{ "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" [ [ 0.691561 0.571108 0.311658 ] [ 0.308439 0.071108 0.188342 ] [ 0.308439 0.428892 0.688342 ] [ 0.691561 0.928892 0.811658 ] [ 0.855969 0.993625 0.294216 ] [ 0.144031 0.493625 0.205784 ] [ 0.144031 0.006375 0.705784 ] [ 0.855969 0.506375 0.794216 ] [ 0.769213 0.277951 0.065822 ] [ 0.230787 0.777951 0.434178 ] [ 0.230787 0.722049 0.934178 ] [ 0.769213 0.222049 0.565822 ] [ 0.929632 0.876156 0.223992 ] [ 0.070368 0.376156 0.276008 ] [ 0.070368 0.123844 0.776008 ] [ 0.929632 0.623844 0.723992 ] [ 0.586435 0.26041 0.002389 ] [ 0.413565 0.76041 0.497611 ] [ 0.413565 0.73959 0.997611 ] [ 0.586435 0.23959 0.502389 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "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" 5.46806488537 "source-unit" "angstrom" } "b" { "source-value" 6.16556883 "source-unit" "angstrom" } "c" { "source-value" 6.05060501565 "source-unit" "angstrom" } "beta" { "source-value" 103.724471921 "source-unit" "degree" } }