{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.07401 0.07401 0.675629 ] [ 0.92599 0.92599 0.675629 ] [ 0.07401 0.92599 0.324371 ] [ 0.388731 0.998536 0.82025 ] [ 0.501464 0.111269 0.32025 ] [ 0.998536 0.611269 0.17975 ] [ 0.888731 0.501464 0.67975 ] [ 0.998536 0.388731 0.82025 ] [ 0.111269 0.501464 0.32025 ] [ 0.611269 0.998536 0.17975 ] [ 0.501464 0.888731 0.67975 ] [ 0.92599 0.07401 0.324371 ] [ 0.57401 0.57401 0.175629 ] [ 0.42599 0.42599 0.175629 ] [ 0.57401 0.42599 0.824371 ] [ 0.888731 0.498536 0.32025 ] [ 0.001464 0.611269 0.82025 ] [ 0.498536 0.111269 0.67975 ] [ 0.388731 0.001464 0.17975 ] [ 0.498536 0.888731 0.32025 ] [ 0.611269 0.001464 0.82025 ] [ 0.111269 0.498536 0.67975 ] [ 0.001464 0.388731 0.17975 ] [ 0.42599 0.57401 0.824371 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.761873 0.761873 0.002274 ] [ 0.761873 0.238127 0.997726 ] [ 0.238127 0.761873 0.997726 ] [ 0.238127 0.238127 0.002274 ] [ 0.261873 0.261873 0.502274 ] [ 0.261873 0.738127 0.497726 ] [ 0.738127 0.261873 0.497726 ] [ 0.738127 0.738127 0.502274 ] [ 0 0 0.256991 ] [ 0 0 0.743009 ] [ 0.5 0.5 0.756991 ] [ 0.5 0.5 0.243009 ] ] } "species" { "source-value" [ "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "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" 7.52111779 "source-unit" "angstrom" } "c" { "source-value" 8.64094424 "source-unit" "angstrom" } }