{ "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" [ [ 0.373305 0.541527 0.341668 ] [ 0.126695 0.041527 0.658332 ] [ 0.626695 0.458473 0.341668 ] [ 0.873305 0.958473 0.658332 ] [ 0.541527 0.626695 0.658332 ] [ 0.958473 0.126695 0.341668 ] [ 0.458473 0.373305 0.658332 ] [ 0.041527 0.873305 0.341668 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0.890816 ] [ 0.5 0 0.109184 ] [ 0.644723 0.855277 0.877557 ] [ 0.855277 0.355277 0.122443 ] [ 0.355277 0.144723 0.877557 ] [ 0.144723 0.644723 0.122443 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "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" 6.48478887 "source-unit" "angstrom" } "c" { "source-value" 3.78620429 "source-unit" "angstrom" } }