{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.165221 0.75 0.813813 ] [ 0.834779 0.25 0.186187 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.431967 0.360271 0.384463 ] [ 0.433249 0.137613 0.817822 ] [ 0.431967 0.139729 0.384463 ] [ 0.566751 0.862387 0.182178 ] [ 0.568033 0.860271 0.615537 ] [ 0.433249 0.362387 0.817822 ] [ 0.566751 0.637613 0.182178 ] [ 0.568033 0.639729 0.615537 ] [ 0.794052 0.932071 0.157599 ] [ 0.724905 0.132586 0.378215 ] [ 0.73193 0.118786 0.954482 ] [ 0.596973 0.876941 0.405744 ] [ 0.212123 0.065292 0.256388 ] [ 0.305987 0.25 0.31278 ] [ 0.403027 0.123059 0.594256 ] [ 0.694013 0.75 0.68722 ] [ 0.275095 0.632586 0.621785 ] [ 0.37032 0.25 0.862806 ] [ 0.62968 0.75 0.137194 ] [ 0.403027 0.376941 0.594256 ] [ 0.26807 0.881214 0.045518 ] [ 0.794052 0.567929 0.157599 ] [ 0.787877 0.934708 0.743612 ] [ 0.205948 0.067929 0.842401 ] [ 0.212123 0.434708 0.256388 ] [ 0.73193 0.381214 0.954482 ] [ 0.724905 0.367414 0.378215 ] [ 0.596973 0.623059 0.405744 ] [ 0.275095 0.867414 0.621785 ] [ 0.787877 0.565292 0.743612 ] [ 0.26807 0.618786 0.045518 ] [ 0.205948 0.432071 0.842401 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Zr" "Zr" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "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" 5.38893743222 "source-unit" "angstrom" } "b" { "source-value" 13.8428537 "source-unit" "angstrom" } "c" { "source-value" 7.50350502983 "source-unit" "angstrom" } "beta" { "source-value" 108.888186296 "source-unit" "degree" } }