{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.281671 0.333333 0.583333 ] [ 0.948337 0.666667 0.916667 ] [ 0.615004 0 0.25 ] [ 0.051663 0.718329 0.583333 ] [ 0.718329 0.051663 0.916667 ] [ 0.384996 0.384996 0.25 ] [ 0.666667 0.948337 0.583333 ] [ 0.333333 0.281671 0.916667 ] [ 0 0.615004 0.25 ] [ 0.718329 0.666667 0.416667 ] [ 0.384996 0 0.75 ] [ 0.051663 0.333333 0.083333 ] [ 0.948337 0.281671 0.416667 ] [ 0.615004 0.615004 0.75 ] [ 0.281671 0.948337 0.083333 ] [ 0.333333 0.051663 0.416667 ] [ 1 0.384996 0.75 ] [ 0.666667 0.718329 0.083333 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.083333 ] [ 0.333333 0.666667 0.416667 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.583333 ] [ 0.333333 0.666667 0.916667 ] [ 0.472332 0.636603 0.545283 ] [ 0.138999 0.969936 0.878617 ] [ 0.805665 0.303269 0.21195 ] [ 0.164271 0.527668 0.545283 ] [ 0.830937 0.861001 0.878617 ] [ 0.497604 0.194335 0.21195 ] [ 0.363397 0.835729 0.545283 ] [ 0.030064 0.169063 0.878617 ] [ 0.696731 0.502396 0.21195 ] [ 0.861001 0.830937 0.621383 ] [ 0.527668 0.164271 0.954717 ] [ 0.194335 0.497604 0.28805 ] [ 0.969936 0.138999 0.621383 ] [ 0.636603 0.472332 0.954717 ] [ 0.303269 0.805665 0.28805 ] [ 0.169063 0.030064 0.621383 ] [ 0.835729 0.363397 0.954717 ] [ 0.502396 0.696731 0.28805 ] [ 0.527668 0.363397 0.454717 ] [ 0.194335 0.696731 0.78805 ] [ 0.861001 0.030064 0.121383 ] [ 0.835729 0.472332 0.454717 ] [ 0.502396 0.805665 0.78805 ] [ 0.169063 0.138999 0.121383 ] [ 0.636603 0.164271 0.454717 ] [ 0.303269 0.497604 0.78805 ] [ 0.969936 0.830937 0.121383 ] [ 0.138999 0.169063 0.378617 ] [ 0.805665 0.502396 0.71195 ] [ 0.472332 0.835729 0.045283 ] [ 0.830937 0.969936 0.378617 ] [ 0.497604 0.303269 0.71195 ] [ 0.164271 0.636603 0.045283 ] [ 0.030064 0.861001 0.378617 ] [ 0.696731 0.194335 0.71195 ] [ 0.363397 0.527668 0.045283 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 11.9373124731 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }