{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.007253 0.209522 0.25 ] [ 0.007253 0.790478 0.75 ] [ 0.507253 0.709522 0.25 ] [ 0.507253 0.290478 0.75 ] [ 0.497811 0.131029 0.25 ] [ 0.497811 0.868971 0.75 ] [ 0.997811 0.631029 0.25 ] [ 0.997811 0.368971 0.75 ] [ 0.248096 0.077391 0.75 ] [ 0.751038 0.071088 0.75 ] [ 0.751038 0.928912 0.25 ] [ 0.248096 0.922609 0.25 ] [ 0.748096 0.577391 0.75 ] [ 0.251038 0.571088 0.75 ] [ 0.251038 0.428912 0.25 ] [ 0.748096 0.422609 0.25 ] [ 0.482225 0.98121 0.25 ] [ 0.318555 0.15674 0.99769 ] [ 0.318555 0.15674 0.50231 ] [ 0.482225 0.01879 0.75 ] [ 0.137884 0 0.5 ] [ 0.318555 0.84326 0.00231 ] [ 0.696062 0.144779 0.491633 ] [ 0.696062 0.144779 0.008367 ] [ 0.006158 0.133524 0.75 ] [ 0.696062 0.855221 0.508367 ] [ 0.696062 0.855221 0.991633 ] [ 0.318555 0.84326 0.49769 ] [ 0.006158 0.866476 0.25 ] [ 0.137884 0 0 ] [ 0.982225 0.48121 0.25 ] [ 0.818555 0.65674 0.99769 ] [ 0.818555 0.65674 0.50231 ] [ 0.982225 0.51879 0.75 ] [ 0.637884 0.5 0.5 ] [ 0.818555 0.34326 0.00231 ] [ 0.196062 0.644779 0.491633 ] [ 0.196062 0.644779 0.008367 ] [ 0.506158 0.633524 0.75 ] [ 0.196062 0.355221 0.508367 ] [ 0.196062 0.355221 0.991633 ] [ 0.818555 0.34326 0.49769 ] [ 0.506158 0.366476 0.25 ] [ 0.637884 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "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" 7.2975514806 "source-unit" "angstrom" } "b" { "source-value" 15.9045342274 "source-unit" "angstrom" } "c" { "source-value" 5.56078029 "source-unit" "angstrom" } }