{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc2_1n" } "basis-atom-coordinates" { "source-value" [ [ 0.980271 0.931055 0.749701 ] [ 0.519729 0.431055 0.749701 ] [ 0.480271 0.568945 0.249701 ] [ 0.019729 0.068945 0.249701 ] [ 0.001125 0.503645 0.506708 ] [ 0.498875 0.003645 0.506708 ] [ 0.501125 0.996355 0.006708 ] [ 0.998875 0.496355 0.006708 ] [ 0.855638 0.430237 0.258653 ] [ 0.816069 0.198307 0.580984 ] [ 0.828156 0.176845 0.944204 ] [ 0.683931 0.698307 0.580984 ] [ 0.671844 0.676845 0.944204 ] [ 0.644362 0.930237 0.258653 ] [ 0.355638 0.069763 0.758653 ] [ 0.316069 0.301693 0.080984 ] [ 0.328156 0.323155 0.444204 ] [ 0.183931 0.801693 0.080984 ] [ 0.171844 0.823155 0.444204 ] [ 0.144362 0.569763 0.758653 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Ti" "Ti" "Ti" "Ti" "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" 5.15558638 "source-unit" "angstrom" } "b" { "source-value" 5.519722 "source-unit" "angstrom" } "c" { "source-value" 7.53918927 "source-unit" "angstrom" } }