{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.25835 0.040151 0.166294 ] [ 0.75835 0.459849 0.833706 ] [ 0.74165 0.540151 0.333706 ] [ 0.24165 0.959849 0.666294 ] [ 0.262574 0.896027 0.404503 ] [ 0.762574 0.603973 0.595497 ] [ 0.737426 0.396027 0.095497 ] [ 0.237426 0.103973 0.904503 ] [ 0.775404 0.781176 0.19955 ] [ 0.275404 0.718824 0.80045 ] [ 0.224596 0.281176 0.30045 ] [ 0.724596 0.218824 0.69955 ] [ 0.729124 0.132309 0.470918 ] [ 0.229124 0.367691 0.529082 ] [ 0.270876 0.632309 0.029082 ] [ 0.770876 0.867691 0.970918 ] [ 0.752145 0.975102 0.525385 ] [ 0.252145 0.524898 0.474615 ] [ 0.247855 0.475102 0.974615 ] [ 0.747855 0.024898 0.025385 ] [ 0.691545 0.788324 0.691852 ] [ 0.191545 0.711676 0.308148 ] [ 0.308455 0.288324 0.808148 ] [ 0.808455 0.211676 0.191852 ] [ 0.279512 0.181165 0.591963 ] [ 0.779512 0.318835 0.408037 ] [ 0.720488 0.681165 0.908037 ] [ 0.220488 0.818835 0.091963 ] [ 0.212845 0.236808 0.058677 ] [ 0.712845 0.263192 0.941323 ] [ 0.787155 0.736808 0.441323 ] [ 0.287155 0.763192 0.558677 ] [ 0.238192 0.897306 0.868394 ] [ 0.738192 0.602694 0.131606 ] [ 0.761808 0.397306 0.631606 ] [ 0.261808 0.102694 0.368394 ] [ 0.739089 0.067042 0.767027 ] [ 0.239089 0.432958 0.232973 ] [ 0.260911 0.567042 0.732973 ] [ 0.760911 0.932958 0.267027 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.61707245 "source-unit" "angstrom" } "b" { "source-value" 17.35766688 "source-unit" "angstrom" } "c" { "source-value" 18.35850183 "source-unit" "angstrom" } }