{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.991879 0.04501 0.25 ] [ 0.491879 0.45499 0.75 ] [ 0.508121 0.54501 0.25 ] [ 0.008121 0.95499 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.921598 0.522573 0.75 ] [ 0.421598 0.977427 0.25 ] [ 0.578402 0.022573 0.75 ] [ 0.078402 0.477427 0.25 ] [ 0.712042 0.297351 0.459563 ] [ 0.212042 0.202649 0.540437 ] [ 0.787958 0.797351 0.040437 ] [ 0.287958 0.702649 0.959563 ] [ 0.712042 0.297351 0.040437 ] [ 0.212042 0.202649 0.959563 ] [ 0.287958 0.702649 0.540437 ] [ 0.787958 0.797351 0.459563 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cr" "Cr" "Cr" "Cr" "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" 5.33205647 "source-unit" "angstrom" } "b" { "source-value" 5.4760635 "source-unit" "angstrom" } "c" { "source-value" 7.53805618 "source-unit" "angstrom" } }