{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.33443 0.680777 ] [ 0.75 0.66557 0.319223 ] [ 0.75 0.83443 0.819223 ] [ 0.25 0.16557 0.180777 ] [ 0.25 0.805145 0.569272 ] [ 0.75 0.194855 0.430728 ] [ 0.75 0.305145 0.930728 ] [ 0.25 0.694855 0.069272 ] [ 0.507122 0.327405 0.416438 ] [ 0.007122 0.672595 0.583562 ] [ 0.492878 0.827405 0.083562 ] [ 0.992878 0.172595 0.916438 ] [ 0.492878 0.672595 0.583562 ] [ 0.992878 0.327405 0.416438 ] [ 0.507122 0.172595 0.916438 ] [ 0.007122 0.827405 0.083562 ] [ 0.25 0.59324 0.904198 ] [ 0.75 0.40676 0.095802 ] [ 0.75 0.09324 0.595802 ] [ 0.25 0.90676 0.404198 ] [ 0.25 0.550116 0.211779 ] [ 0.75 0.449884 0.788221 ] [ 0.75 0.050116 0.288221 ] [ 0.25 0.949884 0.711779 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Fe" "Fe" "Fe" "Fe" "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" 7.38217561 "source-unit" "angstrom" } "b" { "source-value" 9.78693589 "source-unit" "angstrom" } "c" { "source-value" 11.8655642 "source-unit" "angstrom" } }