{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.285484 0.75 ] [ 0.75 0.714516 0.25 ] [ 0.75 0.747867 0.628092 ] [ 0.25 0.252133 0.371908 ] [ 0.75 0.747867 0.871908 ] [ 0.25 0.252133 0.128092 ] [ 0.75 0.195068 0.538296 ] [ 0.25 0.804932 0.461704 ] [ 0.75 0.195068 0.961704 ] [ 0.25 0.804932 0.038296 ] [ 0.75 0.663328 0.75 ] [ 0.25 0.336672 0.25 ] [ 0.75 0.436959 0.596326 ] [ 0.25 0.563041 0.403674 ] [ 0.75 0.436959 0.903674 ] [ 0.25 0.563041 0.096326 ] [ 0.75 0.042357 0.650967 ] [ 0.25 0.957643 0.349033 ] [ 0.75 0.042357 0.849033 ] [ 0.25 0.957643 0.150967 ] [ 0.25 0.152546 0.510583 ] [ 0.75 0.847454 0.489417 ] [ 0.25 0.152546 0.989417 ] [ 0.75 0.847454 0.010583 ] [ 0.25 0.740462 0.599136 ] [ 0.75 0.259538 0.400864 ] [ 0.25 0.740462 0.900864 ] [ 0.75 0.259538 0.099136 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.81953797 "source-unit" "angstrom" } "b" { "source-value" 6.39679212 "source-unit" "angstrom" } "c" { "source-value" 14.71614312 "source-unit" "angstrom" } }