{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.608484 0.918637 ] [ 0.25 0.391516 0.081363 ] [ 0.75 0.108484 0.581363 ] [ 0.25 0.891516 0.418637 ] [ 0.434598 0.925701 0.810926 ] [ 0.065402 0.925701 0.810926 ] [ 0.934598 0.074299 0.189074 ] [ 0.565402 0.074299 0.189074 ] [ 0.565402 0.574299 0.310926 ] [ 0.934598 0.574299 0.310926 ] [ 0.434598 0.425701 0.689074 ] [ 0.065402 0.425701 0.689074 ] [ 0.913997 0.225755 0.909704 ] [ 0.086003 0.274245 0.409704 ] [ 0.413997 0.774245 0.090296 ] [ 0.913997 0.725755 0.590296 ] [ 0.413997 0.274245 0.409704 ] [ 0.586003 0.725755 0.590296 ] [ 0.086003 0.774245 0.090296 ] [ 0.586003 0.225755 0.909704 ] [ 0.75 0.785741 0.618639 ] [ 0.25 0.714259 0.118639 ] [ 0.971223 0.648237 0.148156 ] [ 0.956396 0.215739 0.067043 ] [ 0.063715 0.929146 0.165073 ] [ 0.971223 0.148237 0.351844 ] [ 0.75 0.501526 0.310087 ] [ 0.028777 0.351763 0.851844 ] [ 0.471223 0.351763 0.851844 ] [ 0.936285 0.070854 0.834927 ] [ 0.028777 0.851763 0.648156 ] [ 0.543604 0.215739 0.067043 ] [ 0.25 0.214259 0.381361 ] [ 0.456396 0.284261 0.567043 ] [ 0.063715 0.429146 0.334927 ] [ 0.436285 0.929146 0.165073 ] [ 0.528777 0.148237 0.351844 ] [ 0.563715 0.570854 0.665073 ] [ 0.75 0.285741 0.881361 ] [ 0.043604 0.284261 0.567043 ] [ 0.563715 0.070854 0.834927 ] [ 0.75 0.001526 0.189913 ] [ 0.936285 0.570854 0.665073 ] [ 0.456396 0.784261 0.932957 ] [ 0.25 0.998474 0.810087 ] [ 0.043604 0.784261 0.932957 ] [ 0.436285 0.429146 0.334927 ] [ 0.956396 0.715739 0.432957 ] [ 0.471223 0.851763 0.648156 ] [ 0.528777 0.648237 0.148156 ] [ 0.25 0.498474 0.689913 ] [ 0.543604 0.715739 0.432957 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "B" "B" "B" "B" "B" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.27354496 "source-unit" "angstrom" } "b" { "source-value" 8.31845273 "source-unit" "angstrom" } "c" { "source-value" 9.16686932 "source-unit" "angstrom" } }