{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.975135 0.246623 ] [ 0.5 0.024865 0.753377 ] [ 0 0.475135 0.253377 ] [ 0 0.524865 0.746623 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0.21836 0.248059 ] [ 0.5 0.71836 0.251941 ] [ 0.5 0.28164 0.748059 ] [ 0 0.78164 0.751941 ] [ 0 0.719528 0.403225 ] [ 0.5 0.231475 0.396442 ] [ 0 0.280472 0.596775 ] [ 0 0.268525 0.896442 ] [ 0.5 0.768525 0.603558 ] [ 0.5 0.5 0.5 ] [ 0 0.731475 0.103558 ] [ 0.5 0.219528 0.096775 ] [ 0.5 0.780472 0.903225 ] [ 0 0 0 ] [ 0 0.799638 0.265916 ] [ 0.5 0.123393 0.946693 ] [ 0.5 0.299638 0.234084 ] [ 0.5 0.876607 0.053307 ] [ 0 0.662552 0.963202 ] [ 0.5 0.405715 0.639676 ] [ 0 0.200362 0.734084 ] [ 0 0.337448 0.036798 ] [ 0 0.905715 0.860324 ] [ 0.5 0.162552 0.536798 ] [ 0 0.118052 0.351327 ] [ 0 0.881948 0.648673 ] [ 0 0.376607 0.446693 ] [ 0.5 0.837448 0.463202 ] [ 0 0.094285 0.139676 ] [ 0.5 0.618052 0.148673 ] [ 0 0.623393 0.553307 ] [ 0.5 0.700362 0.765916 ] [ 0.5 0.381948 0.851327 ] [ 0.5 0.594285 0.360324 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 4.05785128 "source-unit" "angstrom" } "b" { "source-value" 14.40469181 "source-unit" "angstrom" } "c" { "source-value" 17.88724591 "source-unit" "angstrom" } }