{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.600068 ] [ 0 0 0.800754 ] [ 0 0 0.899151 ] [ 0 0 0.999287 ] [ 0 0 0.099985 ] [ 0 0 0.200009 ] [ 0 0 0.299984 ] [ 0 0 0.400034 ] [ 0 0 0.50074 ] [ 0 0 0.69997 ] [ 0.5 0.5 0.050778 ] [ 0.5 0.5 0.249984 ] [ 0.5 0.5 0.150208 ] [ 0.5 0.5 0.449297 ] [ 0.5 0.5 0.349784 ] [ 0.5 0.5 0.547369 ] [ 0.5 0.5 0.747723 ] [ 0.5 0.5 0.651781 ] [ 0.5 0.5 0.850094 ] [ 0.5 0.5 0.952903 ] [ 0 0.5 0.05048 ] [ 0 0.5 0.150112 ] [ 0 0.5 0.25 ] [ 0 0.5 0.349904 ] [ 0 0.5 0.449594 ] [ 0 0.5 0.548834 ] [ 0 0.5 0.650644 ] [ 0 0.5 0.749042 ] [ 0 0.5 0.850064 ] [ 0 0.5 0.951338 ] [ 0.5 0 0.05048 ] [ 0.5 0.5 0.000512 ] [ 0.5 0 0.150112 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.200023 ] [ 0.5 0.5 0.100174 ] [ 0.5 0 0.349904 ] [ 0.5 0 0.449594 ] [ 0.5 0.5 0.399884 ] [ 0.5 0.5 0.300003 ] [ 0.5 0 0.548834 ] [ 0.5 0.5 0.499624 ] [ 0.5 0 0.749042 ] [ 0.5 0.5 0.69984 ] [ 0.5 0 0.650644 ] [ 0.5 0 0.850064 ] [ 0.5 0 0.951338 ] [ 0.5 0.5 0.599828 ] [ 0.5 0.5 0.799847 ] [ 0.5 0.5 0.900336 ] ] } "species" { "source-value" [ "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.99204328 "source-unit" "angstrom" } "c" { "source-value" 40.86762256 "source-unit" "angstrom" } }