{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.762264 0.161873 ] [ 0.5 0.237736 0.838127 ] [ 0.5 0.237736 0.661873 ] [ 0.5 0.762264 0.338127 ] [ 0.5 0.966133 0.119651 ] [ 0.5 0.033867 0.880349 ] [ 0.5 0.033867 0.619651 ] [ 0.5 0.966133 0.380349 ] [ 0.5 0.831647 0.971259 ] [ 0.5 0.168353 0.028741 ] [ 0.5 0.168353 0.471259 ] [ 0.5 0.831647 0.528741 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.946672 0.75 ] [ 0 0.053328 0.25 ] [ 0 0.262264 0.161873 ] [ 0 0.737736 0.838127 ] [ 0 0.737736 0.661873 ] [ 0 0.262264 0.338127 ] [ 0 0.466133 0.119651 ] [ 0 0.533867 0.880349 ] [ 0 0.533867 0.619651 ] [ 0 0.466133 0.380349 ] [ 0 0.331647 0.971259 ] [ 0 0.668353 0.028741 ] [ 0 0.668353 0.471259 ] [ 0 0.331647 0.528741 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.446672 0.75 ] [ 0.5 0.553328 0.25 ] [ 0 0.098146 0.118112 ] [ 0 0.901854 0.881888 ] [ 0 0.901854 0.618112 ] [ 0 0.098146 0.381888 ] [ 0 0.157938 0.922597 ] [ 0 0.842062 0.077403 ] [ 0 0.842062 0.422597 ] [ 0 0.157938 0.577403 ] [ 0.5 0.808159 0.75 ] [ 0.5 0.191841 0.25 ] [ 0.5 0.087128 0.75 ] [ 0.5 0.912872 0.25 ] [ 0.5 0.598146 0.118112 ] [ 0.5 0.401854 0.881888 ] [ 0.5 0.401854 0.618112 ] [ 0.5 0.598146 0.381888 ] [ 0.5 0.657938 0.922597 ] [ 0.5 0.342062 0.077403 ] [ 0.5 0.342062 0.422597 ] [ 0.5 0.657938 0.577403 ] [ 0 0.308159 0.75 ] [ 0 0.691841 0.25 ] [ 0 0.587128 0.75 ] [ 0 0.412872 0.25 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.5423621 "source-unit" "angstrom" } "b" { "source-value" 14.7946467 "source-unit" "angstrom" } "c" { "source-value" 18.99304998 "source-unit" "angstrom" } }