{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.033387 0.09278 0.25 ] [ 0.533387 0.40722 0.75 ] [ 0.466613 0.59278 0.25 ] [ 0.966613 0.90722 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.816615 0.190566 0.56411 ] [ 0.316615 0.309434 0.43589 ] [ 0.683385 0.690566 0.93589 ] [ 0.183385 0.809434 0.06411 ] [ 0.183385 0.809434 0.43589 ] [ 0.683385 0.690566 0.56411 ] [ 0.316615 0.309434 0.06411 ] [ 0.816615 0.190566 0.93589 ] [ 0.625417 0.965508 0.25 ] [ 0.125417 0.534492 0.75 ] [ 0.874583 0.465508 0.25 ] [ 0.374583 0.034492 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Zr" "Zr" "Zr" "Zr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.5876998 "source-unit" "angstrom" } "b" { "source-value" 7.08233364 "source-unit" "angstrom" } "c" { "source-value" 9.66205382 "source-unit" "angstrom" } }