{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.623008 0.876992 0.695566 ] [ 0.123008 0.623008 0.304434 ] [ 0.376992 0.123008 0.695566 ] [ 0.876992 0.376992 0.304434 ] [ 0.098358 0.401642 0.23776 ] [ 0.820665 0.899598 0.754891 ] [ 0.179335 0.100402 0.754891 ] [ 0.401642 0.901642 0.76224 ] [ 0.901642 0.598358 0.23776 ] [ 0.600402 0.679335 0.754891 ] [ 0.399598 0.320665 0.754891 ] [ 0.899598 0.179335 0.245109 ] [ 0.598358 0.098358 0.76224 ] [ 0.679335 0.399598 0.245109 ] [ 0.320665 0.600402 0.245109 ] [ 0.100402 0.820665 0.245109 ] [ 0.114818 0.614818 0.752347 ] [ 0.614818 0.885182 0.247653 ] [ 0.385182 0.114818 0.247653 ] [ 0.885182 0.385182 0.752347 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 11.50113489 "source-unit" "angstrom" } "c" { "source-value" 4.00107222 "source-unit" "angstrom" } }