{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.02606 0.051467 0.342024 ] [ 0.02606 0.448533 0.842024 ] [ 0.47394 0.551467 0.342024 ] [ 0.47394 0.948533 0.842024 ] [ 0.52606 0.051467 0.157976 ] [ 0.52606 0.448533 0.657976 ] [ 0.97394 0.551467 0.157976 ] [ 0.97394 0.948533 0.657976 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.111154 0.433775 0.325333 ] [ 0.111154 0.066225 0.825333 ] [ 0.176072 0.32329 0.037723 ] [ 0.176072 0.17671 0.537723 ] [ 0.323928 0.82329 0.037723 ] [ 0.323928 0.67671 0.537723 ] [ 0.388846 0.566225 0.825333 ] [ 0.388846 0.933775 0.325333 ] [ 0.611154 0.433775 0.174667 ] [ 0.611154 0.066225 0.674667 ] [ 0.676072 0.32329 0.462277 ] [ 0.676072 0.17671 0.962277 ] [ 0.823928 0.82329 0.462277 ] [ 0.823928 0.67671 0.962277 ] [ 0.888846 0.933775 0.174667 ] [ 0.888846 0.566225 0.674667 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ce" "Ce" "Ce" "Ce" "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" 6.04634708 "source-unit" "angstrom" } "b" { "source-value" 6.12014065 "source-unit" "angstrom" } "c" { "source-value" 11.94470321 "source-unit" "angstrom" } }