{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.999168 ] [ 0 0 0.764371 ] [ 0.765247 0.234753 0.000502 ] [ 0.234753 0.234753 0.000502 ] [ 0.765247 0.765247 0.000502 ] [ 0.5 0.5 0.940299 ] [ 0.234753 0.765247 0.000502 ] [ 0 0 0.227342 ] [ 0.5 0.5 0.499168 ] [ 0.5 0.5 0.264371 ] [ 0.265247 0.734753 0.500502 ] [ 0.734753 0.734753 0.500502 ] [ 0.265247 0.265247 0.500502 ] [ 0 0 0.440299 ] [ 0.734753 0.265247 0.500502 ] [ 0.5 0.5 0.727342 ] [ 0.610388 0.874695 0.868326 ] [ 0.389612 0.874695 0.868326 ] [ 0.5 0.765379 0.756591 ] [ 0.2349 0.5 0.24268 ] [ 0.610388 0.125305 0.868326 ] [ 0.389612 0.125305 0.868326 ] [ 0.125645 0.389542 0.131867 ] [ 0.5 0.234621 0.756591 ] [ 0.125645 0.610458 0.131867 ] [ 0.7651 0.5 0.24268 ] [ 0.874355 0.389542 0.131867 ] [ 0.5 0.2349 0.24268 ] [ 0.610458 0.125645 0.131867 ] [ 0.874355 0.610458 0.131867 ] [ 0.389542 0.125645 0.131867 ] [ 0.5 0.7651 0.24268 ] [ 0.874695 0.389612 0.868326 ] [ 0.874695 0.610388 0.868326 ] [ 0.610458 0.874355 0.131867 ] [ 0.389542 0.874355 0.131867 ] [ 0.765379 0.5 0.756591 ] [ 0 0.386619 0.00003 ] [ 0.191076 0.191076 0.806638 ] [ 0.125305 0.389612 0.868326 ] [ 0 0.613381 0.00003 ] [ 0.806604 0.806604 0.192097 ] [ 0.234621 0.5 0.756591 ] [ 0.125305 0.610388 0.868326 ] [ 0.808924 0.191076 0.806638 ] [ 0.191076 0.808924 0.806638 ] [ 0.806604 0.193396 0.192097 ] [ 0.193396 0.806604 0.192097 ] [ 0.808924 0.808924 0.806638 ] [ 0.613381 0 0.00003 ] [ 0.193396 0.193396 0.192097 ] [ 0.386619 0 0.00003 ] [ 0.110388 0.374695 0.368326 ] [ 0.889612 0.374695 0.368326 ] [ 0 0.265379 0.256591 ] [ 0.7349 0 0.74268 ] [ 0.110388 0.625305 0.368326 ] [ 0.889612 0.625305 0.368326 ] [ 0.625645 0.889542 0.631867 ] [ 0 0.734621 0.256591 ] [ 0.625645 0.110458 0.631867 ] [ 0.2651 0 0.74268 ] [ 0.374355 0.889542 0.631867 ] [ 0 0.7349 0.74268 ] [ 0.110458 0.625645 0.631867 ] [ 0.374355 0.110458 0.631867 ] [ 0.889542 0.625645 0.631867 ] [ 0 0.2651 0.74268 ] [ 0.374695 0.889612 0.368326 ] [ 0.374695 0.110388 0.368326 ] [ 0.110458 0.374355 0.631867 ] [ 0.889542 0.374355 0.631867 ] [ 0.265379 0 0.256591 ] [ 0.5 0.886619 0.50003 ] [ 0.691076 0.691076 0.306638 ] [ 0.625305 0.889612 0.368326 ] [ 0.5 0.113381 0.50003 ] [ 0.306604 0.306604 0.692097 ] [ 0.734621 0 0.256591 ] [ 0.625305 0.110388 0.368326 ] [ 0.308924 0.691076 0.306638 ] [ 0.691076 0.308924 0.306638 ] [ 0.306604 0.693396 0.692097 ] [ 0.693396 0.306604 0.692097 ] [ 0.308924 0.308924 0.306638 ] [ 0.113381 0.5 0.50003 ] [ 0.693396 0.693396 0.692097 ] [ 0.886619 0.5 0.50003 ] [ 0.781664 0 0.890999 ] [ 0.218336 0 0.890999 ] [ 0 0.218188 0.108251 ] [ 0 0.5 0.249525 ] [ 0.657769 0.342231 0.157935 ] [ 0 0.781812 0.108251 ] [ 0.814638 0.5 0.000506 ] [ 0.657769 0.657769 0.157935 ] [ 0.342231 0.342231 0.157935 ] [ 0.5 0.185362 0.000506 ] [ 0.342231 0.657769 0.157935 ] [ 0.657924 0.342076 0.841149 ] [ 0.185362 0.5 0.000506 ] [ 0.342076 0.342076 0.841149 ] [ 0.657924 0.657924 0.841149 ] [ 0.5 0.814638 0.000506 ] [ 0 0.218336 0.890999 ] [ 0.342076 0.657924 0.841149 ] [ 0 0.781664 0.890999 ] [ 0.781812 0 0.108251 ] [ 0 0.5 0.749525 ] [ 0.218188 0 0.108251 ] [ 0.281664 0.5 0.390999 ] [ 0.718336 0.5 0.390999 ] [ 0.5 0.718188 0.608251 ] [ 0.5 0 0.749525 ] [ 0.157769 0.842231 0.657935 ] [ 0.5 0.281812 0.608251 ] [ 0.314638 0 0.500506 ] [ 0.157769 0.157769 0.657935 ] [ 0.842231 0.842231 0.657935 ] [ 0 0.685362 0.500506 ] [ 0.842231 0.157769 0.657935 ] [ 0.157924 0.842076 0.341149 ] [ 0.685362 0 0.500506 ] [ 0.842076 0.842076 0.341149 ] [ 0.157924 0.157924 0.341149 ] [ 0 0.314638 0.500506 ] [ 0.5 0.718336 0.390999 ] [ 0.842076 0.157924 0.341149 ] [ 0.5 0.281664 0.390999 ] [ 0.281812 0.5 0.608251 ] [ 0.5 0 0.249525 ] [ 0.718188 0.5 0.608251 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.3942874124 "source-unit" "angstrom" } "c" { "source-value" 18.9814109315 "source-unit" "angstrom" } }