{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.625 0 0.25 ] [ 0 0.25 0.625 ] [ 0 0.75 0.875 ] [ 0.75 0.875 0 ] [ 0.25 0.625 0 ] [ 0.875 0 0.75 ] [ 0.375 0 0.75 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0.25 0.125 0 ] [ 0.75 0.375 0 ] [ 0.125 0 0.25 ] [ 0.125 0.5 0.75 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.375 ] [ 0.25 0.375 0.5 ] [ 0.75 0.125 0.5 ] [ 0.375 0.5 0.25 ] [ 0.875 0.5 0.25 ] [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.625 ] [ 0.75 0.625 0.5 ] [ 0.25 0.875 0.5 ] [ 0.625 0.5 0.75 ] [ 0.875 0 0.25 ] [ 0.125 0 0.75 ] [ 0.75 0.875 0.5 ] [ 0.5 0.75 0.875 ] [ 0.75 0.125 0 ] [ 0 0.75 0.125 ] [ 0.125 0.5 0.25 ] [ 0.5 0.25 0.125 ] [ 0 0.25 0.875 ] [ 0.25 0.875 0 ] [ 0.25 0.125 0.5 ] [ 0.875 0.5 0.75 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0.375 0.5 0.75 ] [ 0.625 0.5 0.25 ] [ 0.25 0.375 0 ] [ 0 0.25 0.375 ] [ 0.25 0.625 0.5 ] [ 0.5 0.25 0.625 ] [ 0.625 0 0.75 ] [ 0 0.75 0.625 ] [ 0.5 0.75 0.375 ] [ 0.75 0.375 0.5 ] [ 0.75 0.625 0 ] [ 0.375 0 0.25 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0.5 0.5 ] [ 0.222948 0.599636 0.194673 ] [ 0.099636 0.305327 0.777052 ] [ 0.194673 0.777052 0.900364 ] [ 0.722948 0.900364 0.805327 ] [ 0.027052 0.055327 0.650364 ] [ 0.900364 0.805327 0.722948 ] [ 0.972948 0.444673 0.650364 ] [ 0.805327 0.722948 0.900364 ] [ 0.472948 0.055327 0.349636 ] [ 0.944673 0.849636 0.027052 ] [ 0.849636 0.027052 0.944673 ] [ 0.650364 0.027052 0.055327 ] [ 0.444673 0.650364 0.972948 ] [ 0.349636 0.472948 0.055327 ] [ 0.055327 0.650364 0.027052 ] [ 0.650364 0.972948 0.444673 ] [ 0.055327 0.349636 0.472948 ] [ 0.777052 0.099636 0.305327 ] [ 0.777052 0.900364 0.194673 ] [ 0.527052 0.944673 0.650364 ] [ 0.900364 0.194673 0.777052 ] [ 0.194673 0.222948 0.599636 ] [ 0.305327 0.777052 0.099636 ] [ 0.027052 0.944673 0.849636 ] [ 0.777052 0.400364 0.805327 ] [ 0.900364 0.694673 0.222948 ] [ 0.805327 0.222948 0.099636 ] [ 0.277052 0.099636 0.194673 ] [ 0.972948 0.944673 0.349636 ] [ 0.099636 0.194673 0.277052 ] [ 0.027052 0.555327 0.349636 ] [ 0.194673 0.277052 0.099636 ] [ 0.972948 0.055327 0.150364 ] [ 0.694673 0.222948 0.900364 ] [ 0.805327 0.777052 0.400364 ] [ 0.400364 0.805327 0.777052 ] [ 0.099636 0.805327 0.222948 ] [ 0.222948 0.099636 0.805327 ] [ 0.222948 0.900364 0.694673 ] [ 0.944673 0.650364 0.527052 ] [ 0.349636 0.027052 0.555327 ] [ 0.944673 0.349636 0.972948 ] [ 0.650364 0.527052 0.944673 ] [ 0.555327 0.349636 0.027052 ] [ 0.349636 0.972948 0.944673 ] [ 0.150364 0.972948 0.055327 ] [ 0.055327 0.150364 0.972948 ] [ 0.599636 0.194673 0.222948 ] [ 0.722948 0.099636 0.694673 ] [ 0.599636 0.805327 0.277052 ] [ 0.694673 0.277052 0.400364 ] [ 0.222948 0.400364 0.305327 ] [ 0.527052 0.555327 0.150364 ] [ 0.400364 0.305327 0.222948 ] [ 0.472948 0.944673 0.150364 ] [ 0.305327 0.222948 0.400364 ] [ 0.972948 0.555327 0.849636 ] [ 0.444673 0.349636 0.527052 ] [ 0.349636 0.527052 0.444673 ] [ 0.150364 0.527052 0.555327 ] [ 0.944673 0.150364 0.472948 ] [ 0.849636 0.972948 0.555327 ] [ 0.555327 0.150364 0.527052 ] [ 0.150364 0.472948 0.944673 ] [ 0.555327 0.849636 0.972948 ] [ 0.277052 0.599636 0.805327 ] [ 0.277052 0.400364 0.694673 ] [ 0.027052 0.444673 0.150364 ] [ 0.400364 0.694673 0.277052 ] [ 0.694673 0.722948 0.099636 ] [ 0.805327 0.277052 0.599636 ] [ 0.527052 0.444673 0.349636 ] [ 0.277052 0.900364 0.305327 ] [ 0.400364 0.194673 0.722948 ] [ 0.305327 0.722948 0.599636 ] [ 0.777052 0.599636 0.694673 ] [ 0.472948 0.444673 0.849636 ] [ 0.599636 0.694673 0.777052 ] [ 0.527052 0.055327 0.849636 ] [ 0.694673 0.777052 0.599636 ] [ 0.472948 0.555327 0.650364 ] [ 0.194673 0.722948 0.400364 ] [ 0.305327 0.277052 0.900364 ] [ 0.900364 0.305327 0.277052 ] [ 0.599636 0.305327 0.722948 ] [ 0.722948 0.599636 0.305327 ] [ 0.722948 0.400364 0.194673 ] [ 0.444673 0.150364 0.027052 ] [ 0.849636 0.527052 0.055327 ] [ 0.444673 0.849636 0.472948 ] [ 0.150364 0.027052 0.444673 ] [ 0.055327 0.849636 0.527052 ] [ 0.849636 0.472948 0.444673 ] [ 0.650364 0.472948 0.555327 ] [ 0.555327 0.650364 0.472948 ] [ 0.099636 0.694673 0.722948 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "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" "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" 12.4311078919 "source-unit" "angstrom" } }