{ "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" [ [ 0.762623 0.918463 0.472496 ] [ 0.581537 0.262623 0.472496 ] [ 0.737377 0.581537 0.527504 ] [ 0.418463 0.737377 0.472496 ] [ 0.918463 0.237377 0.527504 ] [ 0.262623 0.418463 0.527504 ] [ 0.081537 0.762623 0.527504 ] [ 0.237377 0.081537 0.472496 ] [ 0.65148 0.082018 0.920191 ] [ 0.571654 0.657119 0.002629 ] [ 0.071654 0.157119 0.997371 ] [ 0.417982 0.15148 0.920191 ] [ 0.657119 0.428346 0.997371 ] [ 0.34852 0.917982 0.920191 ] [ 0.342881 0.571654 0.997371 ] [ 0.082018 0.34852 0.079809 ] [ 0.157119 0.928346 0.002629 ] [ 0.928346 0.842881 0.997371 ] [ 0.15148 0.582018 0.079809 ] [ 0.84852 0.417982 0.079809 ] [ 0.842881 0.071654 0.002629 ] [ 0.917982 0.65148 0.079809 ] [ 0.428346 0.342881 0.002629 ] [ 0.582018 0.84852 0.920191 ] [ 0 0.5 0.305635 ] [ 0 0.5 0.848474 ] [ 0.5 0.5 0.764108 ] [ 0.5 0 0.694365 ] [ 0.75 0.75 0 ] [ 0.5 0 0.151526 ] [ 0 0 0.764108 ] [ 0.5 0.5 0.235892 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.75 0.25 0 ] [ 0 0 0.235892 ] [ 0.912162 0.411068 0.860086 ] [ 0.258599 0.965641 0.026509 ] [ 0.03322 0.118558 0.759998 ] [ 0.675469 0.653085 0.004482 ] [ 0.684095 0.172646 0.815168 ] [ 0.153085 0.824531 0.004482 ] [ 0.120404 0.966953 0.763179 ] [ 0.175469 0.153085 0.995518 ] [ 0.741401 0.034359 0.026509 ] [ 0.466953 0.379596 0.763179 ] [ 0.827354 0.684095 0.184832 ] [ 0.118558 0.96678 0.240002 ] [ 0.465641 0.241401 0.026509 ] [ 0.53322 0.618558 0.240002 ] [ 0.478797 0.122479 0.70724 ] [ 0.911068 0.587838 0.860086 ] [ 0.978797 0.622479 0.29276 ] [ 0.96678 0.881442 0.759998 ] [ 0.965641 0.741401 0.973491 ] [ 0.881442 0.03322 0.240002 ] [ 0.088932 0.412162 0.860086 ] [ 0.033047 0.120404 0.236821 ] [ 0.618558 0.46678 0.759998 ] [ 0.758599 0.465641 0.973491 ] [ 0.966953 0.879596 0.236821 ] [ 0.122479 0.521203 0.29276 ] [ 0.377521 0.978797 0.70724 ] [ 0.815905 0.327354 0.184832 ] [ 0.034359 0.258599 0.973491 ] [ 0.846915 0.175469 0.004482 ] [ 0.412162 0.911068 0.139914 ] [ 0.879596 0.033047 0.763179 ] [ 0.411068 0.087838 0.139914 ] [ 0.087838 0.588932 0.860086 ] [ 0.533047 0.620404 0.763179 ] [ 0.241401 0.534359 0.973491 ] [ 0.672646 0.815905 0.815168 ] [ 0.653085 0.324531 0.995518 ] [ 0.324531 0.346915 0.004482 ] [ 0.184095 0.672646 0.184832 ] [ 0.534359 0.758599 0.026509 ] [ 0.46678 0.381442 0.240002 ] [ 0.622479 0.021203 0.70724 ] [ 0.587838 0.088932 0.139914 ] [ 0.381442 0.53322 0.759998 ] [ 0.021203 0.377521 0.29276 ] [ 0.588932 0.912162 0.139914 ] [ 0.172646 0.315905 0.184832 ] [ 0.327354 0.184095 0.815168 ] [ 0.379596 0.533047 0.236821 ] [ 0.346915 0.675469 0.995518 ] [ 0.521203 0.877521 0.70724 ] [ 0.620404 0.466953 0.236821 ] [ 0.877521 0.478797 0.29276 ] [ 0.824531 0.846915 0.995518 ] [ 0.315905 0.827354 0.815168 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" 16.56039614 "source-unit" "angstrom" } "c" { "source-value" 6.17352048 "source-unit" "angstrom" } }