{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.90412 0.338795 ] [ 0.5 0.09588 0.838795 ] [ 0.5 0.924079 0.156608 ] [ 0.5 0.075921 0.656608 ] [ 0 0.836794 0.610508 ] [ 0 0.163206 0.110508 ] [ 0 0.837289 0.890884 ] [ 0 0.162711 0.390884 ] [ 0 0.40412 0.338795 ] [ 0 0.59588 0.838795 ] [ 0 0.424079 0.156608 ] [ 0 0.575921 0.656608 ] [ 0.5 0.336794 0.610508 ] [ 0.5 0.663206 0.110508 ] [ 0.5 0.337289 0.890884 ] [ 0.5 0.662711 0.390884 ] [ 0.5 0.997175 0.499746 ] [ 0.5 0.002825 0.999746 ] [ 0 0.920338 0.753587 ] [ 0 0.079662 0.253587 ] [ 0 0.497175 0.499746 ] [ 0 0.502825 0.999746 ] [ 0.5 0.420338 0.753587 ] [ 0.5 0.579662 0.253587 ] [ 0 0.782455 0.231488 ] [ 0 0.217545 0.731488 ] [ 0 0.840284 0.462105 ] [ 0 0.159716 0.962105 ] [ 0 0.845965 0.044347 ] [ 0 0.154035 0.544347 ] [ 0.5 0.282455 0.231488 ] [ 0.5 0.717545 0.731488 ] [ 0.5 0.340284 0.462105 ] [ 0.5 0.659716 0.962105 ] [ 0.5 0.345965 0.044347 ] [ 0.5 0.654035 0.544347 ] [ 0.5 0.076636 0.322133 ] [ 0.5 0.923364 0.822133 ] [ 0.5 0.090238 0.183167 ] [ 0.5 0.909762 0.683167 ] [ 0.5 0.152515 0.489988 ] [ 0.5 0.847485 0.989988 ] [ 0.5 0.155235 0.018592 ] [ 0.5 0.844765 0.518591 ] [ 0 0.766867 0.76699 ] [ 0 0.233133 0.26699 ] [ 0 0.788783 0.378179 ] [ 0 0.211217 0.878179 ] [ 0 0.792434 0.131415 ] [ 0 0.207566 0.631415 ] [ 0 0.926029 0.247033 ] [ 0 0.073971 0.747033 ] [ 0 0.983093 0.432232 ] [ 0 0.016907 0.932232 ] [ 0 0.012014 0.571755 ] [ 0 0.987986 0.071755 ] [ 0 0.576636 0.322133 ] [ 0 0.423364 0.822133 ] [ 0 0.590238 0.183167 ] [ 0 0.409762 0.683167 ] [ 0 0.652515 0.489988 ] [ 0 0.347485 0.989988 ] [ 0 0.655235 0.018592 ] [ 0 0.344765 0.518591 ] [ 0.5 0.266867 0.76699 ] [ 0.5 0.733133 0.26699 ] [ 0.5 0.288783 0.378179 ] [ 0.5 0.711217 0.878179 ] [ 0.5 0.292434 0.131415 ] [ 0.5 0.707566 0.631415 ] [ 0.5 0.426029 0.247033 ] [ 0.5 0.573971 0.747033 ] [ 0.5 0.483093 0.432232 ] [ 0.5 0.516907 0.932232 ] [ 0.5 0.512014 0.571755 ] [ 0.5 0.487986 0.071755 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.22133312 "source-unit" "angstrom" } "b" { "source-value" 18.31479134 "source-unit" "angstrom" } "c" { "source-value" 27.02728917 "source-unit" "angstrom" } }