{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.120613 0.005092 0.690468 ] [ 0.379387 0.494908 0.190468 ] [ 0.879387 0.505092 0.309532 ] [ 0.620613 0.994908 0.809532 ] [ 0.879387 0.994908 0.309532 ] [ 0.620613 0.505092 0.809532 ] [ 0.120613 0.494908 0.690468 ] [ 0.379387 0.005092 0.190468 ] [ 0.110539 0.75 0.969216 ] [ 0.389461 0.75 0.469216 ] [ 0.889461 0.25 0.030784 ] [ 0.610539 0.25 0.530784 ] [ 0.894401 0.75 0.801455 ] [ 0.605599 0.75 0.301455 ] [ 0.105599 0.25 0.198545 ] [ 0.394401 0.25 0.698545 ] [ 0.097475 0.75 0.189729 ] [ 0.402525 0.75 0.689729 ] [ 0.902525 0.25 0.810271 ] [ 0.597475 0.25 0.310271 ] [ 0.275744 0.986937 0.9363 ] [ 0.224256 0.513063 0.4363 ] [ 0.724256 0.486937 0.0637 ] [ 0.775744 0.013063 0.5637 ] [ 0.724256 0.013063 0.0637 ] [ 0.775744 0.486937 0.5637 ] [ 0.275744 0.513063 0.9363 ] [ 0.224256 0.986937 0.4363 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "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" 7.33776369 "source-unit" "angstrom" } "b" { "source-value" 8.68569285 "source-unit" "angstrom" } "c" { "source-value" 10.97715246 "source-unit" "angstrom" } }