{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccm2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.747207 0 0.022173 ] [ 0.252793 0 0.522173 ] [ 0.247207 0.5 0.022173 ] [ 0.752793 0.5 0.522173 ] [ 0.751739 0.93033 0.522128 ] [ 0.751739 0.06967 0.522128 ] [ 0.248261 0.93033 0.022128 ] [ 0.248261 0.06967 0.022128 ] [ 0.251739 0.43033 0.522128 ] [ 0.251739 0.56967 0.522128 ] [ 0.748261 0.43033 0.022128 ] [ 0.748261 0.56967 0.022128 ] [ 0.744091 0.797042 0.493802 ] [ 0.255909 0.202958 0.993802 ] [ 0.744091 0.202958 0.493802 ] [ 0.255909 0.797042 0.993802 ] [ 0.244091 0.297042 0.493802 ] [ 0.755909 0.702958 0.993802 ] [ 0.244091 0.702958 0.493802 ] [ 0.755909 0.297042 0.993802 ] [ 0.500295 0.933288 0.269533 ] [ 0.795272 0.133293 0.518864 ] [ 0.993288 0.773907 0.2358 ] [ 0.006712 0.226093 0.7358 ] [ 0.204728 0.866707 0.018864 ] [ 0.999654 0.059203 0.770241 ] [ 0.000346 0.940797 0.270241 ] [ 0.006712 0.773907 0.7358 ] [ 0.274912 0 0.018992 ] [ 0.500295 0.066712 0.269533 ] [ 0.204728 0.133293 0.018864 ] [ 0.499705 0.066712 0.769533 ] [ 0.499705 0.933288 0.769533 ] [ 0.993288 0.226093 0.2358 ] [ 0.725088 0 0.518992 ] [ 0.999654 0.940797 0.770241 ] [ 0.795272 0.866707 0.518864 ] [ 0.000346 0.059203 0.270241 ] [ 0.000295 0.433288 0.269533 ] [ 0.295272 0.633293 0.518864 ] [ 0.493288 0.273907 0.2358 ] [ 0.506712 0.726093 0.7358 ] [ 0.704728 0.366707 0.018864 ] [ 0.499654 0.559203 0.770241 ] [ 0.500346 0.440797 0.270241 ] [ 0.506712 0.273907 0.7358 ] [ 0.774912 0.5 0.018992 ] [ 0.000295 0.566712 0.269533 ] [ 0.704728 0.633293 0.018864 ] [ 0.999705 0.566712 0.769533 ] [ 0.999705 0.433288 0.769533 ] [ 0.493288 0.726093 0.2358 ] [ 0.225088 0.5 0.518992 ] [ 0.499654 0.440797 0.770241 ] [ 0.295272 0.366707 0.518864 ] [ 0.500346 0.559203 0.270241 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.58980876743 "source-unit" "angstrom" } "b" { "source-value" 29.8511058059 "source-unit" "angstrom" } "c" { "source-value" 5.69722933 "source-unit" "angstrom" } }