{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccme" } "basis-atom-coordinates" { "source-value" [ [ 0 0.294661 0.558236 ] [ 0 0.205339 0.058236 ] [ 0 0.794661 0.941764 ] [ 0 0.705339 0.441764 ] [ 0.5 0.794661 0.558236 ] [ 0.5 0.705339 0.058236 ] [ 0.5 0.294661 0.941764 ] [ 0.5 0.205339 0.441764 ] [ 0.25 0.092361 0.75 ] [ 0.75 0.907639 0.25 ] [ 0.75 0.092361 0.75 ] [ 0.25 0.907639 0.25 ] [ 0.75 0.592361 0.75 ] [ 0.25 0.407639 0.25 ] [ 0.25 0.592361 0.75 ] [ 0.75 0.407639 0.25 ] [ 0.163661 0.968657 0.640656 ] [ 0.663661 0.968657 0.859344 ] [ 0.836339 0.031343 0.359344 ] [ 0.163661 0.031343 0.359344 ] [ 0.336339 0.031343 0.140656 ] [ 0.663661 0.031343 0.140656 ] [ 0.336339 0.968657 0.859344 ] [ 0.836339 0.968657 0.640656 ] [ 0.663661 0.468657 0.640656 ] [ 0.163661 0.468657 0.859344 ] [ 0.336339 0.531343 0.359344 ] [ 0.663661 0.531343 0.359344 ] [ 0.836339 0.531343 0.140656 ] [ 0.163661 0.531343 0.140656 ] [ 0.836339 0.468657 0.859344 ] [ 0.336339 0.468657 0.640656 ] [ 0.875888 0.259512 0.152451 ] [ 0 0.070849 0.13016 ] [ 0 0.929151 0.86984 ] [ 0.875888 0.759512 0.347549 ] [ 0.873798 0.157091 0.969513 ] [ 0 0.845853 0.504969 ] [ 0 0.429151 0.63016 ] [ 0 0.570849 0.36984 ] [ 0.124112 0.259512 0.152451 ] [ 0.873798 0.842909 0.030487 ] [ 0.875888 0.240488 0.652451 ] [ 0.126202 0.842909 0.030487 ] [ 0.873798 0.657091 0.530487 ] [ 0 0.654147 0.004969 ] [ 0.124112 0.240488 0.652451 ] [ 0.875888 0.740488 0.847549 ] [ 0.126202 0.657091 0.530487 ] [ 0.124112 0.740488 0.847549 ] [ 0.124112 0.759512 0.347549 ] [ 0 0.154147 0.495031 ] [ 0.126202 0.157091 0.969513 ] [ 0.126202 0.342909 0.469513 ] [ 0.873798 0.342909 0.469513 ] [ 0 0.345853 0.995031 ] [ 0.375888 0.759512 0.152451 ] [ 0.5 0.570849 0.13016 ] [ 0.5 0.429151 0.86984 ] [ 0.375888 0.259512 0.347549 ] [ 0.373798 0.657091 0.969513 ] [ 0.5 0.345853 0.504969 ] [ 0.5 0.929151 0.63016 ] [ 0.5 0.070849 0.36984 ] [ 0.624112 0.759512 0.152451 ] [ 0.373798 0.342909 0.030487 ] [ 0.375888 0.740488 0.652451 ] [ 0.626202 0.342909 0.030487 ] [ 0.373798 0.157091 0.530487 ] [ 0.5 0.154147 0.004969 ] [ 0.624112 0.740488 0.652451 ] [ 0.375888 0.240488 0.847549 ] [ 0.626202 0.157091 0.530487 ] [ 0.624112 0.240488 0.847549 ] [ 0.624112 0.259512 0.347549 ] [ 0.5 0.654147 0.495031 ] [ 0.626202 0.657091 0.969513 ] [ 0.626202 0.842909 0.469513 ] [ 0.373798 0.842909 0.469513 ] [ 0.5 0.845853 0.995031 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "I" "I" "I" "I" "I" "I" "I" "I" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.931000609 "source-unit" "angstrom" } "b" { "source-value" 12.2742624413 "source-unit" "angstrom" } "c" { "source-value" 13.2470229 "source-unit" "angstrom" } }