{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.280716 0.074571 0.108267 ] [ 0.925429 0.280716 0.891733 ] [ 0.074571 0.719284 0.891733 ] [ 0.719284 0.925429 0.108267 ] [ 0.780716 0.574571 0.608267 ] [ 0.425429 0.780716 0.391733 ] [ 0.574571 0.219284 0.391733 ] [ 0.219284 0.425429 0.608267 ] [ 0.157449 0.117943 0.309475 ] [ 0.882057 0.157449 0.690525 ] [ 0.117943 0.842551 0.690525 ] [ 0.842551 0.882057 0.309475 ] [ 0.657449 0.617943 0.809475 ] [ 0.382057 0.657449 0.190525 ] [ 0.617943 0.342551 0.190525 ] [ 0.342551 0.382057 0.809475 ] [ 0.047787 0.637084 0.018818 ] [ 0.362916 0.047787 0.981182 ] [ 0.637084 0.952213 0.981182 ] [ 0.952213 0.362916 0.018818 ] [ 0.547787 0.137084 0.518818 ] [ 0.862916 0.547787 0.481182 ] [ 0.137084 0.452213 0.481182 ] [ 0.452213 0.862916 0.518818 ] ] } "species" { "source-value" [ "Mn" "Mn" "Hg" "Hg" "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.5860710525 "source-unit" "angstrom" } "c" { "source-value" 4.89397151804 "source-unit" "angstrom" } }