{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.320342 0.72194 0.25 ] [ 0.179658 0.22194 0.25 ] [ 0.679658 0.27806 0.75 ] [ 0.820342 0.77806 0.75 ] [ 0.712774 0.645514 0.568791 ] [ 0.787226 0.145514 0.931209 ] [ 0.287226 0.354486 0.068791 ] [ 0.212774 0.854486 0.431209 ] [ 0.287226 0.354486 0.431209 ] [ 0.212774 0.854486 0.068791 ] [ 0.712774 0.645514 0.931209 ] [ 0.787226 0.145514 0.568791 ] [ 0.46664 0.630223 0.41368 ] [ 0.03336 0.130223 0.08632 ] [ 0.53336 0.369777 0.91368 ] [ 0.96664 0.869777 0.58632 ] [ 0.53336 0.369777 0.58632 ] [ 0.96664 0.869777 0.91368 ] [ 0.46664 0.630223 0.08632 ] [ 0.03336 0.130223 0.41368 ] [ 0.789343 0.29747 0.25 ] [ 0.710657 0.79747 0.25 ] [ 0.210657 0.70253 0.75 ] [ 0.289343 0.20253 0.75 ] [ 0.863735 0.910191 0.25 ] [ 0.636265 0.410191 0.25 ] [ 0.136265 0.089809 0.75 ] [ 0.363735 0.589809 0.75 ] [ 0.533565 0.952538 0.176829 ] [ 0.966435 0.452538 0.323171 ] [ 0.466435 0.047462 0.676829 ] [ 0.033565 0.547462 0.823171 ] [ 0.466435 0.047462 0.823171 ] [ 0.033565 0.547462 0.676829 ] [ 0.533565 0.952538 0.323171 ] [ 0.966435 0.452538 0.176829 ] [ 0.689951 0.06153 0.175406 ] [ 0.810049 0.56153 0.324594 ] [ 0.310049 0.93847 0.675406 ] [ 0.189951 0.43847 0.824594 ] [ 0.310049 0.93847 0.824594 ] [ 0.189951 0.43847 0.675406 ] [ 0.689951 0.06153 0.324594 ] [ 0.810049 0.56153 0.175406 ] [ 0.84379 0.912745 0.09866 ] [ 0.65621 0.412745 0.40134 ] [ 0.15621 0.087255 0.59866 ] [ 0.34379 0.587255 0.90134 ] [ 0.15621 0.087255 0.90134 ] [ 0.34379 0.587255 0.59866 ] [ 0.84379 0.912745 0.40134 ] [ 0.65621 0.412745 0.09866 ] [ 0.677884 0.954868 0.053074 ] [ 0.822116 0.454868 0.446926 ] [ 0.322116 0.045132 0.553074 ] [ 0.177884 0.545132 0.946926 ] [ 0.322116 0.045132 0.946926 ] [ 0.177884 0.545132 0.553074 ] [ 0.677884 0.954868 0.446926 ] [ 0.822116 0.454868 0.053074 ] [ 0.691549 0.812774 0.093758 ] [ 0.808451 0.312774 0.406242 ] [ 0.308451 0.187226 0.593758 ] [ 0.191549 0.687226 0.906242 ] [ 0.308451 0.187226 0.906242 ] [ 0.191549 0.687226 0.593758 ] [ 0.691549 0.812774 0.406242 ] [ 0.808451 0.312774 0.093758 ] [ 0.765295 0.398982 0.25 ] [ 0.734705 0.898982 0.25 ] [ 0.234705 0.601018 0.75 ] [ 0.265295 0.101018 0.75 ] [ 0.837601 0.461032 0.177188 ] [ 0.662399 0.961032 0.322812 ] [ 0.162399 0.538968 0.677188 ] [ 0.337601 0.038968 0.822812 ] [ 0.162399 0.538968 0.822812 ] [ 0.337601 0.038968 0.677188 ] [ 0.837601 0.461032 0.322812 ] [ 0.662399 0.961032 0.177188 ] [ 0.722008 0.906353 0.10196 ] [ 0.777992 0.406353 0.39804 ] [ 0.277992 0.093647 0.60196 ] [ 0.222008 0.593647 0.89804 ] [ 0.277992 0.093647 0.89804 ] [ 0.222008 0.593647 0.60196 ] [ 0.722008 0.906353 0.39804 ] [ 0.777992 0.406353 0.10196 ] [ 0.448676 0.484979 0.414403 ] [ 0.051324 0.984979 0.085597 ] [ 0.551324 0.515021 0.914403 ] [ 0.948676 0.015021 0.585597 ] [ 0.551324 0.515021 0.585597 ] [ 0.948676 0.015021 0.914403 ] [ 0.448676 0.484979 0.085597 ] [ 0.051324 0.984979 0.414403 ] [ 0.623432 0.665027 0.454984 ] [ 0.876568 0.165027 0.045016 ] [ 0.376568 0.334973 0.954984 ] [ 0.123432 0.834973 0.545016 ] [ 0.376568 0.334973 0.545016 ] [ 0.123432 0.834973 0.954984 ] [ 0.623432 0.665027 0.045016 ] [ 0.876568 0.165027 0.454984 ] [ 0.324552 0.694469 0.45383 ] [ 0.175448 0.194469 0.04617 ] [ 0.675448 0.305531 0.95383 ] [ 0.824552 0.805531 0.54617 ] [ 0.675448 0.305531 0.54617 ] [ 0.824552 0.805531 0.95383 ] [ 0.324552 0.694469 0.04617 ] [ 0.175448 0.194469 0.45383 ] [ 0.483256 0.673479 0.32617 ] [ 0.016744 0.173479 0.17383 ] [ 0.516744 0.326521 0.82617 ] [ 0.983256 0.826521 0.67383 ] [ 0.516744 0.326521 0.67383 ] [ 0.983256 0.826521 0.82617 ] [ 0.483256 0.673479 0.17383 ] [ 0.016744 0.173479 0.32617 ] [ 0.254299 0.831701 0.171903 ] [ 0.245701 0.331701 0.328097 ] [ 0.745701 0.168299 0.671903 ] [ 0.754299 0.668299 0.828097 ] [ 0.745701 0.168299 0.828097 ] [ 0.754299 0.668299 0.671903 ] [ 0.254299 0.831701 0.328097 ] [ 0.245701 0.331701 0.171903 ] [ 0.194247 0.610213 0.25 ] [ 0.305753 0.110213 0.25 ] [ 0.805753 0.389787 0.75 ] [ 0.694247 0.889787 0.75 ] [ 0.351645 0.951183 0.038914 ] [ 0.148355 0.451183 0.461086 ] [ 0.648355 0.048817 0.538914 ] [ 0.851645 0.548817 0.961086 ] [ 0.648355 0.048817 0.961086 ] [ 0.851645 0.548817 0.538914 ] [ 0.351645 0.951183 0.461086 ] [ 0.148355 0.451183 0.038914 ] [ 0.025777 0.736185 0.092536 ] [ 0.474223 0.236185 0.407464 ] [ 0.974223 0.263815 0.592536 ] [ 0.525777 0.763815 0.907464 ] [ 0.974223 0.263815 0.907464 ] [ 0.525777 0.763815 0.592536 ] [ 0.025777 0.736185 0.407464 ] [ 0.474223 0.236185 0.092536 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "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" "N" "N" "N" "N" "N" "N" "N" "N" "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" "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" 8.49655582 "source-unit" "angstrom" } "b" { "source-value" 10.6676491 "source-unit" "angstrom" } "c" { "source-value" 16.90546001 "source-unit" "angstrom" } }