{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.81971 0.998731 0.639654 ] [ 0.18029 0.498731 0.360346 ] [ 0.31971 0.001269 0.860346 ] [ 0.68029 0.998731 0.139654 ] [ 0.31971 0.498731 0.860346 ] [ 0.68029 0.501269 0.139654 ] [ 0.81971 0.501269 0.639654 ] [ 0.18029 0.001269 0.360346 ] [ 0.823829 0.75 0.902217 ] [ 0.176171 0.25 0.097783 ] [ 0.323829 0.25 0.597783 ] [ 0.676171 0.75 0.402217 ] [ 0.30428 0.01551 0.61088 ] [ 0.69572 0.98449 0.38912 ] [ 0.19572 0.48449 0.11088 ] [ 0.19572 0.01551 0.11088 ] [ 0.432178 0.75 0.278016 ] [ 0.09876 0.25 0.744633 ] [ 0.80428 0.51551 0.88912 ] [ 0.067822 0.75 0.778016 ] [ 0.80428 0.98449 0.88912 ] [ 0.030772 0.25 0.504146 ] [ 0.469228 0.25 0.004146 ] [ 0.969228 0.75 0.495854 ] [ 0.90124 0.75 0.255367 ] [ 0.40124 0.25 0.244633 ] [ 0.530772 0.75 0.995854 ] [ 0.59876 0.75 0.755367 ] [ 0.567822 0.25 0.721984 ] [ 0.932178 0.25 0.221984 ] [ 0.69572 0.51551 0.38912 ] [ 0.30428 0.48449 0.61088 ] [ 0.026024 0.25 0.999323 ] [ 0.473976 0.25 0.499323 ] [ 0.526024 0.75 0.500677 ] [ 0.973976 0.75 0.000677 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Re" "Re" "Re" "Re" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.96726084 "source-unit" "angstrom" } "b" { "source-value" 10.18461747 "source-unit" "angstrom" } "c" { "source-value" 13.54696954 "source-unit" "angstrom" } }