{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.793091 0.034038 0.778147 ] [ 0.206909 0.965962 0.221853 ] [ 0.168988 0.651732 0.851316 ] [ 0.566382 0.437774 0.804309 ] [ 0.433618 0.562226 0.195691 ] [ 0.831012 0.348268 0.148684 ] [ 0.14611 0.80036 0.543243 ] [ 0.85389 0.19964 0.456757 ] [ 0.630219 0.764296 0.210713 ] [ 0.095489 0.535506 0.179101 ] [ 0.837425 0.152733 0.078647 ] [ 0.369781 0.235704 0.789287 ] [ 0.904511 0.464494 0.820899 ] [ 0.162575 0.847267 0.921353 ] [ 0.481932 0.627727 0.815395 ] [ 0.518068 0.372273 0.184605 ] ] } "species" { "source-value" [ "Pr" "Pr" "B" "B" "B" "B" "Cl" "Cl" "O" "O" "O" "O" "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" 4.2515169303 "source-unit" "angstrom" } "b" { "source-value" 6.6094995327 "source-unit" "angstrom" } "c" { "source-value" 8.18621828867 "source-unit" "angstrom" } "alpha" { "source-value" 97.8749002266 "source-unit" "degree" } "beta" { "source-value" 89.0229100143 "source-unit" "degree" } "gamma" { "source-value" 107.795490484 "source-unit" "degree" } }