{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmm" } "basis-atom-coordinates" { "source-value" [ [ 0.856224 0.25 0.75 ] [ 0.143776 0.75 0.25 ] [ 0.535268 0.25 0.25 ] [ 0.464732 0.75 0.75 ] [ 0.506042 0.75 0.490555 ] [ 0.506042 0.75 0.009445 ] [ 0.493958 0.25 0.509445 ] [ 0.493958 0.25 0.990555 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.842988 0.75 0.402722 ] [ 0.842988 0.75 0.097278 ] [ 0.157012 0.25 0.597278 ] [ 0.157012 0.25 0.902722 ] [ 0.180341 0.75 0.589461 ] [ 0.180341 0.75 0.910539 ] [ 0.819659 0.25 0.410539 ] [ 0.819659 0.25 0.089461 ] [ 0.665107 0.503272 0.600767 ] [ 0.665107 0.996728 0.899233 ] [ 0.334893 0.003272 0.399233 ] [ 0.334893 0.496728 0.100767 ] [ 0.334893 0.496728 0.399233 ] [ 0.334893 0.003272 0.100767 ] [ 0.665107 0.996728 0.600767 ] [ 0.665107 0.503272 0.899233 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 5.18884924 "source-unit" "angstrom" } "b" { "source-value" 5.98154133 "source-unit" "angstrom" } "c" { "source-value" 11.11459791 "source-unit" "angstrom" } }