{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.083201 0.583201 0 ] [ 0.916799 0.416799 0 ] [ 0.916799 0.583201 0.5 ] [ 0.583201 0.916799 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.768939 0.75 ] [ 0 0.731061 0.25 ] [ 0.731061 0 0.25 ] [ 0.768939 0.5 0.75 ] [ 0.5 0.231061 0.25 ] [ 0 0.268939 0.75 ] [ 0.268939 0 0.75 ] [ 0.231061 0.5 0.25 ] [ 0.667458 0.167458 0 ] [ 0.332542 0.832542 0 ] [ 0.332542 0.167458 0.5 ] [ 0.167458 0.332542 0 ] [ 0.583201 0.083201 0.5 ] [ 0.416799 0.916799 0.5 ] [ 0.416799 0.083201 0 ] [ 0.083201 0.416799 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.268939 0.25 ] [ 0.5 0.231061 0.75 ] [ 0.231061 0.5 0.75 ] [ 0.268939 0 0.25 ] [ 0 0.731061 0.75 ] [ 0.5 0.768939 0.25 ] [ 0.768939 0.5 0.25 ] [ 0.731061 0 0.75 ] [ 0.167458 0.667458 0.5 ] [ 0.832542 0.332542 0.5 ] [ 0.832542 0.667458 0 ] [ 0.667458 0.832542 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.568416 0.068416 0.165108 ] [ 0.931584 0.431584 0.665108 ] [ 0.931584 0.568416 0.834892 ] [ 0.568416 0.931584 0.334892 ] [ 0.431584 0.931584 0.834892 ] [ 0.068416 0.568416 0.334892 ] [ 0.931584 0.568416 0.165108 ] [ 0.568416 0.931584 0.665108 ] [ 0.068416 0.568416 0.665108 ] [ 0.431584 0.931584 0.165108 ] [ 0.431584 0.068416 0.334892 ] [ 0.068416 0.431584 0.834892 ] [ 0.931584 0.431584 0.334892 ] [ 0.568416 0.068416 0.834892 ] [ 0.431584 0.068416 0.665108 ] [ 0.068416 0.431584 0.165108 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Al" "Al" "Al" "Al" "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" 15.21953126 "source-unit" "angstrom" } "c" { "source-value" 12.67156968 "source-unit" "angstrom" } }