{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.06377 0.25 ] [ 0 0.93623 0.75 ] [ 0.5 0.56377 0.25 ] [ 0.5 0.43623 0.75 ] [ 0 0.807944 0.408232 ] [ 0 0.807944 0.091768 ] [ 0 0.192056 0.591768 ] [ 0 0.192056 0.908232 ] [ 0.5 0.307944 0.408232 ] [ 0.5 0.307944 0.091768 ] [ 0.5 0.692056 0.591768 ] [ 0.5 0.692056 0.908232 ] [ 0.5 0.915717 0.53611 ] [ 0.5 0.915717 0.96389 ] [ 0.5 0.084283 0.03611 ] [ 0.5 0.156069 0.75 ] [ 0.5 0.843931 0.25 ] [ 0.5 0.084283 0.46389 ] [ 0 0.415717 0.53611 ] [ 0 0.415717 0.96389 ] [ 0 0.584283 0.03611 ] [ 0 0.656069 0.75 ] [ 0 0.343931 0.25 ] [ 0 0.584283 0.46389 ] [ 0 0.170196 0.068235 ] [ 0.5 0.062773 0.891532 ] [ 0.5 0.062773 0.608468 ] [ 0.5 0.937227 0.391532 ] [ 0 0.76836 0.25 ] [ 0 0.23164 0.75 ] [ 0.5 0.937227 0.108468 ] [ 0 0.829804 0.931765 ] [ 0 0.829804 0.568235 ] [ 0 0.170196 0.431765 ] [ 0.5 0.670196 0.068235 ] [ 0 0.562773 0.891532 ] [ 0 0.562773 0.608468 ] [ 0 0.437227 0.391532 ] [ 0.5 0.26836 0.25 ] [ 0.5 0.73164 0.75 ] [ 0 0.437227 0.108468 ] [ 0.5 0.329804 0.931765 ] [ 0.5 0.329804 0.568235 ] [ 0.5 0.670196 0.431765 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.94562369 "source-unit" "angstrom" } "b" { "source-value" 14.05242746 "source-unit" "angstrom" } "c" { "source-value" 16.70246845 "source-unit" "angstrom" } }