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{
"id": "oqmd-1101052",
"created_at": "2022-09-04T15:34:07.922594Z",
"updated_at": "2022-09-04T15:34:07.922619Z",
"structure_string": "Ce16 Si16 H16 O64\n1.0\n7.962217 0.000000 0.000000\n0.000000 9.144101 0.000000\n0.000000 0.000000 17.969714\nCe H O Si\n16 16 64 16\ndirect\n0.635127 0.183402 0.117009 Ce\n0.864873 0.683402 0.117009 Ce\n0.128595 0.323265 0.125261 Ce\n0.371405 0.823265 0.125261 Ce\n0.628594 0.323265 0.374739 Ce\n0.871405 0.823265 0.374739 Ce\n0.135127 0.183402 0.382991 Ce\n0.364873 0.683402 0.382991 Ce\n0.635127 0.316598 0.617009 Ce\n0.864873 0.816599 0.617009 Ce\n0.128595 0.176735 0.625261 Ce\n0.371405 0.676735 0.625261 Ce\n0.628594 0.176735 0.874739 Ce\n0.871405 0.676735 0.874739 Ce\n0.135127 0.316598 0.882991 Ce\n0.364873 0.816599 0.882991 Ce\n0.943190 0.134500 0.001794 H\n0.556811 0.634500 0.001794 H\n0.802353 0.410134 0.217967 H\n0.697647 0.910134 0.217967 H\n0.302353 0.410134 0.282033 H\n0.197647 0.910134 0.282033 H\n0.443189 0.134500 0.498206 H\n0.056811 0.634500 0.498206 H\n0.943190 0.365500 0.501794 H\n0.556811 0.865500 0.501794 H\n0.802353 0.089866 0.717967 H\n0.697647 0.589866 0.717967 H\n0.302353 0.089866 0.782033 H\n0.197647 0.589866 0.782033 H\n0.443189 0.365500 0.998206 H\n0.056811 0.865500 0.998206 H\n0.284544 0.393951 0.001667 O\n0.215456 0.893951 0.001667 O\n0.077465 0.169466 0.005775 O\n0.422536 0.669467 0.005775 O\n0.849906 0.392361 0.072061 O\n0.650094 0.892361 0.072061 O\n0.345666 0.099773 0.084449 O\n0.154334 0.599772 0.084449 O\n0.415987 0.373615 0.152380 O\n0.084013 0.873615 0.152380 O\n0.920751 0.132238 0.168354 O\n0.579249 0.632238 0.168354 O\n0.551624 0.000106 0.210065 O\n0.948377 0.500106 0.210065 O\n0.684967 0.360412 0.225025 O\n0.815032 0.860412 0.225025 O\n0.184967 0.360412 0.274975 O\n0.315033 0.860412 0.274975 O\n0.051624 0.000106 0.289936 O\n0.448376 0.500106 0.289936 O\n0.420751 0.132238 0.331646 O\n0.079249 0.632238 0.331646 O\n0.915987 0.373615 0.347620 O\n0.584013 0.873615 0.347620 O\n0.845666 0.099773 0.415551 O\n0.654333 0.599772 0.415551 O\n0.349906 0.392361 0.427939 O\n0.150094 0.892361 0.427939 O\n0.577465 0.169466 0.494225 O\n0.922536 0.669467 0.494225 O\n0.784544 0.393951 0.498333 O\n0.715456 0.893951 0.498333 O\n0.284544 0.106049 0.501667 O\n0.215456 0.606049 0.501667 O\n0.077465 0.330534 0.505775 O\n0.422536 0.830534 0.505775 O\n0.849906 0.107639 0.572061 O\n0.650094 0.607639 0.572061 O\n0.345666 0.400227 0.584449 O\n0.154334 0.900227 0.584449 O\n0.415987 0.126385 0.652380 O\n0.084013 0.626385 0.652380 O\n0.920751 0.367762 0.668354 O\n0.579249 0.867762 0.668354 O\n0.551624 0.499894 0.710065 O\n0.948377 0.999894 0.710065 O\n0.684967 0.139588 0.725025 O\n0.815032 0.639588 0.725025 O\n0.184967 0.139588 0.774976 O\n0.315033 0.639588 0.774976 O\n0.051624 0.499894 0.789936 O\n0.448376 0.999894 0.789936 O\n0.420751 0.367762 0.831646 O\n0.079249 0.867762 0.831646 O\n0.915987 0.126385 0.847620 O\n0.584013 0.626385 0.847620 O\n0.845666 0.400227 0.915551 O\n0.654333 0.900227 0.915551 O\n0.349906 0.107639 0.927939 O\n0.150094 0.607639 0.927939 O\n0.577465 0.330534 0.994225 O\n0.922536 0.830534 0.994225 O\n0.784544 0.106049 0.998333 O\n0.715456 0.606049 0.998333 O\n0.252033 0.070124 0.005144 Si\n0.247967 0.570124 0.005144 Si\n0.526017 0.478469 0.206140 Si\n0.973984 0.978469 0.206140 Si\n0.026017 0.478469 0.293861 Si\n0.473984 0.978469 0.293861 Si\n0.752033 0.070124 0.494855 Si\n0.747968 0.570124 0.494855 Si\n0.252033 0.429876 0.505144 Si\n0.247967 0.929876 0.505144 Si\n0.526017 0.021531 0.706140 Si\n0.973984 0.521531 0.706140 Si\n0.026017 0.021531 0.793861 Si\n0.473984 0.521531 0.793861 Si\n0.752033 0.429876 0.994856 Si\n0.747968 0.929876 0.994856 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ce",
"H",
"O",
"Si"
],
"chemical_system": "Ce-H-O-Si",
"density": 4.735813026791497,
"density_atomic": 0.08560553261670446,
"volume": 1308.3266533890487,
"volume_molar": 7.034756488186235,
"formula_full": "Ce16 Si16 H16 O64",
"formula_reduced": "CeSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.92844400304631,
"spacegroup": 61
},
{
"id": "oqmd-1101043",
"created_at": "2022-09-04T15:34:27.752665Z",
"updated_at": "2022-09-04T15:34:27.752694Z",
"structure_string": "Er16 Si16 H16 O64\n1.0\n7.620173 0.000000 0.000000\n0.000000 8.917540 0.000000\n0.000000 0.000000 17.243301\nEr H O Si\n16 16 64 16\ndirect\n0.639013 0.187183 0.119032 Er\n0.860988 0.687182 0.119032 Er\n0.107252 0.337311 0.124523 Er\n0.392748 0.837311 0.124523 Er\n0.607251 0.337311 0.375477 Er\n0.892747 0.837311 0.375477 Er\n0.139013 0.187183 0.380969 Er\n0.360987 0.687182 0.380969 Er\n0.639013 0.312818 0.619032 Er\n0.860988 0.812817 0.619032 Er\n0.107252 0.162688 0.624523 Er\n0.392748 0.662690 0.624523 Er\n0.607251 0.162688 0.875477 Er\n0.892747 0.662690 0.875477 Er\n0.139013 0.312818 0.880969 Er\n0.360987 0.812817 0.880969 Er\n0.938267 0.135017 0.011473 H\n0.561733 0.635018 0.011473 H\n0.789633 0.404826 0.217366 H\n0.710367 0.904827 0.217366 H\n0.289633 0.404826 0.282633 H\n0.210367 0.904827 0.282633 H\n0.438267 0.135017 0.488527 H\n0.061732 0.635018 0.488527 H\n0.938267 0.364982 0.511473 H\n0.561733 0.864983 0.511473 H\n0.789633 0.095173 0.717366 H\n0.710367 0.595173 0.717366 H\n0.289633 0.095173 0.782633 H\n0.210367 0.595173 0.782633 H\n0.438267 0.364982 0.988527 H\n0.061732 0.864983 0.988527 H\n0.775585 0.107221 0.004500 O\n0.724415 0.607222 0.004500 O\n0.078521 0.171350 0.018658 O\n0.421480 0.671349 0.018658 O\n0.832064 0.375835 0.079397 O\n0.667936 0.875836 0.079397 O\n0.385231 0.085827 0.079791 O\n0.114769 0.585829 0.079791 O\n0.394824 0.375622 0.147347 O\n0.105175 0.875623 0.147347 O\n0.922244 0.138246 0.167102 O\n0.577755 0.638246 0.167102 O\n0.565156 0.007156 0.208497 O\n0.934845 0.507154 0.208497 O\n0.668890 0.352070 0.225728 O\n0.831108 0.852071 0.225728 O\n0.168891 0.352070 0.274271 O\n0.331109 0.852071 0.274271 O\n0.065156 0.007156 0.291503 O\n0.434844 0.507154 0.291503 O\n0.422245 0.138246 0.332898 O\n0.077755 0.638246 0.332898 O\n0.894825 0.375622 0.352653 O\n0.605175 0.875623 0.352653 O\n0.885232 0.085827 0.420209 O\n0.614769 0.585829 0.420209 O\n0.332063 0.375835 0.420602 O\n0.167936 0.875836 0.420602 O\n0.578521 0.171350 0.481342 O\n0.921480 0.671349 0.481342 O\n0.275586 0.107221 0.495501 O\n0.224415 0.607222 0.495501 O\n0.775585 0.392778 0.504500 O\n0.724415 0.892779 0.504500 O\n0.078521 0.328651 0.518658 O\n0.421480 0.828650 0.518658 O\n0.832064 0.124165 0.579397 O\n0.667936 0.624164 0.579397 O\n0.385231 0.414171 0.579792 O\n0.114769 0.914173 0.579792 O\n0.394824 0.124377 0.647347 O\n0.105175 0.624377 0.647347 O\n0.922244 0.361756 0.667102 O\n0.577755 0.861755 0.667102 O\n0.565156 0.492846 0.708497 O\n0.934845 0.992844 0.708497 O\n0.668890 0.147929 0.725728 O\n0.831108 0.647929 0.725728 O\n0.168891 0.147929 0.774272 O\n0.331109 0.647929 0.774272 O\n0.065156 0.492846 0.791503 O\n0.434844 0.992844 0.791503 O\n0.422245 0.361756 0.832897 O\n0.077755 0.861755 0.832897 O\n0.894825 0.124377 0.852653 O\n0.605175 0.624377 0.852653 O\n0.885232 0.414171 0.920209 O\n0.614769 0.914173 0.920209 O\n0.332063 0.124165 0.920602 O\n0.167936 0.624164 0.920602 O\n0.578521 0.328651 0.981342 O\n0.921480 0.828650 0.981342 O\n0.275586 0.392778 0.995501 O\n0.224415 0.892779 0.995501 O\n0.258093 0.072477 0.004627 Si\n0.241907 0.572479 0.004627 Si\n0.511637 0.481162 0.203697 Si\n0.988363 0.981162 0.203697 Si\n0.011636 0.481162 0.296303 Si\n0.488363 0.981162 0.296303 Si\n0.758093 0.072477 0.495374 Si\n0.741907 0.572479 0.495374 Si\n0.258093 0.427522 0.504626 Si\n0.241907 0.927522 0.504626 Si\n0.511637 0.018839 0.703697 Si\n0.988363 0.518838 0.703697 Si\n0.011636 0.018839 0.796303 Si\n0.488363 0.518838 0.796303 Si\n0.758093 0.427522 0.995374 Si\n0.741907 0.927522 0.995374 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Er",
"H",
"O",
"Si"
],
"chemical_system": "Er-H-O-Si",
"density": 5.903321314445974,
"density_atomic": 0.09558455356323815,
"volume": 1171.737438998462,
"volume_molar": 6.300328385188083,
"formula_full": "Er16 Si16 H16 O64",
"formula_reduced": "ErSiHO4",
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"formation_energy": -2.94372140518917,
"spacegroup": 61
},
{
"id": "oqmd-1101061",
"created_at": "2022-09-04T15:34:27.893200Z",
"updated_at": "2022-09-04T15:34:27.893228Z",
"structure_string": "Ho16 Si16 H16 O64\n1.0\n7.646573 0.000000 0.000000\n0.000000 8.932908 0.000000\n0.000000 0.000000 17.259723\nH Ho O Si\n16 16 64 16\ndirect\n0.937616 0.135309 0.010766 H\n0.562384 0.635308 0.010766 H\n0.790521 0.405942 0.217886 H\n0.709479 0.905942 0.217886 H\n0.290521 0.405942 0.282113 H\n0.209479 0.905942 0.282113 H\n0.437616 0.135309 0.489234 H\n0.062384 0.635308 0.489234 H\n0.937616 0.364692 0.510766 H\n0.562384 0.864690 0.510766 H\n0.790521 0.094058 0.717887 H\n0.709479 0.594057 0.717887 H\n0.290521 0.094058 0.782113 H\n0.209479 0.594057 0.782113 H\n0.437616 0.364692 0.989234 H\n0.062384 0.864690 0.989234 H\n0.638240 0.187670 0.118883 Ho\n0.861760 0.687670 0.118883 Ho\n0.109181 0.336445 0.124715 Ho\n0.390820 0.836444 0.124715 Ho\n0.609180 0.336445 0.375285 Ho\n0.890820 0.836444 0.375285 Ho\n0.138240 0.187670 0.381117 Ho\n0.361759 0.687670 0.381117 Ho\n0.638240 0.312331 0.618882 Ho\n0.861760 0.812330 0.618882 Ho\n0.109181 0.163555 0.624715 Ho\n0.390820 0.663555 0.624715 Ho\n0.609180 0.163555 0.875285 Ho\n0.890820 0.663555 0.875285 Ho\n0.138240 0.312331 0.881117 Ho\n0.361759 0.812330 0.881117 Ho\n0.776934 0.107096 0.004141 O\n0.723066 0.607097 0.004141 O\n0.078528 0.171990 0.017517 O\n0.421472 0.671991 0.017517 O\n0.833584 0.377296 0.079156 O\n0.666416 0.877297 0.079156 O\n0.382084 0.086013 0.080377 O\n0.117917 0.586014 0.080377 O\n0.398161 0.374926 0.147143 O\n0.101839 0.874926 0.147143 O\n0.922013 0.137906 0.167158 O\n0.577987 0.637905 0.167158 O\n0.565647 0.007109 0.208984 O\n0.934352 0.507108 0.208984 O\n0.670040 0.353097 0.226555 O\n0.829960 0.853096 0.226555 O\n0.170040 0.353097 0.273446 O\n0.329961 0.853096 0.273446 O\n0.065648 0.007109 0.291016 O\n0.434353 0.507108 0.291016 O\n0.422014 0.137906 0.332842 O\n0.077987 0.637905 0.332842 O\n0.898162 0.374926 0.352858 O\n0.601838 0.874926 0.352858 O\n0.882083 0.086013 0.419622 O\n0.617917 0.586014 0.419622 O\n0.333585 0.377296 0.420845 O\n0.166416 0.877297 0.420845 O\n0.578528 0.171990 0.482482 O\n0.921472 0.671991 0.482482 O\n0.276933 0.107096 0.495858 O\n0.223067 0.607097 0.495858 O\n0.776934 0.392902 0.504142 O\n0.723066 0.892903 0.504142 O\n0.078528 0.328010 0.517518 O\n0.421472 0.828010 0.517518 O\n0.833584 0.122705 0.579156 O\n0.666416 0.622704 0.579156 O\n0.382084 0.413987 0.580377 O\n0.117917 0.913986 0.580377 O\n0.398161 0.125075 0.647143 O\n0.101839 0.625074 0.647143 O\n0.922013 0.362094 0.667158 O\n0.577987 0.862094 0.667158 O\n0.565647 0.492891 0.708984 O\n0.934352 0.992892 0.708984 O\n0.670040 0.146903 0.726555 O\n0.829960 0.646904 0.726555 O\n0.170040 0.146903 0.773446 O\n0.329961 0.646904 0.773446 O\n0.065648 0.492891 0.791017 O\n0.434353 0.992892 0.791017 O\n0.422014 0.362094 0.832842 O\n0.077987 0.862094 0.832842 O\n0.898162 0.125075 0.852858 O\n0.601838 0.625074 0.852858 O\n0.882083 0.413987 0.919623 O\n0.617917 0.913986 0.919623 O\n0.333585 0.122705 0.920844 O\n0.166416 0.622704 0.920844 O\n0.578528 0.328010 0.982482 O\n0.921472 0.828010 0.982482 O\n0.276933 0.392902 0.995858 O\n0.223067 0.892903 0.995858 O\n0.257344 0.072386 0.004587 Si\n0.242656 0.572386 0.004587 Si\n0.513069 0.481062 0.203739 Si\n0.986931 0.981061 0.203739 Si\n0.013070 0.481062 0.296261 Si\n0.486931 0.981061 0.296261 Si\n0.757343 0.072386 0.495413 Si\n0.742657 0.572386 0.495413 Si\n0.257344 0.427614 0.504587 Si\n0.242656 0.927614 0.504587 Si\n0.513069 0.018938 0.703739 Si\n0.986931 0.518939 0.703739 Si\n0.013070 0.018938 0.796261 Si\n0.486931 0.518939 0.796261 Si\n0.757343 0.427614 0.995413 Si\n0.742657 0.927614 0.995413 Si\n",
"nsites": 112,
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"elements": [
"H",
"Ho",
"O",
"Si"
],
"chemical_system": "H-Ho-O-Si",
"density": 5.814752290831494,
"density_atomic": 0.09500019593112234,
"volume": 1178.9449369262666,
"volume_molar": 6.339082462910088,
"formula_full": "Ho16 Si16 H16 O64",
"formula_reduced": "HoSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.94490604405822,
"spacegroup": 61
},
{
"id": "oqmd-1339180",
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