{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.251597 0 0.016577 ] [ 0.748403 0 0.516577 ] [ 0.751597 0.5 0.016577 ] [ 0.248403 0.5 0.516577 ] [ 0.751288 0.917315 0.024679 ] [ 0.248712 0.917315 0.524679 ] [ 0.751288 0.082685 0.024679 ] [ 0.248712 0.082685 0.524679 ] [ 0.251288 0.417315 0.024679 ] [ 0.748712 0.417315 0.524679 ] [ 0.251288 0.582685 0.024679 ] [ 0.748712 0.582685 0.524679 ] [ 0.286221 0.799744 0.934409 ] [ 0.713779 0.200256 0.434409 ] [ 0.713779 0.799744 0.434409 ] [ 0.286221 0.200256 0.934409 ] [ 0.786221 0.299744 0.934409 ] [ 0.213779 0.700256 0.434409 ] [ 0.213779 0.299744 0.434409 ] [ 0.786221 0.700256 0.934409 ] [ 0.475823 0.934685 0.283963 ] [ 0.524177 0.065315 0.783963 ] [ 0.524177 0.934685 0.783963 ] [ 0.475823 0.065315 0.283963 ] [ 0.971044 0.913732 0.33094 ] [ 0.028956 0.086268 0.83094 ] [ 0.028956 0.913732 0.83094 ] [ 0.971044 0.086268 0.33094 ] [ 0.978397 0.750661 0.225592 ] [ 0.021603 0.249339 0.725592 ] [ 0.193543 0 0.565967 ] [ 0.806457 0 0.065967 ] [ 0.331079 0.844907 0.562145 ] [ 0.668921 0.155093 0.062145 ] [ 0.668921 0.844907 0.062145 ] [ 0.331079 0.155093 0.562145 ] [ 0.978397 0.249339 0.225592 ] [ 0.021603 0.750661 0.725592 ] [ 0.975823 0.434685 0.283963 ] [ 0.024177 0.565315 0.783963 ] [ 0.024177 0.434685 0.783963 ] [ 0.975823 0.565315 0.283963 ] [ 0.471044 0.413732 0.33094 ] [ 0.528956 0.586268 0.83094 ] [ 0.528956 0.413732 0.83094 ] [ 0.471044 0.586268 0.33094 ] [ 0.478397 0.250661 0.225592 ] [ 0.521603 0.749339 0.725592 ] [ 0.693543 0.5 0.565967 ] [ 0.306457 0.5 0.065967 ] [ 0.831079 0.344907 0.562145 ] [ 0.168921 0.655093 0.062145 ] [ 0.168921 0.344907 0.062145 ] [ 0.831079 0.655093 0.562145 ] [ 0.478397 0.749339 0.225592 ] [ 0.521603 0.250661 0.725592 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" 5.64761476725 "source-unit" "angstrom" } "b" { "source-value" 25.4047121287 "source-unit" "angstrom" } "c" { "source-value" 5.68848358 "source-unit" "angstrom" } }