{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.871157 0.490349 0.28458 ] [ 0.128843 0.490349 0.21542 ] [ 0.871157 0.509651 0.78458 ] [ 0.128843 0.509651 0.71542 ] [ 0.371157 0.990349 0.28458 ] [ 0.628843 0.990349 0.21542 ] [ 0.371157 0.009651 0.78458 ] [ 0.628843 0.009651 0.71542 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.810701 0.15475 0.344916 ] [ 0.915396 0.350327 0.053357 ] [ 0.915396 0.649673 0.553357 ] [ 0.189299 0.15475 0.155084 ] [ 0.810701 0.84525 0.844916 ] [ 0 0.800751 0.25 ] [ 0.084604 0.350327 0.446643 ] [ 0.084604 0.649673 0.946643 ] [ 0.189299 0.84525 0.655084 ] [ 0 0.199249 0.75 ] [ 0.310701 0.65475 0.344916 ] [ 0.415396 0.850327 0.053357 ] [ 0.415396 0.149673 0.553357 ] [ 0.689299 0.65475 0.155084 ] [ 0.310701 0.34525 0.844916 ] [ 0.5 0.300751 0.25 ] [ 0.584604 0.850327 0.446643 ] [ 0.584604 0.149673 0.946643 ] [ 0.689299 0.34525 0.655084 ] [ 0.5 0.699249 0.75 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.5522407 "source-unit" "angstrom" } "b" { "source-value" 4.96103859 "source-unit" "angstrom" } "c" { "source-value" 6.83265921 "source-unit" "angstrom" } "beta" { "source-value" 111.61484043 "source-unit" "degree" } }