{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "B" "B" "B" "B" ] } "short-name" { "source-value" "orthorhombic" } "basis-atom-coordinates" { "source-value" [ [ 0.1230000000 0.1770000000 0.2500000000 ] [ 0.8770000000 0.8230000000 0.7500000000 ] [ 0.6230000000 0.3230000000 0.7500000000 ] [ 0.3770000000 0.6770000000 0.2500000000 ] [ 0.6030000000 0.2900000000E-01 0.2500000000 ] [ 0.3970000000 0.9710000000 0.7500000000 ] [ 0.1030000000 0.4710000000 0.7500000000 ] [ 0.8970000000 0.5290000000 0.2500000000 ] ] } "space-group" { "source-value" "Pbnm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "4c" "4c" ] } "wyckoff-coordinates" { "source-value" [ [ 0.123 0.177 0.25 ] [ 0.603 0.029 0.25 ] ] } "wyckoff-species" { "source-value" [ "Ti" "B" ] } "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" 4.56 } "b" { "source-unit" "angstrom" "source-value" 6.12 } "c" { "source-unit" "angstrom" "source-value" 3.06 } }