{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.083727 0.505519 0.84632 ] [ 0.916273 0.005519 0.65368 ] [ 0.916273 0.494481 0.15368 ] [ 0.083727 0.994481 0.34632 ] [ 0.898557 0.183004 0.735538 ] [ 0.101443 0.683004 0.764462 ] [ 0.101443 0.816996 0.264462 ] [ 0.898557 0.316996 0.235538 ] [ 0.595007 0.701739 0.486408 ] [ 0.404993 0.201739 0.013592 ] [ 0.404993 0.298261 0.513592 ] [ 0.595007 0.798261 0.986408 ] [ 0.605909 0.720963 0.31832 ] [ 0.394091 0.220963 0.18168 ] [ 0.394091 0.279037 0.68168 ] [ 0.605909 0.779037 0.81832 ] [ 0.325347 0.752762 0.576561 ] [ 0.674653 0.252762 0.923439 ] [ 0.674653 0.247238 0.423439 ] [ 0.325347 0.747238 0.076561 ] [ 0.020714 0.563101 0.740974 ] [ 0.979286 0.063101 0.759026 ] [ 0.979286 0.436899 0.259026 ] [ 0.020714 0.936899 0.240974 ] [ 0.713636 0.701693 0.433935 ] [ 0.286364 0.201693 0.066065 ] [ 0.286364 0.298307 0.566065 ] [ 0.713636 0.798307 0.933935 ] ] } "species" { "source-value" [ "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 5.83177344 "source-unit" "angstrom" } "b" { "source-value" 7.32491489 "source-unit" "angstrom" } "c" { "source-value" 9.18445921 "source-unit" "angstrom" } "beta" { "source-value" 114.79514153 "source-unit" "degree" } }