{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.52054 0.185465 ] [ 0.75 0.47946 0.814535 ] [ 0.75 0.02054 0.314535 ] [ 0.25 0.97946 0.685465 ] [ 0.999917 0.360993 0.494543 ] [ 0.499917 0.639007 0.505457 ] [ 0.000083 0.860993 0.005457 ] [ 0.500083 0.139007 0.994543 ] [ 0.000083 0.639007 0.505457 ] [ 0.500083 0.360993 0.494543 ] [ 0.999917 0.139007 0.994543 ] [ 0.499917 0.860993 0.005457 ] [ 0.25 0.231221 0.361376 ] [ 0.75 0.768779 0.638624 ] [ 0.75 0.731221 0.138624 ] [ 0.25 0.268779 0.861376 ] [ 0.25 0.490567 0.632457 ] [ 0.75 0.509433 0.367543 ] [ 0.75 0.990567 0.867543 ] [ 0.25 0.009433 0.132457 ] [ 0.25 0.810524 0.402438 ] [ 0.75 0.189476 0.597562 ] [ 0.75 0.310524 0.097562 ] [ 0.25 0.689476 0.902438 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.42468981 "source-unit" "angstrom" } "b" { "source-value" 9.19887215 "source-unit" "angstrom" } "c" { "source-value" 12.16043282 "source-unit" "angstrom" } }