{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.025976 0.389775 0.059068 ] [ 0.974024 0.889775 0.940932 ] [ 0.974024 0.610225 0.940932 ] [ 0.025976 0.110225 0.059068 ] [ 0.398139 0.25 0.474053 ] [ 0.601861 0.75 0.525947 ] [ 0.169246 0.47416 0.853128 ] [ 0.830754 0.97416 0.146872 ] [ 0.830754 0.52584 0.146872 ] [ 0.169246 0.02584 0.853128 ] [ 0.273951 0.531778 0.123698 ] [ 0.726049 0.031778 0.876302 ] [ 0.726049 0.468222 0.876302 ] [ 0.273951 0.968222 0.123698 ] [ 0.41975 0.25 0.74744 ] [ 0.58025 0.75 0.25256 ] [ 0.944369 0.25 0.825558 ] [ 0.055631 0.75 0.174442 ] [ 0.843048 0.25 0.141006 ] [ 0.156952 0.75 0.858994 ] [ 0.278416 0.25 0.125236 ] [ 0.721584 0.75 0.874764 ] [ 0.15508 0.383065 0.38599 ] [ 0.84492 0.883065 0.61401 ] [ 0.84492 0.616935 0.61401 ] [ 0.15508 0.116935 0.38599 ] [ 0.589552 0.381308 0.458855 ] [ 0.410448 0.881308 0.541145 ] [ 0.410448 0.618692 0.541145 ] [ 0.589552 0.118692 0.458855 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.23083754036 "source-unit" "angstrom" } "b" { "source-value" 12.79333033 "source-unit" "angstrom" } "c" { "source-value" 8.59084256158 "source-unit" "angstrom" } "beta" { "source-value" 109.295275537 "source-unit" "degree" } }