{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" ] } "basis-atom-coordinates" { "source-value" [ [ 0.4400000000E-01 0.2500000000 0.8370000000 ] [ 0.9560000000 0.7500000000 0.1630000000 ] [ 0.4560000000 0.7500000000 0.3370000000 ] [ 0.5440000000 0.2500000000 0.6630000000 ] [ 0.1810000000 0.6300000000E-01 0.3370000000 ] [ 0.8190000000 0.9370000000 0.6630000000 ] [ 0.3190000000 0.9370000000 0.8370000000 ] [ 0.6810000000 0.6300000000E-01 0.1630000000 ] [ 0.6810000000 0.4370000000 0.1630000000 ] [ 0.3190000000 0.5630000000 0.8370000000 ] [ 0.8190000000 0.5630000000 0.6630000000 ] [ 0.1810000000 0.4370000000 0.3370000000 ] [ 0.8810000000 0.2500000000 0.4310000000 ] [ 0.1190000000 0.7500000000 0.5690000000 ] [ 0.6190000000 0.7500000000 0.9310000000 ] [ 0.3810000000 0.2500000000 0.6900000000E-01 ] ] } "space-group" { "source-value" "Pnma" } "wyckoff-multiplicity-and-letter" { "source-value" [ "2c" "8d" "2c" ] } "wyckoff-coordinates" { "source-value" [ [ 0.044 0.25 0.837 ] [ 0.181 0.063 0.337 ] [ 0.881 0.25 0.431 ] ] } "wyckoff-species" { "source-value" [ "Fe" "Fe" "C" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "nm" "source-value" 0.50787 } "b" { "source-unit" "nm" "source-value" 0.67297 } "c" { "source-unit" "nm" "source-value" 0.45144 } }