{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.995978 0.202258 ] [ 0.25 0.004022 0.797742 ] [ 0.75 0.495978 0.297742 ] [ 0.25 0.504022 0.702258 ] [ 0.75 0.172321 0.572207 ] [ 0.25 0.827679 0.427793 ] [ 0.75 0.672321 0.927793 ] [ 0.25 0.327679 0.072207 ] [ 0.75 0.722192 0.580105 ] [ 0.25 0.277808 0.419895 ] [ 0.75 0.222192 0.919895 ] [ 0.25 0.777808 0.080105 ] [ 0.75 0.295386 0.075574 ] [ 0.25 0.704614 0.924426 ] [ 0.75 0.795386 0.424426 ] [ 0.25 0.204614 0.575574 ] [ 0.75 0.005159 0.927042 ] [ 0.25 0.994841 0.072958 ] [ 0.75 0.505159 0.572958 ] [ 0.25 0.494841 0.427042 ] [ 0.992898 0.28783 0.843843 ] [ 0.492898 0.71217 0.156157 ] [ 0.507102 0.78783 0.656157 ] [ 0.007102 0.21217 0.343843 ] [ 0.007102 0.71217 0.156157 ] [ 0.507102 0.28783 0.843843 ] [ 0.492898 0.21217 0.343843 ] [ 0.992898 0.78783 0.656157 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Tl" "Tl" "V" "V" "V" "V" "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" 6.00988841 "source-unit" "angstrom" } "b" { "source-value" 8.00509188 "source-unit" "angstrom" } "c" { "source-value" 10.63083072 "source-unit" "angstrom" } }