{ "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" [ [ 0.833897 0.50033 0.079799 ] [ 0.166103 0.00033 0.420201 ] [ 0.166103 0.49967 0.920201 ] [ 0.833897 0.99967 0.579799 ] [ 0.832815 0.998092 0.087036 ] [ 0.167185 0.498092 0.412964 ] [ 0.167185 0.001908 0.912964 ] [ 0.832815 0.501908 0.587036 ] [ 0.246879 0.753486 0.746788 ] [ 0.753121 0.253486 0.753212 ] [ 0.753121 0.246514 0.253212 ] [ 0.246879 0.746514 0.246788 ] [ 0.252948 0.2436 0.123421 ] [ 0.747052 0.7436 0.376579 ] [ 0.747052 0.7564 0.876579 ] [ 0.252948 0.2564 0.623421 ] [ 0.493611 0.256512 0.873364 ] [ 0.506389 0.756512 0.626636 ] [ 0.506389 0.743488 0.126636 ] [ 0.493611 0.243488 0.373364 ] [ 0.469756 0.754874 0.934015 ] [ 0.530244 0.254874 0.565985 ] [ 0.530244 0.245126 0.065985 ] [ 0.469756 0.745126 0.434015 ] [ 0.898132 0.75547 0.764953 ] [ 0.101868 0.25547 0.735047 ] [ 0.101868 0.24453 0.235047 ] [ 0.898132 0.74453 0.264953 ] [ 0.868398 0.251542 0.949147 ] [ 0.131602 0.751542 0.550853 ] [ 0.131602 0.748458 0.050853 ] [ 0.868398 0.248458 0.449147 ] [ 0.500129 0.94273 0.750054 ] [ 0.499871 0.44273 0.749946 ] [ 0.499871 0.05727 0.249946 ] [ 0.500129 0.55727 0.250054 ] [ 0.656594 0.760023 0.992157 ] [ 0.343406 0.260023 0.507843 ] [ 0.343406 0.239977 0.007843 ] [ 0.656594 0.739977 0.492157 ] [ 0.171941 0.260041 0.828486 ] [ 0.828059 0.760041 0.671514 ] [ 0.828059 0.739959 0.171514 ] [ 0.171941 0.239959 0.328486 ] [ 0.01506 0.745744 0.085957 ] [ 0.98494 0.245744 0.414043 ] [ 0.98494 0.254256 0.914043 ] [ 0.01506 0.754256 0.585957 ] [ 0.378295 0.736642 0.982882 ] [ 0.621705 0.236642 0.517118 ] [ 0.621705 0.263358 0.017118 ] [ 0.378295 0.763358 0.482882 ] [ 0.087676 0.742587 0.811172 ] [ 0.912324 0.242587 0.688828 ] [ 0.912324 0.257413 0.188828 ] [ 0.087676 0.757413 0.311172 ] [ 0.965475 0.232311 0.043709 ] [ 0.034525 0.732311 0.456291 ] [ 0.034525 0.767689 0.956291 ] [ 0.965475 0.267689 0.543709 ] [ 0.421498 0.581887 0.874472 ] [ 0.578502 0.081887 0.625528 ] [ 0.578502 0.418113 0.125528 ] [ 0.421498 0.918113 0.374472 ] [ 0.832451 0.579044 0.790355 ] [ 0.167549 0.079044 0.709645 ] [ 0.167549 0.420956 0.209645 ] [ 0.832451 0.920956 0.290355 ] [ 0.746608 0.081242 0.913174 ] [ 0.253392 0.581242 0.586826 ] [ 0.253392 0.918758 0.086826 ] [ 0.746608 0.418758 0.413174 ] [ 0.406875 0.941626 0.882209 ] [ 0.593125 0.441626 0.617791 ] [ 0.593125 0.058374 0.117791 ] [ 0.406875 0.558374 0.382209 ] [ 0.852148 0.939709 0.795084 ] [ 0.147852 0.439709 0.704916 ] [ 0.147852 0.060291 0.204916 ] [ 0.852148 0.560291 0.295084 ] [ 0.767269 0.440435 0.92898 ] [ 0.232731 0.940435 0.57102 ] [ 0.232731 0.559565 0.07102 ] [ 0.767269 0.059565 0.42898 ] [ 0.500884 0.801033 0.75025 ] [ 0.499116 0.301033 0.74975 ] [ 0.499116 0.198967 0.24975 ] [ 0.500884 0.698967 0.25025 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 9.50280915 "source-unit" "angstrom" } "b" { "source-value" 6.93592362 "source-unit" "angstrom" } "c" { "source-value" 18.99323091 "source-unit" "angstrom" } "beta" { "source-value" 119.99032913 "source-unit" "degree" } }