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{
"id": "oqmd-1101031",
"created_at": "2022-09-04T15:34:07.917806Z",
"updated_at": "2022-09-04T15:34:07.917834Z",
"structure_string": "Gd16 Si16 H16 O64\n1.0\n7.718274 0.000000 0.000000\n0.000000 8.962711 0.000000\n0.000000 0.000000 17.389656\nGd H O Si\n16 16 64 16\ndirect\n0.635677 0.188069 0.118128 Gd\n0.864321 0.688070 0.118128 Gd\n0.117855 0.332097 0.124537 Gd\n0.382145 0.832096 0.124537 Gd\n0.617854 0.332097 0.375463 Gd\n0.882145 0.832096 0.375463 Gd\n0.135678 0.188069 0.381871 Gd\n0.364322 0.688070 0.381871 Gd\n0.635677 0.311931 0.618128 Gd\n0.864321 0.811931 0.618128 Gd\n0.117855 0.167905 0.624537 Gd\n0.382145 0.667904 0.624537 Gd\n0.617854 0.167905 0.875464 Gd\n0.882145 0.667904 0.875464 Gd\n0.135678 0.311931 0.881871 Gd\n0.364322 0.811931 0.881871 Gd\n0.939463 0.135648 0.006674 H\n0.560537 0.635647 0.006674 H\n0.796229 0.407746 0.217899 H\n0.703770 0.907747 0.217899 H\n0.296229 0.407746 0.282102 H\n0.203771 0.907747 0.282102 H\n0.439464 0.135648 0.493325 H\n0.060537 0.635647 0.493325 H\n0.939463 0.364354 0.506674 H\n0.560537 0.864353 0.506674 H\n0.796229 0.092253 0.717899 H\n0.703770 0.592253 0.717899 H\n0.296229 0.092253 0.782101 H\n0.203771 0.592253 0.782101 H\n0.439464 0.364354 0.993326 H\n0.060537 0.864353 0.993326 H\n0.775269 0.108292 0.001135 O\n0.724732 0.608291 0.001135 O\n0.076331 0.170561 0.011679 O\n0.423670 0.670560 0.011679 O\n0.841248 0.383238 0.077168 O\n0.658754 0.883238 0.077168 O\n0.366204 0.093117 0.083595 O\n0.133798 0.593117 0.083595 O\n0.406303 0.374699 0.148435 O\n0.093698 0.874699 0.148435 O\n0.921179 0.137543 0.166487 O\n0.578822 0.637544 0.166487 O\n0.560395 0.006565 0.209138 O\n0.939605 0.506564 0.209138 O\n0.676252 0.355656 0.226588 O\n0.823746 0.855655 0.226588 O\n0.176253 0.355656 0.273412 O\n0.323747 0.855655 0.273412 O\n0.060394 0.006565 0.290861 O\n0.439606 0.506564 0.290861 O\n0.421178 0.137543 0.333513 O\n0.078822 0.637544 0.333513 O\n0.906302 0.374699 0.351565 O\n0.593698 0.874699 0.351565 O\n0.866203 0.093117 0.416406 O\n0.633797 0.593117 0.416406 O\n0.341247 0.383238 0.422831 O\n0.158753 0.883238 0.422831 O\n0.576331 0.170561 0.488321 O\n0.923670 0.670560 0.488321 O\n0.275268 0.108292 0.498864 O\n0.224732 0.608291 0.498864 O\n0.775269 0.391707 0.501135 O\n0.724732 0.891708 0.501135 O\n0.076331 0.329440 0.511679 O\n0.423670 0.829440 0.511679 O\n0.841248 0.116762 0.577168 O\n0.658754 0.616762 0.577168 O\n0.366204 0.406882 0.583595 O\n0.133798 0.906883 0.583595 O\n0.406303 0.125301 0.648435 O\n0.093698 0.625302 0.648435 O\n0.921179 0.362457 0.666488 O\n0.578822 0.862457 0.666488 O\n0.560395 0.493434 0.709138 O\n0.939605 0.993436 0.709138 O\n0.676252 0.144345 0.726588 O\n0.823746 0.644344 0.726588 O\n0.176253 0.144345 0.773412 O\n0.323747 0.644344 0.773412 O\n0.060394 0.493434 0.790862 O\n0.439606 0.993436 0.790862 O\n0.421178 0.362457 0.833512 O\n0.078822 0.862457 0.833512 O\n0.906302 0.125301 0.851565 O\n0.593698 0.625302 0.851565 O\n0.866203 0.406882 0.916405 O\n0.633797 0.906883 0.916405 O\n0.341247 0.116762 0.922831 O\n0.158753 0.616762 0.922831 O\n0.576331 0.329440 0.988321 O\n0.923670 0.829440 0.988321 O\n0.275268 0.391707 0.998865 O\n0.224732 0.891708 0.998865 O\n0.256030 0.071379 0.004787 Si\n0.243970 0.571380 0.004787 Si\n0.518707 0.481459 0.204487 Si\n0.981293 0.981460 0.204487 Si\n0.018706 0.481459 0.295514 Si\n0.481293 0.981460 0.295514 Si\n0.756030 0.071379 0.495213 Si\n0.743971 0.571380 0.495213 Si\n0.256030 0.428620 0.504787 Si\n0.243970 0.928620 0.504787 Si\n0.518707 0.018541 0.704486 Si\n0.981293 0.518541 0.704486 Si\n0.018706 0.018541 0.795514 Si\n0.481293 0.518541 0.795514 Si\n0.756030 0.428620 0.995213 Si\n0.743971 0.928620 0.995213 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Gd",
"H",
"O",
"Si"
],
"chemical_system": "Gd-H-O-Si",
"density": 5.529050496083125,
"density_atomic": 0.09310380853913096,
"volume": 1202.9583081225628,
"volume_molar": 6.468200232076361,
"formula_full": "Gd16 Si16 H16 O64",
"formula_reduced": "GdSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.9471746943856,
"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",
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"elements": [
"Er",
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],
"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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"spacegroup": 61
},
{
"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,
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"elements": [
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"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-1101046",
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