{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.376477 0.75 ] [ 0.935167 0.248521 0.594154 ] [ 0.857669 0.248384 0.819292 ] [ 0 0.623523 0.25 ] [ 0.642331 0.251616 0.319292 ] [ 0.564833 0.251479 0.094154 ] [ 0.435167 0.251479 0.405846 ] [ 0.357669 0.251616 0.180708 ] [ 0 0.879049 0.25 ] [ 0.142331 0.248384 0.680708 ] [ 0.064833 0.248521 0.905846 ] [ 0 0.120951 0.75 ] [ 0.5 0.876477 0.75 ] [ 0.435167 0.748521 0.594154 ] [ 0.357669 0.748384 0.819292 ] [ 0.5 0.123523 0.25 ] [ 0.142331 0.751616 0.319292 ] [ 0.064833 0.751479 0.094154 ] [ 0.935167 0.751479 0.405846 ] [ 0.857669 0.751616 0.180708 ] [ 0.5 0.379049 0.25 ] [ 0.642331 0.748384 0.680708 ] [ 0.564833 0.748521 0.905846 ] [ 0.5 0.620951 0.75 ] [ 0.07657 0.370724 0.534279 ] [ 0.92343 0.370724 0.965721 ] [ 0.801153 0.125044 0.666645 ] [ 0.07657 0.629276 0.465721 ] [ 0.92343 0.629276 0.034279 ] [ 0.698847 0.374956 0.166645 ] [ 0.198847 0.125044 0.833355 ] [ 0.075806 0.871534 0.465373 ] [ 0.924194 0.871534 0.034627 ] [ 0.301153 0.374956 0.333355 ] [ 0.075806 0.128466 0.534627 ] [ 0.924194 0.128466 0.965373 ] [ 0.57657 0.870724 0.534279 ] [ 0.42343 0.870724 0.965721 ] [ 0.301153 0.625044 0.666645 ] [ 0.57657 0.129276 0.465721 ] [ 0.42343 0.129276 0.034279 ] [ 0.198847 0.874956 0.166645 ] [ 0.698847 0.625044 0.833355 ] [ 0.575806 0.371534 0.465373 ] [ 0.424194 0.371534 0.034627 ] [ 0.801153 0.874956 0.333355 ] [ 0.575806 0.628466 0.534627 ] [ 0.424194 0.628466 0.965373 ] [ 0 0.461157 0.25 ] [ 0.691362 0.125085 0.168874 ] [ 0.844889 0.25258 0.389386 ] [ 0 0.538843 0.75 ] [ 0.655111 0.24742 0.889386 ] [ 0.808638 0.374915 0.668874 ] [ 0.308638 0.125085 0.331126 ] [ 0.344889 0.24742 0.610614 ] [ 0 0.955848 0.75 ] [ 0.155111 0.25258 0.110614 ] [ 0 0.044152 0.25 ] [ 0.191362 0.374915 0.831126 ] [ 0.5 0.961157 0.25 ] [ 0.191362 0.625085 0.168874 ] [ 0.344889 0.75258 0.389386 ] [ 0.5 0.038843 0.75 ] [ 0.155111 0.74742 0.889386 ] [ 0.308638 0.874915 0.668874 ] [ 0.808638 0.625085 0.331126 ] [ 0.844889 0.74742 0.610614 ] [ 0.5 0.455848 0.75 ] [ 0.655111 0.75258 0.110614 ] [ 0.5 0.544152 0.25 ] [ 0.691362 0.874915 0.831126 ] ] } "species" { "source-value" [ "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.882811 "source-unit" "angstrom" } "b" { "source-value" 14.5561165 "source-unit" "angstrom" } "c" { "source-value" 11.02333696 "source-unit" "angstrom" } }