{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Co" "Co" "Co" "Co" "As" "As" "As" "As" ] } "short-name" { "source-value" "orthorhombic" } "basis-atom-coordinates" { "source-value" [ [ 0.2500000000 0.000000000 0.2500000000 ] [ 0.7500000000 0.000000000 0.7500000000 ] [ 0.7500000000 0.5000000000 0.7500000000 ] [ 0.2500000000 0.5000000000 0.2500000000 ] [ 0.6000000000 0.2500000000 0.2500000000 ] [ 0.4000000000 0.7500000000 0.7500000000 ] [ 0.1000000000 0.2500000000 0.7500000000 ] [ 0.9000000000 0.7500000000 0.2500000000 ] ] } "space-group" { "source-value" "Pbnm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "4c" "4c" ] } "wyckoff-coordinates" { "source-value" [ [ 0.25 0 0.25 ] [ 0.6 0.25 0.25 ] ] } "wyckoff-species" { "source-value" [ "Co" "As" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "angstrom" "source-value" 5.869 } "b" { "source-unit" "angstrom" "source-value" 5.292 } "c" { "source-unit" "angstrom" "source-value" 3.458 } }