{ "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" [ [ 0.112086 0.158189 0.25309 ] [ 0.887914 0.158189 0.75309 ] [ 0.820409 0.859358 0.19786 ] [ 0.179591 0.859358 0.69786 ] [ 0.52122 0 0.239019 ] [ 0.47878 0 0.739019 ] [ 0.820409 0.140642 0.19786 ] [ 0.179591 0.140642 0.69786 ] [ 0.887914 0.841811 0.75309 ] [ 0.112086 0.841811 0.25309 ] [ 0.612086 0.658189 0.25309 ] [ 0.387914 0.658189 0.75309 ] [ 0.320409 0.359358 0.19786 ] [ 0.679591 0.359358 0.69786 ] [ 0.02122 0.5 0.239019 ] [ 0.97878 0.5 0.739019 ] [ 0.320409 0.640642 0.19786 ] [ 0.679591 0.640642 0.69786 ] [ 0.387914 0.341811 0.75309 ] [ 0.612086 0.341811 0.25309 ] [ 0.098413 0.257137 0.974365 ] [ 0.901587 0.257137 0.474365 ] [ 0.646805 0.857683 0.508063 ] [ 0.353195 0.857683 0.008063 ] [ 0.701015 0 0.938934 ] [ 0.003595 0 0.967157 ] [ 0.298985 0 0.438934 ] [ 0.996405 0 0.467157 ] [ 0.646805 0.142317 0.508063 ] [ 0.353195 0.142317 0.008063 ] [ 0.098413 0.742863 0.974365 ] [ 0.901587 0.742863 0.474365 ] [ 0.598413 0.757137 0.974365 ] [ 0.401587 0.757137 0.474365 ] [ 0.146805 0.357683 0.508063 ] [ 0.853195 0.357683 0.008063 ] [ 0.201015 0.5 0.938934 ] [ 0.503595 0.5 0.967157 ] [ 0.798985 0.5 0.438934 ] [ 0.496405 0.5 0.467157 ] [ 0.146805 0.642317 0.508063 ] [ 0.853195 0.642317 0.008063 ] [ 0.598413 0.242863 0.974365 ] [ 0.401587 0.242863 0.474365 ] [ 0.937495 0.127821 0.389804 ] [ 0.062505 0.127821 0.889804 ] [ 0.024769 0.276477 0.581224 ] [ 0.975231 0.276477 0.081224 ] [ 0.223393 0.782888 0.072414 ] [ 0.776607 0.782888 0.572414 ] [ 0.147362 0.343093 0.342216 ] [ 0.852638 0.343093 0.842216 ] [ 0.364951 0.873648 0.370733 ] [ 0.635049 0.873648 0.870733 ] [ 0.857216 0 0.894879 ] [ 0.369241 0 0.066997 ] [ 0.696812 0 0.104568 ] [ 0.142784 0 0.394879 ] [ 0.009499 0 0.633032 ] [ 0.303188 0 0.604568 ] [ 0.990501 0 0.133032 ] [ 0.630759 0 0.566997 ] [ 0.364951 0.126352 0.370733 ] [ 0.635049 0.126352 0.870733 ] [ 0.852638 0.656907 0.842216 ] [ 0.147362 0.656907 0.342216 ] [ 0.776607 0.217112 0.572414 ] [ 0.223393 0.217112 0.072414 ] [ 0.975231 0.723523 0.081224 ] [ 0.024769 0.723523 0.581224 ] [ 0.937495 0.872179 0.389804 ] [ 0.062505 0.872179 0.889804 ] [ 0.437495 0.627821 0.389804 ] [ 0.562505 0.627821 0.889804 ] [ 0.524769 0.776477 0.581224 ] [ 0.475231 0.776477 0.081224 ] [ 0.723393 0.282888 0.072414 ] [ 0.276607 0.282888 0.572414 ] [ 0.647362 0.843093 0.342216 ] [ 0.352638 0.843093 0.842216 ] [ 0.864951 0.373648 0.370733 ] [ 0.135049 0.373648 0.870733 ] [ 0.357216 0.5 0.894879 ] [ 0.869241 0.5 0.066997 ] [ 0.196812 0.5 0.104568 ] [ 0.642784 0.5 0.394879 ] [ 0.509499 0.5 0.633032 ] [ 0.803188 0.5 0.604568 ] [ 0.490501 0.5 0.133032 ] [ 0.130759 0.5 0.566997 ] [ 0.864951 0.626352 0.370733 ] [ 0.135049 0.626352 0.870733 ] [ 0.352638 0.156907 0.842216 ] [ 0.647362 0.156907 0.342216 ] [ 0.276607 0.717112 0.572414 ] [ 0.723393 0.717112 0.072414 ] [ 0.475231 0.223523 0.081224 ] [ 0.524769 0.223523 0.581224 ] [ 0.437495 0.372179 0.389804 ] [ 0.562505 0.372179 0.889804 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 12.46519686 "source-unit" "angstrom" } "b" { "source-value" 12.96370884 "source-unit" "angstrom" } "c" { "source-value" 11.79697066 "source-unit" "angstrom" } }