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{
"id": "oqmd-1101058",
"created_at": "2022-09-04T15:34:26.344783Z",
"updated_at": "2022-09-04T15:34:26.344800Z",
"structure_string": "Dy16 Si16 H16 O64\n1.0\n7.665828 0.000000 0.000000\n0.000000 8.950022 0.000000\n0.000000 0.000000 17.287396\nDy H O Si\n16 16 64 16\ndirect\n0.637404 0.188253 0.118594 Dy\n0.862596 0.688253 0.118594 Dy\n0.111886 0.335283 0.124764 Dy\n0.388113 0.835283 0.124764 Dy\n0.611887 0.335283 0.375237 Dy\n0.888113 0.835283 0.375237 Dy\n0.137405 0.188253 0.381406 Dy\n0.362595 0.688253 0.381406 Dy\n0.637404 0.311747 0.618595 Dy\n0.862596 0.811747 0.618595 Dy\n0.111886 0.164717 0.624763 Dy\n0.388113 0.664717 0.624763 Dy\n0.611887 0.164717 0.875236 Dy\n0.888113 0.664717 0.875236 Dy\n0.137405 0.311747 0.881406 Dy\n0.362595 0.811747 0.881406 Dy\n0.938591 0.135206 0.009690 H\n0.561408 0.635206 0.009690 H\n0.792284 0.406973 0.217877 H\n0.707715 0.906973 0.217877 H\n0.292284 0.406973 0.282123 H\n0.207715 0.906973 0.282123 H\n0.438592 0.135206 0.490310 H\n0.061408 0.635206 0.490310 H\n0.938591 0.364795 0.509690 H\n0.561408 0.864795 0.509690 H\n0.792284 0.093027 0.717877 H\n0.707715 0.593026 0.717877 H\n0.292284 0.093027 0.782123 H\n0.207715 0.593026 0.782123 H\n0.438592 0.364795 0.990311 H\n0.061408 0.864795 0.990311 H\n0.776249 0.107495 0.003192 O\n0.723752 0.607495 0.003192 O\n0.077924 0.171388 0.015665 O\n0.422076 0.671388 0.015665 O\n0.835679 0.379028 0.078690 O\n0.664321 0.879028 0.078690 O\n0.377779 0.088208 0.081249 O\n0.122223 0.588209 0.081249 O\n0.401054 0.375005 0.147315 O\n0.098946 0.875005 0.147315 O\n0.921836 0.137973 0.166870 O\n0.578163 0.637973 0.166870 O\n0.564719 0.007117 0.209083 O\n0.935281 0.507117 0.209083 O\n0.671839 0.354205 0.226847 O\n0.828161 0.854205 0.226847 O\n0.171838 0.354205 0.273152 O\n0.328162 0.854205 0.273152 O\n0.064718 0.007117 0.290918 O\n0.435281 0.507117 0.290918 O\n0.421836 0.137973 0.333131 O\n0.078164 0.637973 0.333131 O\n0.901055 0.375005 0.352685 O\n0.598946 0.875005 0.352685 O\n0.877779 0.088208 0.418750 O\n0.622222 0.588209 0.418750 O\n0.335679 0.379028 0.421310 O\n0.164321 0.879028 0.421310 O\n0.577923 0.171388 0.484335 O\n0.922077 0.671388 0.484335 O\n0.276248 0.107495 0.496809 O\n0.223753 0.607495 0.496809 O\n0.776249 0.392506 0.503191 O\n0.723752 0.892506 0.503191 O\n0.077924 0.328611 0.515665 O\n0.422076 0.828611 0.515665 O\n0.835679 0.120972 0.578690 O\n0.664321 0.620972 0.578690 O\n0.377779 0.411792 0.581250 O\n0.122223 0.911792 0.581250 O\n0.401054 0.124995 0.647315 O\n0.098946 0.624995 0.647315 O\n0.921836 0.362027 0.666869 O\n0.578163 0.862027 0.666869 O\n0.564719 0.492883 0.709082 O\n0.935281 0.992883 0.709082 O\n0.671839 0.145795 0.726847 O\n0.828161 0.645795 0.726847 O\n0.171838 0.145795 0.773153 O\n0.328162 0.645795 0.773153 O\n0.064718 0.492883 0.790917 O\n0.435281 0.992883 0.790917 O\n0.421836 0.362027 0.833131 O\n0.078164 0.862027 0.833131 O\n0.901055 0.124995 0.852685 O\n0.598946 0.624995 0.852685 O\n0.877779 0.411792 0.918750 O\n0.622222 0.911792 0.918750 O\n0.335679 0.120972 0.921310 O\n0.164321 0.620972 0.921310 O\n0.577923 0.328611 0.984335 O\n0.922077 0.828611 0.984335 O\n0.276248 0.392506 0.996808 O\n0.223753 0.892506 0.996808 O\n0.257064 0.071866 0.004561 Si\n0.242937 0.571866 0.004561 Si\n0.514646 0.481455 0.203933 Si\n0.985352 0.981455 0.203933 Si\n0.014647 0.481455 0.296067 Si\n0.485353 0.981455 0.296067 Si\n0.757064 0.071866 0.495439 Si\n0.742936 0.571866 0.495439 Si\n0.257064 0.428134 0.504561 Si\n0.242937 0.928134 0.504561 Si\n0.514646 0.018545 0.703934 Si\n0.985352 0.518545 0.703934 Si\n0.014647 0.018545 0.796067 Si\n0.485353 0.518545 0.796067 Si\n0.757064 0.428134 0.995439 Si\n0.742936 0.928134 0.995439 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Dy",
"H",
"O",
"Si"
],
"chemical_system": "Dy-H-O-Si",
"density": 5.725348818047625,
"density_atomic": 0.09442897351178002,
"volume": 1186.0766440082925,
"volume_molar": 6.377429019969954,
"formula_full": "Dy16 Si16 H16 O64",
"formula_reduced": "DySiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.94619361417727,
"spacegroup": 61
},
{
"id": "oqmd-1101055",
"created_at": "2022-09-04T15:34:11.395541Z",
"updated_at": "2022-09-04T15:34:11.395581Z",
"structure_string": "Nd16 Si16 H16 O64\n1.0\n7.867294 0.000000 0.000000\n0.000000 9.035135 0.000000\n0.000000 0.000000 17.717547\nH Nd O Si\n16 16 64 16\ndirect\n0.942630 0.135009 0.002945 H\n0.557370 0.635008 0.002945 H\n0.801137 0.408903 0.217566 H\n0.698863 0.908902 0.217566 H\n0.301138 0.408903 0.282435 H\n0.198864 0.908902 0.282435 H\n0.442631 0.135009 0.497055 H\n0.057369 0.635008 0.497055 H\n0.942630 0.364992 0.502945 H\n0.557370 0.864992 0.502945 H\n0.801137 0.091098 0.717565 H\n0.698863 0.591098 0.717565 H\n0.301138 0.091098 0.782434 H\n0.198864 0.591098 0.782434 H\n0.442631 0.364992 0.997055 H\n0.057369 0.864992 0.997055 H\n0.634930 0.184876 0.117216 Nd\n0.865069 0.684875 0.117216 Nd\n0.126178 0.325428 0.125013 Nd\n0.373824 0.825428 0.125013 Nd\n0.626177 0.325428 0.374987 Nd\n0.873823 0.825428 0.374987 Nd\n0.134931 0.184876 0.382784 Nd\n0.365070 0.684875 0.382784 Nd\n0.634930 0.315124 0.617216 Nd\n0.865069 0.815125 0.617216 Nd\n0.126178 0.174572 0.625013 Nd\n0.373824 0.674572 0.625013 Nd\n0.626177 0.174572 0.874987 Nd\n0.873823 0.674572 0.874987 Nd\n0.134931 0.315124 0.882784 Nd\n0.365070 0.815125 0.882784 Nd\n0.280320 0.392459 0.001042 O\n0.219682 0.892459 0.001042 O\n0.076807 0.169993 0.006845 O\n0.423193 0.669993 0.006845 O\n0.848426 0.389796 0.074084 O\n0.651573 0.889796 0.074084 O\n0.350741 0.099171 0.084887 O\n0.149260 0.599170 0.084887 O\n0.412901 0.373595 0.151068 O\n0.087099 0.873595 0.151068 O\n0.920904 0.134518 0.167081 O\n0.579097 0.634517 0.167081 O\n0.553737 0.002598 0.209522 O\n0.946263 0.502598 0.209522 O\n0.682699 0.358367 0.225436 O\n0.817301 0.858366 0.225436 O\n0.182698 0.358367 0.274564 O\n0.317301 0.858366 0.274564 O\n0.053736 0.002598 0.290478 O\n0.446263 0.502598 0.290478 O\n0.420903 0.134518 0.332920 O\n0.079096 0.634517 0.332920 O\n0.912901 0.373595 0.348933 O\n0.587100 0.873595 0.348933 O\n0.850740 0.099171 0.415113 O\n0.649260 0.599170 0.415113 O\n0.348426 0.389796 0.425916 O\n0.151573 0.889796 0.425916 O\n0.576807 0.169993 0.493156 O\n0.923193 0.669993 0.493156 O\n0.780320 0.392459 0.498958 O\n0.719681 0.892459 0.498958 O\n0.280320 0.107540 0.501041 O\n0.219682 0.607540 0.501041 O\n0.076807 0.330007 0.506844 O\n0.423193 0.830006 0.506844 O\n0.848426 0.110203 0.574083 O\n0.651573 0.610203 0.574083 O\n0.350741 0.400830 0.584887 O\n0.149260 0.900830 0.584887 O\n0.412901 0.126405 0.651068 O\n0.087099 0.626406 0.651068 O\n0.920904 0.365482 0.667080 O\n0.579097 0.865482 0.667080 O\n0.553737 0.497403 0.709522 O\n0.946263 0.997402 0.709522 O\n0.682699 0.141634 0.725436 O\n0.817301 0.641634 0.725436 O\n0.182698 0.141634 0.774564 O\n0.317301 0.641634 0.774564 O\n0.053736 0.497403 0.790478 O\n0.446263 0.997402 0.790478 O\n0.420903 0.365482 0.832919 O\n0.079096 0.865482 0.832919 O\n0.912901 0.126405 0.848932 O\n0.587100 0.626406 0.848932 O\n0.850740 0.400830 0.915113 O\n0.649260 0.900830 0.915113 O\n0.348426 0.110203 0.925917 O\n0.151573 0.610203 0.925917 O\n0.576807 0.330007 0.993156 O\n0.923193 0.830006 0.993156 O\n0.780320 0.107540 0.998958 O\n0.719681 0.607540 0.998958 O\n0.253956 0.070717 0.004964 Si\n0.246044 0.570718 0.004964 Si\n0.524091 0.479579 0.205532 Si\n0.975909 0.979578 0.205532 Si\n0.024091 0.479579 0.294469 Si\n0.475908 0.979578 0.294469 Si\n0.753956 0.070717 0.495036 Si\n0.746043 0.570718 0.495036 Si\n0.253956 0.429282 0.504964 Si\n0.246044 0.929282 0.504964 Si\n0.524091 0.020421 0.705532 Si\n0.975909 0.520422 0.705532 Si\n0.024091 0.020421 0.794468 Si\n0.475908 0.520422 0.794468 Si\n0.753956 0.429282 0.995036 Si\n0.746043 0.929282 0.995036 Si\n",
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"nelements": 4,
"elements": [
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"Nd",
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],
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"density": 5.006839418235342,
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"volume": 1259.399798698049,
"volume_molar": 6.771681125781532,
"formula_full": "Nd16 Si16 H16 O64",
"formula_reduced": "NdSiHO4",
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"spacegroup": 61
},
{
"id": "oqmd-1101037",
"created_at": "2022-09-04T15:34:07.117554Z",
"updated_at": "2022-09-04T15:34:07.117581Z",
"structure_string": "La16 Si16 H16 O64\n1.0\n7.976675 0.000000 0.000000\n0.000000 9.155964 0.000000\n0.000000 0.000000 17.995462\nH La O Si\n16 16 64 16\ndirect\n0.930359 0.132471 0.001928 H\n0.569641 0.632471 0.001928 H\n0.798373 0.414264 0.217808 H\n0.701628 0.914264 0.217808 H\n0.298372 0.414264 0.282192 H\n0.201628 0.914264 0.282192 H\n0.430358 0.132471 0.498072 H\n0.069641 0.632471 0.498072 H\n0.930359 0.367529 0.501928 H\n0.569641 0.867529 0.501928 H\n0.798373 0.085735 0.717808 H\n0.701628 0.585735 0.717808 H\n0.298372 0.085735 0.782192 H\n0.201628 0.585735 0.782192 H\n0.430358 0.367529 0.998072 H\n0.069641 0.867529 0.998072 H\n0.633878 0.184341 0.117155 La\n0.866123 0.684341 0.117155 La\n0.126148 0.324751 0.124881 La\n0.373852 0.824751 0.124881 La\n0.626147 0.324751 0.375119 La\n0.873853 0.824751 0.375119 La\n0.133878 0.184341 0.382845 La\n0.366122 0.684341 0.382845 La\n0.633878 0.315660 0.617155 La\n0.866123 0.815660 0.617155 La\n0.126148 0.175250 0.624881 La\n0.373852 0.675249 0.624881 La\n0.626147 0.175250 0.875119 La\n0.873853 0.675249 0.875119 La\n0.133878 0.315660 0.882845 La\n0.366122 0.815660 0.882845 La\n0.290556 0.397173 0.000705 O\n0.209444 0.897173 0.000705 O\n0.079311 0.173518 0.006064 O\n0.420688 0.673517 0.006064 O\n0.849252 0.392610 0.072800 O\n0.650747 0.892609 0.072800 O\n0.350053 0.097914 0.082840 O\n0.149947 0.597915 0.082840 O\n0.411112 0.375122 0.152593 O\n0.088888 0.875121 0.152593 O\n0.922314 0.133184 0.167398 O\n0.577686 0.633185 0.167398 O\n0.554969 0.003912 0.210978 O\n0.945030 0.503912 0.210978 O\n0.681715 0.363540 0.224335 O\n0.818285 0.863540 0.224335 O\n0.181715 0.363540 0.275665 O\n0.318284 0.863540 0.275665 O\n0.054970 0.003912 0.289022 O\n0.445030 0.503912 0.289022 O\n0.422314 0.133184 0.332602 O\n0.077685 0.633185 0.332602 O\n0.911111 0.375122 0.347408 O\n0.588888 0.875121 0.347408 O\n0.850053 0.097914 0.417160 O\n0.649946 0.597915 0.417160 O\n0.349252 0.392610 0.427200 O\n0.150747 0.892609 0.427200 O\n0.579312 0.173518 0.493936 O\n0.920688 0.673517 0.493936 O\n0.790555 0.397173 0.499296 O\n0.709445 0.897173 0.499296 O\n0.290556 0.102827 0.500705 O\n0.209444 0.602827 0.500705 O\n0.079311 0.326482 0.506064 O\n0.420688 0.826483 0.506064 O\n0.849252 0.107390 0.572800 O\n0.650747 0.607391 0.572800 O\n0.350053 0.402085 0.582840 O\n0.149947 0.902085 0.582840 O\n0.411112 0.124878 0.652593 O\n0.088888 0.624879 0.652593 O\n0.922314 0.366816 0.667398 O\n0.577686 0.866815 0.667398 O\n0.554969 0.496089 0.710978 O\n0.945030 0.996088 0.710978 O\n0.681715 0.136461 0.724335 O\n0.818285 0.636461 0.724335 O\n0.181715 0.136461 0.775665 O\n0.318284 0.636461 0.775665 O\n0.054970 0.496089 0.789022 O\n0.445030 0.996088 0.789022 O\n0.422314 0.366816 0.832602 O\n0.077685 0.866815 0.832602 O\n0.911111 0.124878 0.847408 O\n0.588888 0.624879 0.847408 O\n0.850053 0.402085 0.917160 O\n0.649946 0.902085 0.917160 O\n0.349252 0.107390 0.927200 O\n0.150747 0.607391 0.927200 O\n0.579312 0.326482 0.993936 O\n0.920688 0.826483 0.993936 O\n0.790555 0.102827 0.999295 O\n0.709445 0.602827 0.999295 O\n0.250525 0.073790 0.004568 Si\n0.249475 0.573790 0.004568 Si\n0.522722 0.480393 0.205615 Si\n0.977278 0.980394 0.205615 Si\n0.022721 0.480393 0.294385 Si\n0.477279 0.980394 0.294385 Si\n0.750524 0.073790 0.495432 Si\n0.749475 0.573790 0.495432 Si\n0.250525 0.426210 0.504568 Si\n0.249475 0.926209 0.504568 Si\n0.522722 0.019607 0.705615 Si\n0.977278 0.519607 0.705615 Si\n0.022721 0.019607 0.794385 Si\n0.477279 0.519607 0.794385 Si\n0.750524 0.426210 0.995432 Si\n0.749475 0.926209 0.995432 Si\n",
"nsites": 112,
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"elements": [
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"La",
"O",
"Si"
],
"chemical_system": "H-La-O-Si",
"density": 4.689878125364966,
"density_atomic": 0.0852175507276686,
"volume": 1314.2832555458042,
"volume_molar": 7.06678461018561,
"formula_full": "La16 Si16 H16 O64",
"formula_reduced": "LaSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.98321398599274,
"spacegroup": 61
},
{
"id": "oqmd-1339180",
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{
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{
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