{ "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 0 0 ] [ 0.800661 0.601727 0.601821 ] [ 0 0.5 0 ] [ 0.599068 0.198262 0.198062 ] [ 0.800703 0.099608 0.601946 ] [ 0.400932 0.801738 0.801938 ] [ 0.601775 0.701163 0.198929 ] [ 0.199339 0.398273 0.398179 ] [ 0.398225 0.298837 0.801071 ] [ 0.199297 0.900392 0.398054 ] [ 0.850053 0.324953 0.450247 ] [ 0.649719 0.924823 0.050249 ] [ 0.850164 0.825226 0.450073 ] [ 0.949955 0.774707 0.150207 ] [ 0.449859 0.524703 0.64996 ] [ 0.649732 0.425105 0.049821 ] [ 0.749691 0.374818 0.749917 ] [ 0.250193 0.125137 0.250383 ] [ 0.950001 0.275452 0.150247 ] [ 0.049999 0.724548 0.849753 ] [ 0.449805 0.0251 0.649738 ] [ 0.550195 0.9749 0.350262 ] [ 0.749807 0.874863 0.749617 ] [ 0.350268 0.574895 0.950179 ] [ 0.250309 0.625182 0.250083 ] [ 0.050045 0.225293 0.849793 ] [ 0.550141 0.475297 0.35004 ] [ 0.149836 0.174774 0.549927 ] [ 0.350281 0.075177 0.949751 ] [ 0.149947 0.675047 0.549753 ] ] } "species" { "source-value" [ "Y" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "Th" "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" 6.85660765 "source-unit" "angstrom" } "b" { "source-value" 7.91885025 "source-unit" "angstrom" } "c" { "source-value" 8.85976514 "source-unit" "angstrom" } "alpha" { "source-value" 102.87800739 "source-unit" "degree" } "beta" { "source-value" 97.4736252 "source-unit" "degree" } "gamma" { "source-value" 106.70157436 "source-unit" "degree" } }