{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.352518 0.00075 ] [ 0.25 0.852518 0.49925 ] [ 0.75 0.647482 0.99925 ] [ 0.75 0.727912 0.712641 ] [ 0.75 0.934048 0.89273 ] [ 0.25 0.065952 0.10727 ] [ 0.75 0.434048 0.60727 ] [ 0.25 0.565952 0.39273 ] [ 0.25 0.772088 0.212641 ] [ 0.75 0.227912 0.787359 ] [ 0.25 0.272088 0.287359 ] [ 0.75 0.147482 0.50075 ] [ 0.75 0.439159 0.20245 ] [ 0.25 0.560841 0.79755 ] [ 0.25 0.060841 0.70245 ] [ 0.75 0.939159 0.29755 ] [ 0.75 0.958649 0.648693 ] [ 0.25 0.041351 0.351307 ] [ 0.75 0.458649 0.851307 ] [ 0.25 0.541351 0.148693 ] [ 0.75 0.89621 0.114483 ] [ 0.25 0.10379 0.885517 ] [ 0.75 0.39621 0.385517 ] [ 0.25 0.60379 0.614483 ] [ 0.75 0.752744 0.375483 ] [ 0.25 0.247256 0.624517 ] [ 0.75 0.252744 0.124517 ] [ 0.25 0.747256 0.875483 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "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" 4.21916946 "source-unit" "angstrom" } "b" { "source-value" 12.30558642 "source-unit" "angstrom" } "c" { "source-value" 13.48547552 "source-unit" "angstrom" } }