{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mcc" } "basis-atom-coordinates" { "source-value" [ [ 0.253505 0.430728 0.111001 ] [ 0.569272 0.253505 0.111001 ] [ 0.430728 0.746495 0.111001 ] [ 0.253505 0.569272 0.388999 ] [ 0.746495 0.430728 0.388999 ] [ 0.746495 0.569272 0.111001 ] [ 0.430728 0.253505 0.388999 ] [ 0.569272 0.746495 0.388999 ] [ 0.746495 0.569272 0.888999 ] [ 0.430728 0.746495 0.888999 ] [ 0.569272 0.253505 0.888999 ] [ 0.746495 0.430728 0.611001 ] [ 0.253505 0.569272 0.611001 ] [ 0.253505 0.430728 0.888999 ] [ 0.569272 0.746495 0.611001 ] [ 0.430728 0.253505 0.611001 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.10909 0.60774 0.318238 ] [ 0.39226 0.10909 0.318238 ] [ 0.60774 0.89091 0.318238 ] [ 0.10909 0.39226 0.181762 ] [ 0.89091 0.60774 0.181762 ] [ 0.89091 0.39226 0.318238 ] [ 0.60774 0.10909 0.181762 ] [ 0.39226 0.89091 0.181762 ] [ 0.89091 0.39226 0.681762 ] [ 0.60774 0.89091 0.681762 ] [ 0.39226 0.10909 0.681762 ] [ 0.89091 0.60774 0.818238 ] [ 0.10909 0.39226 0.818238 ] [ 0.10909 0.60774 0.681762 ] [ 0.39226 0.89091 0.818238 ] [ 0.60774 0.10909 0.818238 ] [ 0.198136 0.41501 0 ] [ 0.58499 0.198136 0 ] [ 0.41501 0.801864 0 ] [ 0.198136 0.58499 0.5 ] [ 0.801864 0.41501 0.5 ] [ 0.801864 0.58499 0 ] [ 0.41501 0.198136 0.5 ] [ 0.58499 0.801864 0.5 ] [ 0.393494 0.310995 0.13213 ] [ 0.689005 0.393494 0.13213 ] [ 0.310995 0.606506 0.13213 ] [ 0.393494 0.689005 0.36787 ] [ 0.606506 0.310995 0.36787 ] [ 0.606506 0.689005 0.13213 ] [ 0.310995 0.393494 0.36787 ] [ 0.689005 0.606506 0.36787 ] [ 0.606506 0.689005 0.86787 ] [ 0.310995 0.606506 0.86787 ] [ 0.689005 0.393494 0.86787 ] [ 0.606506 0.310995 0.63213 ] [ 0.393494 0.689005 0.63213 ] [ 0.393494 0.310995 0.86787 ] [ 0.689005 0.606506 0.63213 ] [ 0.310995 0.393494 0.63213 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" 8.67909288 "source-unit" "angstrom" } "c" { "source-value" 13.95487198 "source-unit" "angstrom" } }