{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.650608 0.25 ] [ 0 0.349392 0.75 ] [ 0.5 0.150608 0.25 ] [ 0.5 0.849392 0.75 ] [ 0.264524 0.962297 0.75 ] [ 0.735476 0.037703 0.25 ] [ 0.264524 0.037703 0.25 ] [ 0.735476 0.962297 0.75 ] [ 0 0.250001 0.940965 ] [ 0 0.749999 0.440965 ] [ 0 0.749999 0.059035 ] [ 0 0.250001 0.559035 ] [ 0.764524 0.462297 0.75 ] [ 0.235476 0.537703 0.25 ] [ 0.764524 0.537703 0.25 ] [ 0.235476 0.462297 0.75 ] [ 0.5 0.750001 0.940965 ] [ 0.5 0.249999 0.440965 ] [ 0.5 0.249999 0.059035 ] [ 0.5 0.750001 0.559035 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "S" "S" "S" "S" "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" 5.19912106635 "source-unit" "angstrom" } "b" { "source-value" 7.95577374652 "source-unit" "angstrom" } "c" { "source-value" 6.44633297 "source-unit" "angstrom" } }