{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.166786 0.5 ] [ 0 0.833214 0 ] [ 0.5 0.833214 0.5 ] [ 0 0.166786 0 ] [ 0 0.666786 0.5 ] [ 0.5 0.333214 0 ] [ 0 0.333214 0.5 ] [ 0.5 0.666786 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.797545 0.085714 0.294293 ] [ 0.76872 0.25 0.75 ] [ 0.702455 0.085714 0.794293 ] [ 0.297545 0.085714 0.205707 ] [ 0.797545 0.914286 0.294293 ] [ 0.23128 0.25 0.25 ] [ 0.26872 0.25 0.75 ] [ 0.702455 0.914286 0.794293 ] [ 0.202455 0.085714 0.705707 ] [ 0.297545 0.914286 0.205707 ] [ 0.73128 0.25 0.25 ] [ 0.202455 0.914286 0.705707 ] [ 0.297545 0.585714 0.294293 ] [ 0.26872 0.75 0.75 ] [ 0.202455 0.585714 0.794293 ] [ 0.797545 0.585714 0.205707 ] [ 0.297545 0.414286 0.294293 ] [ 0.73128 0.75 0.25 ] [ 0.76872 0.75 0.75 ] [ 0.202455 0.414286 0.794293 ] [ 0.702455 0.585714 0.705707 ] [ 0.797545 0.414286 0.205707 ] [ 0.23128 0.75 0.25 ] [ 0.702455 0.414286 0.705707 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.06371018 "source-unit" "angstrom" } "b" { "source-value" 24.07758136 "source-unit" "angstrom" } "c" { "source-value" 8.03297539 "source-unit" "angstrom" } }