O\n0.483404 0.831471 0.168527 O\n0.739335 0.126118 0.260663 O\n0.126119 0.739335 0.260664 O\n0.590130 0.590131 0.409869 O\n0.169275 0.169275 0.495008 O\n0.831473 0.831471 0.516596 O\n0.399846 0.399848 0.600152 O\n0.256563 0.874374 0.743435 O\n0.874373 0.256564 0.743436 O\n0.169274 0.504992 0.830724 O\n0.504992 0.169275 0.830725 O\n0.739336 0.739335 0.873881 O\n0.682704 0.682706 0.317294 P\n0.000000 0.000000 0.000000 Pb\n0.310631 0.310633 0.689367 S\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.10322400277717157,
"volume": 251.87940111299395,
"volume_molar": 5.834050800180577,
"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
"formula_reduced": "Fe3PH6PbSO14",
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"spacegroup": 160
},
{
"id": "oqmd-1751610",
"created_at": "2022-09-04T16:03:10.987653Z",
"updated_at": "2022-09-04T16:03:10.987688Z",
"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",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08473722803829797,
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"formula_full": "Na1 Mg2 Tl1 Si4 O10 F2",
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"spacegroup": 12
},
{
"id": "oqmd-1751611",
"created_at": "2022-09-04T16:03:11.338990Z",
"updated_at": "2022-09-04T16:03:11.339021Z",
"structure_string": "Rb1 Na1 Mg2 Si4 O10 F2\n1.0\n2.640086 -4.546293 0.000000\n2.640086 4.546293 0.000000\n-1.937323 0.000000 9.825892\nF Mg Na O Rb Si\n2 2 1 10 1 4\ndirect\n0.409080 0.409080 0.113975 F\n0.590920 0.590920 0.886025 F\n0.665131 0.334869 0.000000 Mg\n0.334869 0.665131 0.000000 Mg\n0.000000 0.000000 0.000000 Na\n0.678315 0.042091 0.117152 O\n0.042091 0.678315 0.117152 O\n0.951745 0.951745 0.337370 O\n0.937892 0.445662 0.347674 O\n0.445662 0.937892 0.347674 O\n0.554338 0.062108 0.652326 O\n0.062108 0.554338 0.652326 O\n0.048255 0.048255 0.662630 O\n0.957909 0.321685 0.882848 O\n0.321685 0.957909 0.882848 O\n0.500000 0.500000 0.500000 Rb\n0.749889 0.089855 0.278974 Si\n0.089855 0.749889 0.278974 Si\n0.910145 0.250111 0.721026 Si\n0.250111 0.910145 0.721026 Si\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.2904907685847054,
"density_atomic": 0.08479153897091533,
"volume": 235.87259109497086,
"volume_molar": 7.102289724999185,
"formula_full": "Rb1 Na1 Mg2 Si4 O10 F2",
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},
{
"id": "oqmd-1751609",
"created_at": "2022-09-04T16:03:11.510081Z",
"updated_at": "2022-09-04T16:03:11.510107Z",
"structure_string": "K1 Na1 Yb2 Si4 O10 F2\n1.0\n2.662893 -4.610844 0.000000\n2.662893 4.610844 0.000000\n-1.753403 0.000000 9.946252\nF K Na O Si Yb\n2 1 1 10 4 2\ndirect\n0.618407 0.618407 0.364853 F\n0.381593 0.381593 0.635147 F\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.547384 0.054845 0.145596 O\n0.054845 0.547384 0.145596 O\n0.041095 0.041095 0.146195 O\n0.952625 0.289685 0.368234 O\n0.289685 0.952625 0.368234 O\n0.710315 0.047375 0.631766 O\n0.047375 0.710315 0.631766 O\n0.958905 0.958905 0.853805 O\n0.945155 0.452616 0.854404 O\n0.452616 0.945155 0.854404 O\n0.901144 0.234485 0.208514 Si\n0.234485 0.901144 0.208514 Si\n0.765515 0.098856 0.791486 Si\n0.098856 0.765515 0.791486 Si\n0.660982 0.339018 0.500000 Yb\n0.339018 0.660982 0.500000 Yb\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "K1 Na1 Yb2 Si4 O10 F2",
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},
{
"id": "oqmd-16727",
"created_at": "2022-09-04T14:52:03.080339Z",
"updated_at": "2022-09-04T14:52:03.080355Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n-2.633960 -4.535670 0.015150\n-2.633960 4.535670 0.015150\n1.849784 0.000000 -9.852566\nF K Mg Na O Si\n2 1 2 1 10 4\ndirect\n0.590415 0.590415 0.386024 F\n0.409585 0.409585 0.613976 F\n0.500001 0.500001 0.000000 K\n0.665068 0.334932 0.500000 Mg\n0.334932 0.665068 0.500000 Mg\n0.000000 0.000000 0.500000 Na\n0.554178 0.062246 0.151595 O\n0.062246 0.554178 0.151595 O\n0.047739 0.047739 0.162255 O\n0.957224 0.321435 0.382485 O\n0.321435 0.957224 0.382485 O\n0.678566 0.042777 0.617514 O\n0.042777 0.678566 0.617514 O\n0.952261 0.952261 0.837745 O\n0.937754 0.445823 0.848406 O\n0.445823 0.937754 0.848406 O\n0.909528 0.249760 0.220954 Si\n0.249760 0.909528 0.220954 Si\n0.750241 0.090473 0.779045 Si\n0.090473 0.750241 0.779045 Si\n",
"nsites": 20,
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"volume": 235.15852860209162,
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"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
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},
{
"id": "oqmd-1751607",
"created_at": "2022-09-04T16:03:10.943988Z",
"updated_at": "2022-09-04T16:03:10.944017Z",
"structure_string": "K1 Na1 Mg2 Ni4 O10 F2\n1.0\n2.749962 -4.721824 0.000000\n2.749962 4.721824 0.000000\n-2.049471 0.000000 9.483993\nF K Mg Na Ni O\n2 1 2 1 4 10\ndirect\n0.593394 0.593394 0.388593 F\n0.407530 0.407530 0.612171 F\n0.500364 0.500364 0.000263 K\n0.658390 0.342558 0.500358 Mg\n0.342558 0.658390 0.500358 Mg\n0.000604 0.000604 0.500316 Na\n0.903065 0.242651 0.208722 Ni\n0.242651 0.903065 0.208722 Ni\n0.758241 0.097710 0.791993 Ni\n0.097710 0.758241 0.791993 Ni\n0.542950 0.119626 0.137011 O\n0.119626 0.542950 0.137011 O\n0.968683 0.968683 0.150971 O\n0.956170 0.332974 0.389254 O\n0.332974 0.956170 0.389254 O\n0.668010 0.044713 0.611461 O\n0.044713 0.668010 0.611461 O\n0.032179 0.032179 0.849925 O\n0.881630 0.457879 0.863738 O\n0.457879 0.881630 0.863738 O\n",
"nsites": 20,
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"density": 3.6640462921525896,
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"formula_full": "K1 Na1 Mg2 Ni4 O10 F2",
"formula_reduced": "KNaMg2Ni4(O5F)2",
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"spacegroup": 12
},
{
"id": "oqmd-38066",
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