{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.25 0.876645 ] [ 0.5 0.75 0.123355 ] [ 0 0.75 0.376645 ] [ 0 0.25 0.623355 ] [ 0.25 0.25 0.25 ] [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.75 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.75 0.789923 ] [ 0.5 0.25 0.210077 ] [ 0 0.25 0.289923 ] [ 0 0.75 0.710077 ] [ 0.791261 0.937542 0.874821 ] [ 0 0.75 0.070776 ] [ 0.208739 0.937542 0.874821 ] [ 0.791261 0.562458 0.874821 ] [ 0.791261 0.437542 0.125179 ] [ 0.208739 0.562458 0.874821 ] [ 0.208739 0.437542 0.125179 ] [ 0.791261 0.062458 0.125179 ] [ 0 0.25 0.929224 ] [ 0.208739 0.062458 0.125179 ] [ 0.291261 0.437542 0.374821 ] [ 0.5 0.25 0.570776 ] [ 0.708739 0.437542 0.374821 ] [ 0.291261 0.062458 0.374821 ] [ 0.291261 0.937542 0.625179 ] [ 0.708739 0.062458 0.374821 ] [ 0.708739 0.937542 0.625179 ] [ 0.291261 0.562458 0.625179 ] [ 0.5 0.75 0.429224 ] [ 0.708739 0.562458 0.625179 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Ti" "Ti" "Ti" "Ti" "Co" "Co" "Co" "Co" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.28984505233 "source-unit" "angstrom" } "b" { "source-value" 7.4584525859 "source-unit" "angstrom" } "c" { "source-value" 10.7332469066 "source-unit" "angstrom" } }