{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.167989 0.820849 ] [ 0.239891 0.171668 0.546999 ] [ 0.760109 0.328332 0.046999 ] [ 0.760109 0.671668 0.953001 ] [ 0.760109 0.171668 0.546999 ] [ 0.760109 0.828332 0.453001 ] [ 0.239891 0.671668 0.953001 ] [ 0.239891 0.328332 0.046999 ] [ 0 0.332011 0.320849 ] [ 0 0.667989 0.679151 ] [ 0 0.832011 0.179151 ] [ 0.239891 0.828332 0.453001 ] [ 0.247703 0.084745 0.253086 ] [ 0.247703 0.584745 0.246914 ] [ 0.247703 0.415255 0.753086 ] [ 0.752297 0.084745 0.253086 ] [ 0.752297 0.915255 0.746914 ] [ 0.752297 0.415255 0.753086 ] [ 0.752297 0.584745 0.246914 ] [ 0.247703 0.915255 0.746914 ] [ 0.243638 0 0 ] [ 0.756362 0.5 0.5 ] [ 0.756362 0 0 ] [ 0.243638 0.5 0.5 ] [ 0.5 0.037491 0.375982 ] [ 0 0.461732 0.879392 ] [ 0 0.538268 0.120608 ] [ 0 0.961732 0.620608 ] [ 0 0.038268 0.379392 ] [ 0 0.370141 0.603859 ] [ 0 0.629859 0.396141 ] [ 0 0.870141 0.896141 ] [ 0.5 0.374914 0.597434 ] [ 0.5 0.625086 0.402566 ] [ 0.5 0.874914 0.902566 ] [ 0.5 0.125086 0.097434 ] [ 0.5 0.462509 0.875982 ] [ 0.5 0.537491 0.124018 ] [ 0.5 0.962509 0.624018 ] [ 0 0.129859 0.103859 ] [ 0.346042 0.332204 0.317503 ] [ 0.653958 0.832204 0.182497 ] [ 0.346042 0.832204 0.182497 ] [ 0.653958 0.167796 0.817503 ] [ 0.653958 0.667796 0.682497 ] [ 0.653958 0.332204 0.317503 ] [ 0.346042 0.167796 0.817503 ] [ 0.346042 0.667796 0.682497 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.71938296 "source-unit" "angstrom" } "b" { "source-value" 8.65931157 "source-unit" "angstrom" } "c" { "source-value" 9.48169786 "source-unit" "angstrom" } }