{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.375254 0.75 ] [ 0.25 0.124746 0.25 ] [ 0.25 0.624746 0.25 ] [ 0.75 0.875254 0.75 ] [ 0.506936 0.107815 0.559176 ] [ 0.006936 0.392185 0.440824 ] [ 0.993064 0.107815 0.940824 ] [ 0.493064 0.392185 0.059176 ] [ 0.493064 0.892185 0.440824 ] [ 0.993064 0.607815 0.559176 ] [ 0.006936 0.892185 0.059176 ] [ 0.506936 0.607815 0.940824 ] [ 0.281454 0.000847 0.560095 ] [ 0.781454 0.499153 0.439905 ] [ 0.218546 0.000847 0.939905 ] [ 0.718546 0.499153 0.060095 ] [ 0.718546 0.999153 0.439905 ] [ 0.218546 0.500847 0.560095 ] [ 0.781454 0.999153 0.060095 ] [ 0.281454 0.500847 0.939905 ] [ 0.395424 0.056554 0.666621 ] [ 0.895424 0.443446 0.333379 ] [ 0.104576 0.056554 0.833379 ] [ 0.604576 0.443446 0.166621 ] [ 0.604576 0.943446 0.333379 ] [ 0.104576 0.556554 0.666621 ] [ 0.895424 0.943446 0.166621 ] [ 0.395424 0.556554 0.833379 ] [ 0.22898 0.253453 0.559161 ] [ 0.72898 0.246547 0.440839 ] [ 0.27102 0.253453 0.940839 ] [ 0.77102 0.246547 0.059161 ] [ 0.77102 0.746547 0.440839 ] [ 0.27102 0.753453 0.559161 ] [ 0.72898 0.746547 0.059161 ] [ 0.22898 0.753453 0.940839 ] [ 0.00644 0.144431 0.557489 ] [ 0.50644 0.355569 0.442511 ] [ 0.49356 0.144431 0.942511 ] [ 0.99356 0.355569 0.057489 ] [ 0.99356 0.855569 0.442511 ] [ 0.49356 0.644431 0.557489 ] [ 0.50644 0.855569 0.057489 ] [ 0.00644 0.644431 0.942511 ] [ 0.116585 0.197884 0.665519 ] [ 0.616585 0.302116 0.334481 ] [ 0.383415 0.197884 0.834481 ] [ 0.883415 0.302116 0.165519 ] [ 0.883415 0.802116 0.334481 ] [ 0.383415 0.697884 0.665519 ] [ 0.616585 0.802116 0.165519 ] [ 0.116585 0.697884 0.834481 ] [ 0.347552 0.079776 0.595391 ] [ 0.847552 0.420224 0.404609 ] [ 0.152448 0.079776 0.904609 ] [ 0.652448 0.420224 0.095391 ] [ 0.652448 0.920224 0.404609 ] [ 0.152448 0.579776 0.595391 ] [ 0.847552 0.920224 0.095391 ] [ 0.347552 0.579776 0.904609 ] [ 0.165663 0.174222 0.594687 ] [ 0.665663 0.325778 0.405313 ] [ 0.334337 0.174222 0.905313 ] [ 0.834337 0.325778 0.094687 ] [ 0.834337 0.825778 0.405313 ] [ 0.334337 0.674222 0.594687 ] [ 0.665663 0.825778 0.094687 ] [ 0.165663 0.674222 0.905313 ] [ 0.768336 0.122054 0.500215 ] [ 0.268336 0.377946 0.499785 ] [ 0.731664 0.122054 0.999785 ] [ 0.231664 0.377946 0.000215 ] [ 0.231664 0.877946 0.499785 ] [ 0.731664 0.622054 0.500215 ] [ 0.268336 0.877946 0.000215 ] [ 0.768336 0.622054 0.999785 ] [ 0.510401 0.253692 0.730886 ] [ 0.010401 0.246308 0.269114 ] [ 0.989599 0.253692 0.769114 ] [ 0.489599 0.246308 0.230886 ] [ 0.489599 0.746308 0.269114 ] [ 0.989599 0.753692 0.730886 ] [ 0.010401 0.746308 0.230886 ] [ 0.510401 0.753692 0.769114 ] [ 0.511415 0.497441 0.730614 ] [ 0.011415 0.002559 0.269386 ] [ 0.988585 0.497441 0.769386 ] [ 0.488585 0.002559 0.230614 ] [ 0.488585 0.502559 0.269386 ] [ 0.988585 0.997441 0.730614 ] [ 0.011415 0.502559 0.230614 ] [ 0.511415 0.997441 0.769386 ] [ 0.822657 0.374394 0.616986 ] [ 0.322657 0.125606 0.383014 ] [ 0.677343 0.374394 0.883014 ] [ 0.177343 0.125606 0.116986 ] [ 0.177343 0.625606 0.383014 ] [ 0.677343 0.874394 0.616986 ] [ 0.322657 0.625606 0.116986 ] [ 0.822657 0.874394 0.883014 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.51983718 "source-unit" "angstrom" } "b" { "source-value" 11.04133926 "source-unit" "angstrom" } "c" { "source-value" 13.81351195 "source-unit" "angstrom" } }