{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/n" } "basis-atom-coordinates" { "source-value" [ [ 0.726626 0.918608 0.001212 ] [ 0.581392 0.226626 0.001212 ] [ 0 0.5 0.331743 ] [ 0.773374 0.581392 0.998788 ] [ 0.226626 0.418608 0.998788 ] [ 0.204363 0.89615 0.344488 ] [ 0.273374 0.081392 0.001212 ] [ 0.89615 0.795637 0.655512 ] [ 0.918608 0.273374 0.998788 ] [ 0.295637 0.60385 0.655512 ] [ 0.418608 0.773374 0.001212 ] [ 0.10385 0.204363 0.655512 ] [ 0.795637 0.10385 0.344488 ] [ 0.5 0 0.668257 ] [ 0.081392 0.726626 0.998788 ] [ 0.39615 0.295637 0.344488 ] [ 0.704363 0.39615 0.655512 ] [ 0.60385 0.704363 0.344488 ] [ 0.5 0 0.314526 ] [ 0.196671 0.903307 0.700321 ] [ 0.403307 0.303329 0.700321 ] [ 0 0.5 0.685474 ] [ 0.696671 0.403307 0.299679 ] [ 0.096693 0.196671 0.299679 ] [ 0.596693 0.696671 0.700321 ] [ 0.303329 0.596693 0.299679 ] [ 0.803329 0.096693 0.700321 ] [ 0.903307 0.803329 0.299679 ] [ 0.5 0 0.932603 ] [ 0.724735 0.379095 0.910214 ] [ 0.620905 0.724735 0.089786 ] [ 0.379095 0.275265 0.089786 ] [ 0.120905 0.224735 0.910214 ] [ 0.275265 0.620905 0.910214 ] [ 0 0.5 0.067397 ] [ 0.224735 0.879095 0.089786 ] [ 0.879095 0.775265 0.910214 ] [ 0.775265 0.120905 0.089786 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 10.34106479 "source-unit" "angstrom" } "c" { "source-value" 9.3196167 "source-unit" "angstrom" } }