{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.291657 0.002396 0.342344 ] [ 0.708343 0.997604 0.657656 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.708343 0.502396 0.157656 ] [ 0.291657 0.497604 0.842344 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.779464 0.000433 0.328327 ] [ 0.220536 0.999567 0.671673 ] [ 0.779464 0.499567 0.828327 ] [ 0.220536 0.500433 0.171673 ] [ 0.738967 0.952017 0.163369 ] [ 0.261033 0.047983 0.836631 ] [ 0.012354 0.118507 0.628163 ] [ 0.390004 0.149484 0.592342 ] [ 0.748211 0.297615 0.367642 ] [ 0.390004 0.350516 0.092342 ] [ 0.748211 0.202385 0.867642 ] [ 0.012354 0.381493 0.128163 ] [ 0.261033 0.452017 0.336631 ] [ 0.738967 0.547983 0.663369 ] [ 0.987646 0.618507 0.871837 ] [ 0.251789 0.797615 0.132358 ] [ 0.609996 0.649484 0.907658 ] [ 0.251789 0.702385 0.632358 ] [ 0.609996 0.850516 0.407658 ] [ 0.987646 0.881493 0.371837 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "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" 6.9769254 "source-unit" "angstrom" } "b" { "source-value" 5.3929764 "source-unit" "angstrom" } "c" { "source-value" 9.90511525 "source-unit" "angstrom" } "beta" { "source-value" 92.09636452 "source-unit" "degree" } }