{ "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" [ [ 0.307833 0.393545 0.074396 ] [ 0.952288 0.199765 0.178281 ] [ 0.047712 0.699765 0.321719 ] [ 0.692167 0.893545 0.425604 ] [ 0.307833 0.106455 0.574396 ] [ 0.952288 0.300235 0.678281 ] [ 0.047712 0.800235 0.821719 ] [ 0.692167 0.606455 0.925604 ] [ 0.250978 0.66773 0.089438 ] [ 0.767108 0.991611 0.019602 ] [ 0.227924 0.857399 0.124398 ] [ 0.494273 0.063736 0.183323 ] [ 0.505727 0.563736 0.316677 ] [ 0.772076 0.357399 0.375602 ] [ 0.749022 0.16773 0.410562 ] [ 0.767108 0.508389 0.519602 ] [ 0.232892 0.491611 0.480398 ] [ 0.250978 0.83227 0.589438 ] [ 0.227924 0.642601 0.624398 ] [ 0.494273 0.436264 0.683323 ] [ 0.505727 0.936264 0.816677 ] [ 0.772076 0.142601 0.875602 ] [ 0.232892 0.008389 0.980398 ] [ 0.749022 0.33227 0.910562 ] [ 0.655641 0.808685 0.082678 ] [ 0.931441 0.47637 0.211278 ] [ 0.068559 0.97637 0.288722 ] [ 0.344359 0.308685 0.417322 ] [ 0.655641 0.691315 0.582678 ] [ 0.931441 0.02363 0.711278 ] [ 0.068559 0.52363 0.788722 ] [ 0.344359 0.191315 0.917322 ] [ 0.553785 0.103146 0.028083 ] [ 0.953013 0.760102 0.059478 ] [ 0.529285 0.764624 0.210352 ] [ 0.796008 0.382148 0.08926 ] [ 0.158574 0.999296 0.145548 ] [ 0.182857 0.554355 0.180704 ] [ 0.470715 0.264624 0.289648 ] [ 0.817143 0.054355 0.319296 ] [ 0.841426 0.499296 0.354452 ] [ 0.203992 0.882148 0.41074 ] [ 0.553785 0.396854 0.528083 ] [ 0.046987 0.260102 0.440522 ] [ 0.953013 0.739898 0.559478 ] [ 0.446215 0.603146 0.471917 ] [ 0.796008 0.117852 0.58926 ] [ 0.158574 0.500704 0.645548 ] [ 0.182857 0.945645 0.680704 ] [ 0.529285 0.735376 0.710352 ] [ 0.817143 0.445645 0.819296 ] [ 0.841426 0.000704 0.854452 ] [ 0.203992 0.617852 0.91074 ] [ 0.470715 0.235376 0.789648 ] [ 0.046987 0.239898 0.940522 ] [ 0.446215 0.896854 0.971917 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 5.43754326 "source-unit" "angstrom" } "b" { "source-value" 13.7553241 "source-unit" "angstrom" } "c" { "source-value" 11.1904227 "source-unit" "angstrom" } "beta" { "source-value" 109.21870766 "source-unit" "degree" } }