{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.05345 0.341784 0.355016 ] [ 0.44655 0.841784 0.144984 ] [ 0.94655 0.658216 0.644984 ] [ 0.55345 0.158216 0.855016 ] [ 0.959768 0.351078 0.660851 ] [ 0.540232 0.851078 0.839149 ] [ 0.040232 0.648922 0.339149 ] [ 0.459768 0.148922 0.160851 ] [ 0.596573 0.245065 0.5915 ] [ 0.903427 0.745065 0.9085 ] [ 0.403427 0.754935 0.4085 ] [ 0.096573 0.254935 0.0915 ] [ 0.45412 0.485248 0.669492 ] [ 0.04588 0.985248 0.830508 ] [ 0.54588 0.514752 0.330508 ] [ 0.95412 0.014752 0.169492 ] [ 0.74899 0.006274 0.521287 ] [ 0.75101 0.506274 0.978713 ] [ 0.25101 0.993726 0.478713 ] [ 0.24899 0.493726 0.021287 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "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" 7.55247341197 "source-unit" "angstrom" } "b" { "source-value" 8.74093944 "source-unit" "angstrom" } "c" { "source-value" 10.5492951798 "source-unit" "angstrom" } "beta" { "source-value" 97.3731298622 "source-unit" "degree" } }