{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.199682 ] [ 0 0 0.300318 ] [ 0 0 0.699682 ] [ 0.5 0.5 0.800318 ] [ 0 0 0.099598 ] [ 0.5 0 0.100357 ] [ 0.5 0.5 0.099988 ] [ 0 0.5 0.100357 ] [ 0.756831 0.756831 0.150571 ] [ 0.243169 0.756831 0.150571 ] [ 0.243169 0.243169 0.150571 ] [ 0.756831 0.243169 0.150571 ] [ 0 0.5 0.200114 ] [ 0.5 0 0.200114 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0.299886 ] [ 0 0.5 0.299886 ] [ 0.743169 0.743169 0.349429 ] [ 0.256831 0.256831 0.349429 ] [ 0.743169 0.256831 0.349429 ] [ 0.256831 0.743169 0.349429 ] [ 0.5 0 0.899643 ] [ 0 0 0.900402 ] [ 0.5 0.5 0.900012 ] [ 0 0.5 0.899643 ] [ 0.250176 0.749824 0.949918 ] [ 0.749824 0.749824 0.949918 ] [ 0.749824 0.250176 0.949918 ] [ 0.250176 0.250176 0.949918 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0.250176 0.250176 0.050082 ] [ 0.749824 0.749824 0.050082 ] [ 0.250176 0.749824 0.050082 ] [ 0.749824 0.250176 0.050082 ] [ 0.5 0.5 0.599598 ] [ 0 0.5 0.600357 ] [ 0 0 0.599988 ] [ 0.5 0 0.600357 ] [ 0.256831 0.256831 0.650571 ] [ 0.743169 0.256831 0.650571 ] [ 0.743169 0.743169 0.650571 ] [ 0.256831 0.743169 0.650571 ] [ 0.5 0 0.700114 ] [ 0 0.5 0.700114 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.75 ] [ 0 0.5 0.799886 ] [ 0.5 0 0.799886 ] [ 0.243169 0.243169 0.849429 ] [ 0.756831 0.756831 0.849429 ] [ 0.243169 0.756831 0.849429 ] [ 0.756831 0.243169 0.849429 ] [ 0 0.5 0.399643 ] [ 0.5 0.5 0.400402 ] [ 0 0 0.400012 ] [ 0.5 0 0.399643 ] [ 0.750176 0.249824 0.449918 ] [ 0.249824 0.249824 0.449918 ] [ 0.249824 0.750176 0.449918 ] [ 0.750176 0.750176 0.449918 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.750176 0.750176 0.550082 ] [ 0.249824 0.249824 0.550082 ] [ 0.750176 0.249824 0.550082 ] [ 0.249824 0.750176 0.550082 ] [ 0.252241 0.252241 0.100242 ] [ 0.747759 0.252241 0.100242 ] [ 0.747759 0.747759 0.100242 ] [ 0.252241 0.747759 0.100242 ] [ 0 0 0.147319 ] [ 0 0.5 0.15069 ] [ 0.5 0 0.15069 ] [ 0.5 0.5 0.152531 ] [ 0.271609 0.728391 0.200182 ] [ 0.728391 0.271609 0.200182 ] [ 0.271609 0.271609 0.200182 ] [ 0.728391 0.728391 0.200182 ] [ 0.5 0.5 0.245322 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0.254678 ] [ 0.771609 0.228391 0.299818 ] [ 0.228391 0.228391 0.299818 ] [ 0.228391 0.771609 0.299818 ] [ 0.771609 0.771609 0.299818 ] [ 0 0 0.347469 ] [ 0.5 0 0.34931 ] [ 0 0.5 0.34931 ] [ 0 0 0.852681 ] [ 0.747759 0.747759 0.899758 ] [ 0.252241 0.747759 0.899758 ] [ 0.252241 0.252241 0.899758 ] [ 0.747759 0.252241 0.899758 ] [ 0 0 0.949922 ] [ 0 0.5 0.949791 ] [ 0.5 0 0.949791 ] [ 0.5 0.5 0.950003 ] [ 0.750161 0.249839 0 ] [ 0.249839 0.249839 0 ] [ 0.750161 0.750161 0 ] [ 0.249839 0.750161 0 ] [ 0.5 0.5 0.049997 ] [ 0 0.5 0.050209 ] [ 0.5 0 0.050209 ] [ 0 0 0.050078 ] [ 0.752241 0.752241 0.600242 ] [ 0.247759 0.752241 0.600242 ] [ 0.247759 0.247759 0.600242 ] [ 0.752241 0.247759 0.600242 ] [ 0.5 0.5 0.647319 ] [ 0.5 0 0.65069 ] [ 0 0.5 0.65069 ] [ 0 0 0.652531 ] [ 0.771609 0.228391 0.700182 ] [ 0.228391 0.771609 0.700182 ] [ 0.771609 0.771609 0.700182 ] [ 0.228391 0.228391 0.700182 ] [ 0 0 0.745322 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.754678 ] [ 0.271609 0.728391 0.799818 ] [ 0.728391 0.728391 0.799818 ] [ 0.728391 0.271609 0.799818 ] [ 0.271609 0.271609 0.799818 ] [ 0.5 0.5 0.847469 ] [ 0 0.5 0.84931 ] [ 0.5 0 0.84931 ] [ 0.5 0.5 0.352681 ] [ 0.247759 0.247759 0.399758 ] [ 0.752241 0.247759 0.399758 ] [ 0.752241 0.752241 0.399758 ] [ 0.247759 0.752241 0.399758 ] [ 0.5 0.5 0.449922 ] [ 0.5 0 0.449791 ] [ 0 0.5 0.449791 ] [ 0 0 0.450003 ] [ 0.250161 0.749839 0.5 ] [ 0.749839 0.749839 0.5 ] [ 0.250161 0.250161 0.5 ] [ 0.749839 0.250161 0.5 ] [ 0 0 0.549997 ] [ 0.5 0 0.550209 ] [ 0 0.5 0.550209 ] [ 0.5 0.5 0.550078 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.95305851 "source-unit" "angstrom" } "c" { "source-value" 41.9558086 "source-unit" "angstrom" } }