{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0.776095 0.895981 0.208949 ] [ 0.776095 0.104019 0.791051 ] [ 0.223905 0.895981 0.291051 ] [ 0.223905 0.104019 0.708949 ] [ 0.797134 0.87385 0.875071 ] [ 0.797134 0.12615 0.124929 ] [ 0.202866 0.87385 0.624929 ] [ 0.202866 0.12615 0.375071 ] [ 0.087125 0.14221 0.861073 ] [ 0.087125 0.85779 0.138927 ] [ 0.912875 0.14221 0.638927 ] [ 0.912875 0.85779 0.361073 ] [ 0 0.228911 0.25 ] [ 0 0.771089 0.75 ] [ 0.968605 0 0 ] [ 0.031395 0 0.5 ] [ 0.276095 0.395981 0.208949 ] [ 0.276095 0.604019 0.791051 ] [ 0.723905 0.395981 0.291051 ] [ 0.723905 0.604019 0.708949 ] [ 0.297134 0.37385 0.875071 ] [ 0.297134 0.62615 0.124929 ] [ 0.702866 0.37385 0.624929 ] [ 0.702866 0.62615 0.375071 ] [ 0.587125 0.64221 0.861073 ] [ 0.587125 0.35779 0.138927 ] [ 0.412875 0.64221 0.638927 ] [ 0.412875 0.35779 0.361073 ] [ 0.5 0.728911 0.25 ] [ 0.5 0.271089 0.75 ] [ 0.468605 0.5 0 ] [ 0.531395 0.5 0.5 ] [ 0.715805 0.008584 0.159921 ] [ 0.715805 0.991416 0.840079 ] [ 0.284195 0.008584 0.340079 ] [ 0.284195 0.991416 0.659921 ] [ 0.829766 0.935202 0.294569 ] [ 0.829766 0.064798 0.705431 ] [ 0.170234 0.935202 0.205431 ] [ 0.170234 0.064798 0.794569 ] [ 0.137276 0.305656 0.216601 ] [ 0.137276 0.694344 0.783399 ] [ 0.862724 0.305656 0.283399 ] [ 0.862724 0.694344 0.716601 ] [ 0.9154 0.827954 0.166419 ] [ 0.9154 0.172046 0.833581 ] [ 0.0846 0.827954 0.333581 ] [ 0.0846 0.172046 0.666419 ] [ 0.860372 0.900671 0.960441 ] [ 0.860372 0.099329 0.039559 ] [ 0.139628 0.900671 0.539559 ] [ 0.139628 0.099329 0.460441 ] [ 0.179829 0.263643 0.877457 ] [ 0.179829 0.736357 0.122543 ] [ 0.820171 0.263643 0.622543 ] [ 0.820171 0.736357 0.377457 ] [ 0.941752 0.850101 0.820726 ] [ 0.941752 0.149899 0.179274 ] [ 0.058248 0.850101 0.679274 ] [ 0.058248 0.149899 0.320726 ] [ 0.078208 0.063206 0.938033 ] [ 0.078208 0.936794 0.061967 ] [ 0.921792 0.063206 0.561967 ] [ 0.921792 0.936794 0.438033 ] [ 0.215805 0.508584 0.159921 ] [ 0.215805 0.491416 0.840079 ] [ 0.784195 0.508584 0.340079 ] [ 0.784195 0.491416 0.659921 ] [ 0.329766 0.435202 0.294569 ] [ 0.329766 0.564798 0.705431 ] [ 0.670234 0.435202 0.205431 ] [ 0.670234 0.564798 0.794569 ] [ 0.637276 0.805656 0.216601 ] [ 0.637276 0.194344 0.783399 ] [ 0.362724 0.805656 0.283399 ] [ 0.362724 0.194344 0.716601 ] [ 0.4154 0.327954 0.166419 ] [ 0.4154 0.672046 0.833581 ] [ 0.5846 0.327954 0.333581 ] [ 0.5846 0.672046 0.666419 ] [ 0.360372 0.400671 0.960441 ] [ 0.360372 0.599329 0.039559 ] [ 0.639628 0.400671 0.539559 ] [ 0.639628 0.599329 0.460441 ] [ 0.679829 0.763643 0.877457 ] [ 0.679829 0.236357 0.122543 ] [ 0.320171 0.763643 0.622543 ] [ 0.320171 0.236357 0.377457 ] [ 0.441752 0.350101 0.820726 ] [ 0.441752 0.649899 0.179274 ] [ 0.558248 0.350101 0.679274 ] [ 0.558248 0.649899 0.320726 ] [ 0.578208 0.563206 0.938033 ] [ 0.578208 0.436794 0.061967 ] [ 0.421792 0.563206 0.561967 ] [ 0.421792 0.436794 0.438033 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.8891889 "source-unit" "angstrom" } "b" { "source-value" 11.3275992 "source-unit" "angstrom" } "c" { "source-value" 17.60475859 "source-unit" "angstrom" } }