{ "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 0.652206 0.25 ] [ 0 0.347794 0.75 ] [ 0.5 0.152206 0.25 ] [ 0.5 0.847794 0.75 ] [ 0.254375 0.967359 0.75 ] [ 0.745625 0.032641 0.25 ] [ 0.254375 0.032641 0.25 ] [ 0.745625 0.967359 0.75 ] [ 0 0.245562 0.953202 ] [ 0 0.754438 0.453202 ] [ 0 0.754438 0.046798 ] [ 0 0.245562 0.546798 ] [ 0.754375 0.467359 0.75 ] [ 0.245625 0.532641 0.25 ] [ 0.754375 0.532641 0.25 ] [ 0.245625 0.467359 0.75 ] [ 0.5 0.745562 0.953202 ] [ 0.5 0.254438 0.453202 ] [ 0.5 0.254438 0.046798 ] [ 0.5 0.745562 0.546798 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "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" 5.22303311271 "source-unit" "angstrom" } "b" { "source-value" 7.91277702704 "source-unit" "angstrom" } "c" { "source-value" 6.31542447 "source-unit" "angstrom" } }