{ "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" [ [ 0.843032 0.25 0.776597 ] [ 0.807113 0.955236 0.075917 ] [ 0.145367 0.25 0.20619 ] [ 0.156968 0.75 0.223403 ] [ 0.354633 0.25 0.70619 ] [ 0.692887 0.955236 0.575917 ] [ 0.971208 0.25 0.499669 ] [ 0.028792 0.75 0.500331 ] [ 0.192887 0.044764 0.924083 ] [ 0.645367 0.75 0.29381 ] [ 0.471208 0.75 0.000331 ] [ 0.692887 0.544764 0.575917 ] [ 0.343032 0.75 0.723403 ] [ 0.656968 0.25 0.276597 ] [ 0.307113 0.044764 0.424083 ] [ 0.307113 0.455236 0.424083 ] [ 0.854633 0.75 0.79381 ] [ 0.192887 0.455236 0.924083 ] [ 0.807113 0.544764 0.075917 ] [ 0.528792 0.25 0.999669 ] [ 0.423715 0.75 0.48759 ] [ 0.930512 0.991622 0.326475 ] [ 0.923715 0.25 0.01241 ] [ 0.430512 0.491622 0.173525 ] [ 0.076285 0.75 0.98759 ] [ 0.069488 0.491622 0.673525 ] [ 0.576285 0.25 0.51241 ] [ 0.569488 0.508378 0.826475 ] [ 0.569488 0.991622 0.826475 ] [ 0.930512 0.508378 0.326475 ] [ 0.069488 0.008378 0.673525 ] [ 0.430512 0.008378 0.173525 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.48758083 "source-unit" "angstrom" } "b" { "source-value" 7.39000271 "source-unit" "angstrom" } "c" { "source-value" 9.83863193 "source-unit" "angstrom" } }