{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0.046119 0.220089 0.990397 ] [ 0.220089 0.953881 0.009603 ] [ 0.779911 0.046119 0.009603 ] [ 0.953881 0.779911 0.990397 ] [ 0.546119 0.720089 0.490397 ] [ 0.720089 0.453881 0.509603 ] [ 0.279911 0.546119 0.509603 ] [ 0.453881 0.279911 0.490397 ] [ 0.040536 0.204493 0.270254 ] [ 0.959464 0.795507 0.270254 ] [ 0.795507 0.040536 0.729746 ] [ 0.204493 0.959464 0.729746 ] [ 0.300533 0.199223 0.483288 ] [ 0.199223 0.699467 0.516712 ] [ 0.800777 0.300533 0.516712 ] [ 0.699467 0.800777 0.483288 ] [ 0.358011 0.058808 0.020712 ] [ 0.058808 0.641989 0.979288 ] [ 0.941192 0.358011 0.979288 ] [ 0.641989 0.941192 0.020712 ] [ 0.960413 0.813223 0.714437 ] [ 0.813223 0.039587 0.285563 ] [ 0.186777 0.960413 0.285563 ] [ 0.039587 0.186777 0.714437 ] [ 0.540536 0.704493 0.770254 ] [ 0.459464 0.295507 0.770254 ] [ 0.295507 0.540536 0.229746 ] [ 0.704493 0.459464 0.229746 ] [ 0.800533 0.699223 0.983288 ] [ 0.699223 0.199467 0.016712 ] [ 0.300777 0.800533 0.016712 ] [ 0.199467 0.300777 0.983288 ] [ 0.858011 0.558808 0.520712 ] [ 0.558808 0.141989 0.479288 ] [ 0.441192 0.858011 0.479288 ] [ 0.141989 0.441192 0.520712 ] [ 0.460413 0.313223 0.214437 ] [ 0.313223 0.539587 0.785563 ] [ 0.686777 0.460413 0.785563 ] [ 0.539587 0.686777 0.214437 ] [ 0.878453 0.920865 0.001315 ] [ 0.121547 0.079135 0.001315 ] [ 0.079135 0.878453 0.998685 ] [ 0.920865 0.121547 0.998685 ] [ 0.378453 0.420865 0.501315 ] [ 0.621547 0.579135 0.501315 ] [ 0.579135 0.378453 0.498685 ] [ 0.420865 0.621547 0.498685 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.4462959792 "source-unit" "angstrom" } "c" { "source-value" 8.30129478956 "source-unit" "angstrom" } }