{ "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 0.026359 0.35812 ] [ 0.75 0.526359 0.14188 ] [ 0.25 0.473641 0.85812 ] [ 0.75 0.973641 0.64188 ] [ 0.25 0.9279 0.199154 ] [ 0.25 0.5721 0.699154 ] [ 0.75 0.0721 0.800846 ] [ 0.75 0.4279 0.300846 ] [ 0.25 0.407904 0.96269 ] [ 0.75 0.907904 0.53731 ] [ 0.25 0.092096 0.46269 ] [ 0.75 0.592096 0.03731 ] [ 0.25 0.091561 0.119824 ] [ 0.25 0.838577 0.055512 ] [ 0.25 0.763552 0.278178 ] [ 0.01548 0.427563 0.300852 ] [ 0.25 0.661423 0.555512 ] [ 0.75 0.591561 0.380176 ] [ 0.25 0.408439 0.619824 ] [ 0.98452 0.927563 0.199148 ] [ 0.01548 0.072437 0.800852 ] [ 0.98452 0.572437 0.699148 ] [ 0.51548 0.572437 0.699148 ] [ 0.48452 0.072437 0.800852 ] [ 0.75 0.338577 0.444488 ] [ 0.48452 0.427563 0.300852 ] [ 0.75 0.161423 0.944488 ] [ 0.75 0.236448 0.721822 ] [ 0.51548 0.927563 0.199148 ] [ 0.75 0.263552 0.221822 ] [ 0.25 0.736448 0.778178 ] [ 0.75 0.908439 0.880176 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "S" "S" "S" "S" "N" "N" "N" "N" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.04922839 "source-unit" "angstrom" } "b" { "source-value" 8.59703166 "source-unit" "angstrom" } "c" { "source-value" 9.73268051 "source-unit" "angstrom" } }