{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.002462 0.345849 0.084053 ] [ 0 0.017065 0.25 ] [ 0.997538 0.345849 0.415947 ] [ 0 0.982935 0.75 ] [ 0.002462 0.654151 0.584053 ] [ 0.997538 0.654151 0.915947 ] [ 0.502462 0.154151 0.915947 ] [ 0.497538 0.154151 0.584053 ] [ 0.5 0.482935 0.75 ] [ 0.502462 0.845849 0.415947 ] [ 0.497538 0.845849 0.084053 ] [ 0.5 0.517065 0.25 ] [ 0.202783 0.628805 0.030218 ] [ 0.202783 0.371195 0.530218 ] [ 0.2808 0.19351 0.695934 ] [ 0.2808 0.80649 0.195934 ] [ 0.209297 0.067601 0.362649 ] [ 0.209297 0.932399 0.862649 ] [ 0.290703 0.567601 0.362649 ] [ 0.290703 0.432399 0.862649 ] [ 0.2192 0.30649 0.195934 ] [ 0.2192 0.69351 0.695934 ] [ 0.297217 0.128805 0.030218 ] [ 0.297217 0.871195 0.530218 ] [ 0.702783 0.128805 0.469782 ] [ 0.702783 0.871195 0.969782 ] [ 0.7808 0.30649 0.304066 ] [ 0.7808 0.69351 0.804066 ] [ 0.709297 0.432399 0.637351 ] [ 0.709297 0.567601 0.137351 ] [ 0.790703 0.067601 0.137351 ] [ 0.790703 0.932399 0.637351 ] [ 0.7192 0.19351 0.804066 ] [ 0.7192 0.80649 0.304066 ] [ 0.797217 0.371195 0.969782 ] [ 0.797217 0.628805 0.469782 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.95715937 "source-unit" "angstrom" } "b" { "source-value" 5.91633747 "source-unit" "angstrom" } "c" { "source-value" 16.31673251 "source-unit" "angstrom" } }