{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.26028 0.614572 ] [ 0 0.73972 0.385428 ] [ 0 0.76028 0.885428 ] [ 0 0.23972 0.114572 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.499275 0.782077 ] [ 0.5 0.500725 0.217923 ] [ 0.5 0.999275 0.717923 ] [ 0.5 0.000725 0.282077 ] [ 0 0.273348 0.360259 ] [ 0 0.226652 0.860259 ] [ 0 0.773348 0.139741 ] [ 0 0.726652 0.639741 ] [ 0 0.125046 0.358938 ] [ 0.5 0.883639 0.422434 ] [ 0.5 0.616361 0.922434 ] [ 0.5 0.383639 0.077566 ] [ 0 0.374954 0.858938 ] [ 0 0.625046 0.141062 ] [ 0 0.874954 0.641062 ] [ 0.5 0.116361 0.577566 ] [ 0 0.1516 0.762816 ] [ 0 0.3484 0.262816 ] [ 0 0.6516 0.737184 ] [ 0 0.8484 0.237184 ] [ 0 0.150786 0.957595 ] [ 0 0.849214 0.042405 ] [ 0.5 0.392605 0.643303 ] [ 0 0.349214 0.457595 ] [ 0.5 0.107395 0.143303 ] [ 0.5 0.892605 0.856697 ] [ 0.5 0.607395 0.356697 ] [ 0 0.650786 0.542405 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "B" "B" "B" "B" "O" "O" "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" 3.03659513 "source-unit" "angstrom" } "b" { "source-value" 9.32560812 "source-unit" "angstrom" } "c" { "source-value" 12.35701046 "source-unit" "angstrom" } }