{ "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" [ [ 0.5 0 0.75 ] [ 0 0.5 0.25 ] [ 0.821748 0.065758 0.910295 ] [ 0.178252 0.934242 0.910295 ] [ 0.934242 0.821748 0.089705 ] [ 0.065758 0.178252 0.089705 ] [ 0.321748 0.565758 0.410295 ] [ 0.678252 0.434242 0.410295 ] [ 0.434242 0.321748 0.589705 ] [ 0.565758 0.678252 0.589705 ] [ 0.436259 0.334385 0.083319 ] [ 0.563741 0.665615 0.083319 ] [ 0.665615 0.436259 0.916681 ] [ 0.334385 0.563741 0.916681 ] [ 0.595194 0.302064 0.021173 ] [ 0.404806 0.697936 0.021173 ] [ 0.697936 0.595194 0.978827 ] [ 0.302064 0.404806 0.978827 ] [ 0.596287 0.41631 0.118454 ] [ 0.403713 0.58369 0.118454 ] [ 0.58369 0.596287 0.881546 ] [ 0.41631 0.403713 0.881546 ] [ 0.046563 0.385313 0.872495 ] [ 0.953437 0.614687 0.872495 ] [ 0.614687 0.046563 0.127505 ] [ 0.385313 0.953437 0.127505 ] [ 0.140643 0.327673 0.77391 ] [ 0.859357 0.672327 0.77391 ] [ 0.672327 0.140643 0.22609 ] [ 0.327673 0.859357 0.22609 ] [ 0.185607 0.488966 0.826587 ] [ 0.814393 0.511034 0.826587 ] [ 0.511034 0.185607 0.173413 ] [ 0.488966 0.814393 0.173413 ] [ 0.936259 0.834385 0.583319 ] [ 0.063741 0.165615 0.583319 ] [ 0.165615 0.936259 0.416681 ] [ 0.834385 0.063741 0.416681 ] [ 0.095194 0.802064 0.521173 ] [ 0.904806 0.197936 0.521173 ] [ 0.197936 0.095194 0.478827 ] [ 0.802064 0.904806 0.478827 ] [ 0.096287 0.91631 0.618454 ] [ 0.903713 0.08369 0.618454 ] [ 0.08369 0.096287 0.381546 ] [ 0.91631 0.903713 0.381546 ] [ 0.546563 0.885313 0.372495 ] [ 0.453437 0.114687 0.372495 ] [ 0.114687 0.546563 0.627505 ] [ 0.885313 0.453437 0.627505 ] [ 0.640643 0.827673 0.27391 ] [ 0.359357 0.172327 0.27391 ] [ 0.172327 0.640643 0.72609 ] [ 0.827673 0.359357 0.72609 ] [ 0.685607 0.988966 0.326587 ] [ 0.314393 0.011034 0.326587 ] [ 0.011034 0.685607 0.673413 ] [ 0.988966 0.314393 0.673413 ] [ 0.535116 0.378454 0.060381 ] [ 0.464884 0.621546 0.060381 ] [ 0.621546 0.535116 0.939619 ] [ 0.378454 0.464884 0.939619 ] [ 0.100172 0.419385 0.810303 ] [ 0.899828 0.580615 0.810303 ] [ 0.580615 0.100172 0.189697 ] [ 0.419385 0.899828 0.189697 ] [ 0.035116 0.878454 0.560381 ] [ 0.964884 0.121546 0.560381 ] [ 0.121546 0.035116 0.439619 ] [ 0.878454 0.964884 0.439619 ] [ 0.600172 0.919385 0.310303 ] [ 0.399828 0.080615 0.310303 ] [ 0.080615 0.600172 0.689697 ] [ 0.919385 0.399828 0.689697 ] [ 0.886042 0.249229 0.000235 ] [ 0.113958 0.750771 0.000235 ] [ 0.750771 0.886042 0.999765 ] [ 0.249229 0.113958 0.999765 ] [ 0 0 0.817515 ] [ 0 0 0.182485 ] [ 0.646529 0.147583 0.828494 ] [ 0.353471 0.852417 0.828494 ] [ 0.852417 0.646529 0.171506 ] [ 0.147583 0.353471 0.171506 ] [ 0.386042 0.749229 0.500235 ] [ 0.613958 0.250771 0.500235 ] [ 0.250771 0.386042 0.499765 ] [ 0.749229 0.613958 0.499765 ] [ 0.5 0.5 0.317515 ] [ 0.5 0.5 0.682485 ] [ 0.146529 0.647583 0.328494 ] [ 0.853471 0.352417 0.328494 ] [ 0.352417 0.146529 0.671506 ] [ 0.647583 0.853471 0.671506 ] [ 0.5 0.5 0 ] [ 0 0.5 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Fe" "Fe" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.58143513 "source-unit" "angstrom" } "c" { "source-value" 14.62464384 "source-unit" "angstrom" } }