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{
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"structure_string": "Mn16 Si16 O48\n1.0\n-5.957361 5.957361 5.880916\n5.957361 -5.957361 5.880916\n5.957361 5.957361 -5.880916\nMn Si O\n16 16 48\ndirect\n0.258134 0.625654 0.115013 Mn\n0.749032 0.749032 0.000000 Mn\n0.393121 0.008134 0.132480 Mn\n0.510641 0.143121 0.884987 Mn\n0.999032 0.499032 0.500000 Mn\n0.875654 0.260641 0.867520 Mn\n0.625000 0.375000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.374346 0.489359 0.632480 Mn\n0.250968 0.250968 0.000000 Mn\n0.739359 0.606879 0.615013 Mn\n0.856879 0.741866 0.367520 Mn\n0.500968 0.000968 0.500000 Mn\n0.991866 0.124346 0.384987 Mn\n0.758420 0.120719 0.109258 Si\n0.899162 0.508420 0.137701 Si\n0.011461 0.649162 0.890742 Si\n0.370719 0.761461 0.862299 Si\n0.625000 0.875000 0.750000 Si\n0.879281 0.988539 0.637701 Si\n0.125000 0.875000 0.750000 Si\n0.238539 0.100838 0.609258 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n0.350838 0.241580 0.362299 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.491580 0.629281 0.390742 Si\n0.750000 0.250000 0.500000 Si\n0.655845 0.674588 0.148428 O\n0.708545 0.072067 0.917194 O\n0.619485 0.159030 0.119697 O\n0.768677 0.986365 0.158264 O\n0.749788 0.369485 0.960455 O\n0.013003 0.944005 0.136749 O\n0.941310 0.279521 0.243797 O\n0.041351 0.458545 0.136478 O\n0.757417 0.405845 0.481257 O\n0.860413 0.518677 0.282312 O\n0.924588 0.276160 0.518743 O\n0.947513 0.691310 0.161789 O\n0.526160 0.507417 0.851572 O\n0.194005 0.557256 0.431002 O\n0.828101 0.610413 0.841736 O\n0.039333 0.499788 0.880303 O\n0.126254 0.763003 0.568998 O\n0.035724 0.697513 0.756203 O\n0.236365 0.578101 0.717688 O\n0.807256 0.876254 0.863251 O\n0.154873 0.791351 0.082806 O\n0.322067 0.904873 0.863522 O\n0.529521 0.785724 0.838211 O\n0.840970 0.960667 0.460455 O\n0.409030 0.789333 0.039545 O\n0.720479 0.964276 0.661789 O\n0.927933 0.845127 0.636478 O\n0.095127 0.958649 0.417194 O\n0.442744 0.873746 0.636749 O\n0.013635 0.171899 0.782312 O\n0.214276 0.052487 0.743797 O\n0.123746 0.986997 0.931002 O\n0.210667 0.250212 0.619697 O\n0.421899 0.139587 0.658264 O\n0.055995 0.192744 0.068998 O\n0.723840 0.242583 0.648428 O\n0.302487 0.058690 0.338211 O\n0.325412 0.473840 0.981257 O\n0.389587 0.231323 0.217688 O\n0.492583 0.344155 0.018743 O\n0.208649 0.291455 0.363522 O\n0.308690 0.470479 0.256203 O\n0.236997 0.805995 0.363251 O\n0.500212 0.380515 0.539545 O\n0.481323 0.763635 0.341736 O\n0.630515 0.590970 0.380303 O\n0.541455 0.677933 0.582806 O\n0.594155 0.075412 0.351572 O\n",
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"density": 4.16965051865004,
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"volume": 834.8583658931389,
"volume_molar": 6.2845432425900825,
"formula_full": "Mn16 Si16 O48",
"formula_reduced": "MnSiO3",
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"spacegroup": 88
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{
"id": "mp-570388",
"created_at": "2022-09-04T14:47:03.252691Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n6.043543 0.000000 0.000000\n0.000000 4.624365 0.000000\n0.000000 0.545289 8.356544\nH C N Cl\n16 4 2 2\ndirect\n0.750000 0.013237 0.026230 H\n0.250000 0.986763 0.973770 H\n0.397613 0.305991 0.570360 H\n0.750000 0.955807 0.533674 H\n0.250000 0.044193 0.466326 H\n0.892062 0.741699 0.125449 H\n0.602387 0.694009 0.429640 H\n0.102398 0.824317 0.730686 H\n0.897613 0.694009 0.429640 H\n0.607938 0.741699 0.125449 H\n0.897602 0.175683 0.269314 H\n0.392062 0.258301 0.874551 H\n0.602398 0.175683 0.269314 H\n0.397602 0.824317 0.730686 H\n0.102387 0.305991 0.570360 H\n0.107938 0.258301 0.874551 H\n0.250000 0.167084 0.574105 C\n0.250000 0.963299 0.723834 C\n0.750000 0.832916 0.425895 C\n0.750000 0.036701 0.276166 C\n0.250000 0.130251 0.870958 N\n0.750000 0.869749 0.129042 N\n0.750000 0.369337 0.849903 Cl\n0.250000 0.630663 0.150097 Cl\n",
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"formula_full": "H16 C4 N2 Cl2",
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{
"id": "mp-1112118",
"created_at": "2022-09-04T14:46:52.046353Z",
"structure_string": "Cs2 Rb1 Sm1 Cl6\n1.0\n0.000000 5.845822 5.845822\n5.845822 0.000000 5.845822\n5.845822 5.845822 0.000000\nCs Rb Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sm\n0.768996 0.231004 0.231004 Cl\n0.231004 0.231004 0.768996 Cl\n0.231004 0.768996 0.768996 Cl\n0.231004 0.768996 0.231004 Cl\n0.768996 0.231004 0.768996 Cl\n0.768996 0.768996 0.231004 Cl\n",
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"spacegroup": 225
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{
"id": "mp-754042",
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"structure_string": "Cd4 Co8 O16\n1.0\n4.950013 -0.000086 -0.000237\n-0.000100 5.715437 0.000015\n-0.000530 0.000030 11.009158\nCd Co O\n4 8 16\ndirect\n0.039174 0.750001 0.249968 Cd\n0.367597 0.750002 0.750018 Cd\n0.632419 0.249998 0.249982 Cd\n0.960839 0.249999 0.750031 Cd\n0.003686 0.249999 0.006029 Co\n0.996312 0.750000 0.993968 Co\n0.003677 0.250001 0.494001 Co\n0.996318 0.749999 0.505999 Co\n0.499999 0.000000 0.000001 Co\n0.500000 0.999996 0.499999 Co\n0.500000 0.500000 0.000002 Co\n0.500000 0.500004 0.499999 Co\n0.167293 0.998516 0.905012 O\n0.167282 0.998525 0.594956 O\n0.167284 0.501479 0.594952 O\n0.167287 0.501490 0.905012 O\n0.342025 0.249994 0.090998 O\n0.342002 0.250001 0.409003 O\n0.325239 0.750001 0.086792 O\n0.325171 0.749998 0.413218 O\n0.674815 0.250003 0.586793 O\n0.674757 0.249999 0.913200 O\n0.658007 0.749998 0.590988 O\n0.657973 0.750006 0.909012 O\n0.832706 0.001477 0.094986 O\n0.832715 0.001450 0.405046 O\n0.832710 0.498517 0.094985 O\n0.832713 0.498545 0.405052 O\n",
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{
"id": "mp-1516574",
"created_at": "2022-09-04T14:46:42.114074Z",
"structure_string": "Ca1 Mn1 Sn1 W1 O6\n1.0\n-0.000000 -4.057259 -4.057259\n4.057259 0.000000 -4.057259\n4.057259 -4.057259 0.000000\nCa Mn Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.739199 0.260801 0.260801 O\n0.260801 0.739199 0.739199 O\n0.739199 0.260801 0.739199 O\n0.260801 0.739199 0.260801 O\n0.739199 0.739199 0.260801 O\n0.260801 0.260801 0.739199 O\n",
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"formula_full": "Ca1 Mn1 Sn1 W1 O6",
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{
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"structure_string": "Ni4 H16 I8 O32\n1.0\n6.915130 0.000000 0.000000\n0.000000 9.140627 0.000000\n0.000000 0.000000 12.323418\nNi H I O\n4 16 8 32\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.231784 0.604519 0.352034 H\n0.731784 0.895481 0.647966 H\n0.768216 0.104519 0.147966 H\n0.268216 0.395481 0.852034 H\n0.768216 0.395481 0.647966 H\n0.268216 0.104519 0.352034 H\n0.231784 0.895481 0.852034 H\n0.731784 0.604519 0.147966 H\n0.263839 0.432117 0.352581 H\n0.763839 0.067883 0.647419 H\n0.736161 0.932117 0.147419 H\n0.236161 0.567883 0.852581 H\n0.736161 0.567883 0.647419 H\n0.236161 0.932117 0.352581 H\n0.263839 0.067883 0.852581 H\n0.763839 0.432117 0.147419 H\n0.221368 0.275939 0.136750 I\n0.721368 0.224061 0.863250 I\n0.778632 0.775939 0.363250 I\n0.278632 0.724061 0.636750 I\n0.778632 0.724061 0.863250 I\n0.278632 0.775939 0.136750 I\n0.221368 0.224061 0.636750 I\n0.721368 0.275939 0.363250 I\n0.441110 0.291442 0.053851 O\n0.941110 0.208558 0.946149 O\n0.558890 0.791442 0.446149 O\n0.058890 0.708558 0.553851 O\n0.558890 0.708558 0.946149 O\n0.058890 0.791442 0.053851 O\n0.441110 0.208558 0.553851 O\n0.941110 0.291442 0.446149 O\n0.324939 0.276646 0.273530 O\n0.824939 0.223354 0.726470 O\n0.675061 0.776646 0.226470 O\n0.175061 0.723354 0.773530 O\n0.675061 0.723354 0.726470 O\n0.175061 0.776646 0.273530 O\n0.324939 0.223354 0.773530 O\n0.824939 0.276646 0.226470 O\n0.178567 0.078569 0.123993 O\n0.678567 0.421431 0.876007 O\n0.821433 0.578569 0.376007 O\n0.321433 0.921431 0.623993 O\n0.821433 0.921431 0.876007 O\n0.321433 0.578569 0.123993 O\n0.178567 0.421431 0.623993 O\n0.678567 0.078569 0.376007 O\n0.240893 0.518204 0.400059 O\n0.740893 0.981796 0.599941 O\n0.759107 0.018204 0.099941 O\n0.259107 0.481796 0.900059 O\n0.759107 0.481796 0.599941 O\n0.259107 0.018204 0.400059 O\n0.240893 0.981796 0.900059 O\n0.740893 0.518204 0.099941 O\n",
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{
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"structure_string": "In12 Se18\n1.0\n3.670746 -6.357918 0.000000\n3.670746 6.357918 0.000000\n0.000000 0.000000 19.766375\nIn Se\n12 18\ndirect\n0.326111 0.985755 0.999613 In\n0.014245 0.340356 0.332947 In\n0.010678 0.696348 0.472066 In\n0.989322 0.303652 0.972066 In\n0.985755 0.659644 0.832947 In\n0.340356 0.326111 0.166280 In\n0.659644 0.673889 0.666280 In\n0.673889 0.014245 0.499613 In\n0.314329 0.010678 0.638733 In\n0.303652 0.314329 0.805399 In\n0.685671 0.989322 0.138733 In\n0.696348 0.685671 0.305399 In\n0.695298 0.040118 0.634929 Se\n0.638346 0.664707 0.454344 Se\n0.931880 0.278963 0.826964 Se\n0.973639 0.638346 0.621011 Se\n0.344820 0.304702 0.301595 Se\n0.068120 0.721037 0.326964 Se\n0.959882 0.655180 0.968262 Se\n0.664707 0.026361 0.287677 Se\n0.304702 0.959882 0.134929 Se\n0.278963 0.347083 0.660297 Se\n0.652917 0.931880 0.993631 Se\n0.347083 0.068120 0.493631 Se\n0.655180 0.695298 0.801595 Se\n0.335293 0.973639 0.787677 Se\n0.721037 0.652917 0.160297 Se\n0.361654 0.335293 0.954344 Se\n0.026361 0.361654 0.121011 Se\n0.040118 0.344820 0.468262 Se\n",
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{
"id": "mp-1191787",
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"structure_string": "Li2 Ca6 Os2 O12\n1.0\n-4.669871 2.696150 3.619212\n-0.000002 -5.392304 3.619212\n4.669873 2.696154 3.619212\nLi Ca Os O\n2 6 2 12\ndirect\n0.250001 0.250001 0.250001 Li\n0.749999 0.749999 0.749999 Li\n0.603911 0.249999 0.896089 Ca\n0.396089 0.750001 0.103911 Ca\n0.896089 0.603911 0.249999 Ca\n0.103911 0.396089 0.750001 Ca\n0.249999 0.896089 0.603911 Ca\n0.750001 0.103911 0.396089 Ca\n0.000000 0.000000 0.000000 Os\n0.500000 0.500001 0.500000 Os\n0.208606 0.550163 0.421744 O\n0.791394 0.449837 0.578256 O\n0.078251 0.949835 0.291390 O\n0.921748 0.050166 0.708610 O\n0.421744 0.208606 0.550164 O\n0.578256 0.791393 0.449837 O\n0.949834 0.291390 0.078251 O\n0.050166 0.708610 0.921749 O\n0.550164 0.421744 0.208606 O\n0.449837 0.578256 0.791394 O\n0.291391 0.078251 0.949834 O\n0.708609 0.921749 0.050166 O\n",
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