{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Im3" } "basis-atom-coordinates" { "source-value" [ [ 0.653793 0 0.313467 ] [ 0.346207 0 0.686533 ] [ 0.846207 0.5 0.813467 ] [ 0.153793 0.5 0.186533 ] [ 0.313467 0.653793 0 ] [ 0.686533 0.346207 0 ] [ 0.813467 0.846207 0.5 ] [ 0.186533 0.153793 0.5 ] [ 0 0.313467 0.653793 ] [ 0 0.686533 0.346207 ] [ 0.5 0.813467 0.846207 ] [ 0.5 0.186533 0.153793 ] [ 0 0.330774 0 ] [ 0 0.669226 0 ] [ 0 0 0.330774 ] [ 0 0 0.669226 ] [ 0.330774 0 0 ] [ 0.669226 0 0 ] [ 0 0 0 ] [ 0.153793 0.5 0.813467 ] [ 0.846207 0.5 0.186533 ] [ 0.346207 0 0.313467 ] [ 0.653793 0 0.686533 ] [ 0.813467 0.153793 0.5 ] [ 0.186533 0.846207 0.5 ] [ 0.313467 0.346207 0 ] [ 0.686533 0.653793 0 ] [ 0.5 0.813467 0.153793 ] [ 0.5 0.186533 0.846207 ] [ 0 0.313467 0.346207 ] [ 0 0.686533 0.653793 ] [ 0.5 0.830774 0.5 ] [ 0.5 0.169226 0.5 ] [ 0.5 0.5 0.830774 ] [ 0.5 0.5 0.169226 ] [ 0.830774 0.5 0.5 ] [ 0.169226 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.842082 0.157918 0.157918 ] [ 0.157918 0.157918 0.842082 ] [ 0.157918 0.842082 0.157918 ] [ 0.842082 0.842082 0.842082 ] [ 0.157918 0.842082 0.842082 ] [ 0.842082 0.842082 0.157918 ] [ 0.842082 0.157918 0.842082 ] [ 0.157918 0.157918 0.157918 ] [ 0.342082 0.657918 0.657918 ] [ 0.657918 0.657918 0.342082 ] [ 0.657918 0.342082 0.657918 ] [ 0.342082 0.342082 0.342082 ] [ 0.657918 0.342082 0.342082 ] [ 0.342082 0.342082 0.657918 ] [ 0.342082 0.657918 0.342082 ] [ 0.657918 0.657918 0.657918 ] [ 0.829948 0.310645 0.111946 ] [ 0.170052 0.310645 0.888054 ] [ 0.170052 0.689355 0.111946 ] [ 0.829948 0.689355 0.888054 ] [ 0.111946 0.829948 0.310645 ] [ 0.888054 0.170052 0.310645 ] [ 0.111946 0.170052 0.689355 ] [ 0.888054 0.829948 0.689355 ] [ 0.310645 0.111946 0.829948 ] [ 0.310645 0.888054 0.170052 ] [ 0.689355 0.111946 0.170052 ] [ 0.689355 0.888054 0.829948 ] [ 0.170052 0.689355 0.888054 ] [ 0.829948 0.689355 0.111946 ] [ 0.829948 0.310645 0.888054 ] [ 0.170052 0.310645 0.111946 ] [ 0.888054 0.170052 0.689355 ] [ 0.111946 0.829948 0.689355 ] [ 0.888054 0.829948 0.310645 ] [ 0.111946 0.170052 0.310645 ] [ 0.689355 0.888054 0.170052 ] [ 0.689355 0.111946 0.829948 ] [ 0.310645 0.888054 0.829948 ] [ 0.310645 0.111946 0.170052 ] [ 0.819174 0 0.39664 ] [ 0.180826 0 0.60336 ] [ 0.680826 0.5 0.89664 ] [ 0.319174 0.5 0.10336 ] [ 0.39664 0.819174 0 ] [ 0.60336 0.180826 0 ] [ 0.89664 0.680826 0.5 ] [ 0.10336 0.319174 0.5 ] [ 0 0.39664 0.819174 ] [ 0 0.60336 0.180826 ] [ 0.5 0.89664 0.680826 ] [ 0.5 0.10336 0.319174 ] [ 0.889939 0 0.172535 ] [ 0.110061 0 0.827465 ] [ 0.110061 0 0.172535 ] [ 0.889939 0 0.827465 ] [ 0.172535 0.889939 0 ] [ 0.827465 0.110061 0 ] [ 0.172535 0.110061 0 ] [ 0.827465 0.889939 0 ] [ 0 0.172535 0.889939 ] [ 0 0.827465 0.110061 ] [ 0 0.172535 0.110061 ] [ 0 0.827465 0.889939 ] [ 0 0.114349 0.5 ] [ 0.5 0.385651 0 ] [ 0.5 0 0.114349 ] [ 0 0.5 0.385651 ] [ 0.114349 0.5 0 ] [ 0.385651 0 0.5 ] [ 0.329948 0.810645 0.611946 ] [ 0.670052 0.810645 0.388054 ] [ 0.670052 0.189355 0.611946 ] [ 0.329948 0.189355 0.388054 ] [ 0.611946 0.329948 0.810645 ] [ 0.388054 0.670052 0.810645 ] [ 0.611946 0.670052 0.189355 ] [ 0.388054 0.329948 0.189355 ] [ 0.810645 0.611946 0.329948 ] [ 0.810645 0.388054 0.670052 ] [ 0.189355 0.611946 0.670052 ] [ 0.189355 0.388054 0.329948 ] [ 0.670052 0.189355 0.388054 ] [ 0.329948 0.189355 0.611946 ] [ 0.329948 0.810645 0.388054 ] [ 0.670052 0.810645 0.611946 ] [ 0.388054 0.670052 0.189355 ] [ 0.611946 0.329948 0.189355 ] [ 0.388054 0.329948 0.810645 ] [ 0.611946 0.670052 0.810645 ] [ 0.189355 0.388054 0.670052 ] [ 0.189355 0.611946 0.329948 ] [ 0.810645 0.388054 0.329948 ] [ 0.810645 0.611946 0.670052 ] [ 0.319174 0.5 0.89664 ] [ 0.680826 0.5 0.10336 ] [ 0.180826 0 0.39664 ] [ 0.819174 0 0.60336 ] [ 0.89664 0.319174 0.5 ] [ 0.10336 0.680826 0.5 ] [ 0.39664 0.180826 0 ] [ 0.60336 0.819174 0 ] [ 0.5 0.89664 0.319174 ] [ 0.5 0.10336 0.680826 ] [ 0 0.39664 0.180826 ] [ 0 0.60336 0.819174 ] [ 0.389939 0.5 0.672535 ] [ 0.610061 0.5 0.327465 ] [ 0.610061 0.5 0.672535 ] [ 0.389939 0.5 0.327465 ] [ 0.672535 0.389939 0.5 ] [ 0.327465 0.610061 0.5 ] [ 0.672535 0.610061 0.5 ] [ 0.327465 0.389939 0.5 ] [ 0.5 0.672535 0.389939 ] [ 0.5 0.327465 0.610061 ] [ 0.5 0.672535 0.610061 ] [ 0.5 0.327465 0.389939 ] [ 0.5 0.614349 0 ] [ 0 0.885651 0.5 ] [ 0 0.5 0.614349 ] [ 0.5 0 0.885651 ] [ 0.614349 0 0.5 ] [ 0.885651 0.5 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.19286696 "source-unit" "angstrom" } }