{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0.5 0.52925 ] [ 0 0.5 0.97075 ] [ 0 0 0.72075 ] [ 0.5 0.5 0.77925 ] [ 0.5 0 0.02925 ] [ 0.5 0 0.47075 ] [ 0.5 0.5 0.22075 ] [ 0 0 0.27925 ] [ 0.338464 0.03704 0.954452 ] [ 0.661536 0.96296 0.954452 ] [ 0.53704 0.338464 0.704452 ] [ 0.46296 0.838464 0.545548 ] [ 0.53704 0.161536 0.545548 ] [ 0.838464 0.96296 0.795548 ] [ 0.466099 0.651677 0.864992 ] [ 0.151677 0.033901 0.635008 ] [ 0.848323 0.966099 0.635008 ] [ 0.033901 0.651677 0.885008 ] [ 0.966099 0.348323 0.885008 ] [ 0.533901 0.348323 0.864992 ] [ 0.151677 0.466099 0.614992 ] [ 0.848323 0.533901 0.614992 ] [ 0.73043 0.553574 0.781868 ] [ 0.053574 0.76957 0.718132 ] [ 0.946426 0.23043 0.718132 ] [ 0.76957 0.553574 0.968132 ] [ 0.23043 0.446426 0.968132 ] [ 0.26957 0.446426 0.781868 ] [ 0.053574 0.73043 0.531868 ] [ 0.946426 0.26957 0.531868 ] [ 0.46296 0.661536 0.704452 ] [ 0.161536 0.03704 0.795548 ] [ 0.838464 0.53704 0.454452 ] [ 0.161536 0.46296 0.454452 ] [ 0.03704 0.838464 0.204452 ] [ 0.96296 0.338464 0.045548 ] [ 0.03704 0.661536 0.045548 ] [ 0.338464 0.46296 0.295548 ] [ 0.966099 0.151677 0.364992 ] [ 0.651677 0.533901 0.135008 ] [ 0.348323 0.466099 0.135008 ] [ 0.533901 0.151677 0.385008 ] [ 0.466099 0.848323 0.385008 ] [ 0.033901 0.848323 0.364992 ] [ 0.651677 0.966099 0.114992 ] [ 0.348323 0.033901 0.114992 ] [ 0.23043 0.053574 0.281868 ] [ 0.553574 0.26957 0.218132 ] [ 0.446426 0.73043 0.218132 ] [ 0.26957 0.053574 0.468132 ] [ 0.73043 0.946426 0.468132 ] [ 0.76957 0.946426 0.281868 ] [ 0.553574 0.23043 0.031868 ] [ 0.446426 0.76957 0.031868 ] [ 0.96296 0.161536 0.204452 ] [ 0.661536 0.53704 0.295548 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "As" "As" "As" "As" "As" "As" "As" "As" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 7.6881101259 "source-unit" "angstrom" } "c" { "source-value" 15.5970938891 "source-unit" "angstrom" } }