{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.010641 0.042036 0.268619 ] [ 0.486953 0.571682 0.273867 ] [ 0.513047 0.428318 0.726133 ] [ 0.989359 0.957964 0.731381 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.083243 0.515028 0.757042 ] [ 0.215639 0.780516 0.048278 ] [ 0.177114 0.785542 0.461126 ] [ 0.276707 0.288685 0.049956 ] [ 0.283213 0.323043 0.45613 ] [ 0.407133 0.020947 0.773817 ] [ 0.592867 0.979053 0.226183 ] [ 0.716787 0.676957 0.54387 ] [ 0.723293 0.711315 0.950044 ] [ 0.822886 0.214458 0.538874 ] [ 0.784361 0.219484 0.951722 ] [ 0.916757 0.484972 0.242958 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "Ti" "Ti" "Ti" "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" 5.57554869 "source-unit" "angstrom" } "b" { "source-value" 5.71209943 "source-unit" "angstrom" } "c" { "source-value" 7.97116604 "source-unit" "angstrom" } "alpha" { "source-value" 91.22957349 "source-unit" "degree" } "beta" { "source-value" 90.69269794 "source-unit" "degree" } "gamma" { "source-value" 90.51634379 "source-unit" "degree" } }