{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0.374617 0.182803 0.453055 ] [ 0.125383 0.317197 0.953055 ] [ 0.874617 0.317197 0.546945 ] [ 0.625383 0.182803 0.046945 ] [ 0.625383 0.817197 0.546945 ] [ 0.874617 0.682803 0.046945 ] [ 0.125383 0.682803 0.453055 ] [ 0.374617 0.817197 0.953055 ] [ 0.871318 0.058247 0.39088 ] [ 0.628682 0.441753 0.89088 ] [ 0.371318 0.441753 0.60912 ] [ 0.128682 0.058247 0.10912 ] [ 0.128682 0.941753 0.60912 ] [ 0.371318 0.558247 0.10912 ] [ 0.628682 0.558247 0.39088 ] [ 0.871318 0.941753 0.89088 ] [ 0.686924 0.234805 0.316733 ] [ 0.813076 0.265195 0.816733 ] [ 0.186924 0.265195 0.683267 ] [ 0.313076 0.234805 0.183267 ] [ 0.313076 0.765195 0.683267 ] [ 0.186924 0.734805 0.183267 ] [ 0.813076 0.734805 0.316733 ] [ 0.686924 0.765195 0.816733 ] [ 0.315432 0.011417 0.287639 ] [ 0.184568 0.488583 0.787639 ] [ 0.815432 0.488583 0.712361 ] [ 0.684568 0.011417 0.212361 ] [ 0.684568 0.988583 0.712361 ] [ 0.815432 0.511417 0.212361 ] [ 0.184568 0.511417 0.287639 ] [ 0.315432 0.988583 0.787639 ] [ 0.419046 0.878128 0.347948 ] [ 0.080954 0.621872 0.847948 ] [ 0.919046 0.621872 0.652052 ] [ 0.580954 0.878128 0.152052 ] [ 0.580954 0.121872 0.652052 ] [ 0.919046 0.378128 0.152052 ] [ 0.080954 0.378128 0.347948 ] [ 0.419046 0.121872 0.847948 ] [ 0.780034 0.14411 0.298647 ] [ 0.719966 0.35589 0.798647 ] [ 0.280034 0.35589 0.701353 ] [ 0.219966 0.14411 0.201353 ] [ 0.219966 0.85589 0.701353 ] [ 0.280034 0.64411 0.201353 ] [ 0.719966 0.64411 0.298647 ] [ 0.780034 0.85589 0.798647 ] [ 0.040026 0.195623 0.426666 ] [ 0.459974 0.304377 0.926666 ] [ 0.540026 0.304377 0.573334 ] [ 0.959974 0.195623 0.073334 ] [ 0.959974 0.804377 0.573334 ] [ 0.540026 0.695623 0.073334 ] [ 0.459974 0.695623 0.426666 ] [ 0.040026 0.804377 0.926666 ] [ 0.952451 0.864864 0.367314 ] [ 0.547549 0.635136 0.867314 ] [ 0.452451 0.635136 0.632686 ] [ 0.047549 0.864864 0.132686 ] [ 0.047549 0.135136 0.632686 ] [ 0.452451 0.364864 0.132686 ] [ 0.547549 0.364864 0.367314 ] [ 0.952451 0.135136 0.867314 ] [ 0.695868 0.059264 0.465163 ] [ 0.804132 0.440736 0.965163 ] [ 0.195868 0.440736 0.534837 ] [ 0.304132 0.059264 0.034837 ] [ 0.304132 0.940736 0.534837 ] [ 0.195868 0.559264 0.034837 ] [ 0.804132 0.559264 0.465163 ] [ 0.695868 0.940736 0.965163 ] [ 0.378056 0.994383 0.341333 ] [ 0.121944 0.505617 0.841333 ] [ 0.878056 0.505617 0.658667 ] [ 0.621944 0.994383 0.158667 ] [ 0.621944 0.005617 0.658667 ] [ 0.878056 0.494383 0.158667 ] [ 0.121944 0.494383 0.341333 ] [ 0.378056 0.005617 0.841333 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "As" "As" "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 6.98810763 "source-unit" "angstrom" } "b" { "source-value" 8.01842682 "source-unit" "angstrom" } "c" { "source-value" 16.32860848 "source-unit" "angstrom" } }