{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.534157 0.75 0.181661 ] [ 0.034157 0.25 0.318339 ] [ 0.965843 0.75 0.681661 ] [ 0.465843 0.25 0.818339 ] [ 0.682363 0.95487 0.129443 ] [ 0.216939 0.75 0.120694 ] [ 0.682363 0.54513 0.129443 ] [ 0.065563 0.25 0.132535 ] [ 0.565563 0.75 0.367465 ] [ 0.716939 0.25 0.379306 ] [ 0.182363 0.04513 0.370557 ] [ 0.182363 0.45487 0.370557 ] [ 0.817637 0.95487 0.629443 ] [ 0.283061 0.75 0.620694 ] [ 0.817637 0.54513 0.629443 ] [ 0.434437 0.25 0.632535 ] [ 0.934437 0.75 0.867465 ] [ 0.317637 0.45487 0.870557 ] [ 0.783061 0.25 0.879306 ] [ 0.317637 0.04513 0.870557 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Se" "Se" "Se" "Se" "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" 4.98914654 "source-unit" "angstrom" } "b" { "source-value" 6.90757581 "source-unit" "angstrom" } "c" { "source-value" 9.1779284 "source-unit" "angstrom" } }