{ "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" [ [ 0.096446 0.494525 0.28496 ] [ 0.403554 0.994525 0.21504 ] [ 0.903554 0.505475 0.71504 ] [ 0.596446 0.005475 0.78496 ] [ 0.604176 0.51364 0.386688 ] [ 0.895824 0.01364 0.113312 ] [ 0.395824 0.48636 0.613312 ] [ 0.104176 0.98636 0.886688 ] [ 0.994186 0.256242 0.500797 ] [ 0.505814 0.756242 0.999203 ] [ 0.005814 0.743758 0.499203 ] [ 0.494186 0.243758 0.000797 ] [ 0.663305 0.504085 0.178144 ] [ 0.836695 0.004085 0.321856 ] [ 0.336695 0.495915 0.821856 ] [ 0.163305 0.995915 0.678144 ] [ 0.119484 0.503689 0.07734 ] [ 0.380516 0.003689 0.42266 ] [ 0.880516 0.496311 0.92266 ] [ 0.619484 0.996311 0.57734 ] [ 0.796391 0.749979 0.241455 ] [ 0.703609 0.249979 0.258545 ] [ 0.203609 0.250021 0.758545 ] [ 0.296391 0.750021 0.741455 ] [ 0.493033 0.77922 0.506803 ] [ 0.006967 0.27922 0.993197 ] [ 0.506967 0.22078 0.493197 ] [ 0.993033 0.72078 0.006803 ] [ 0.468102 0.571567 0.237665 ] [ 0.031898 0.071567 0.262335 ] [ 0.531898 0.428433 0.762335 ] [ 0.968102 0.928433 0.737665 ] [ 0.17286 0.493148 0.483431 ] [ 0.32714 0.993148 0.016569 ] [ 0.341282 0.507016 0.024033 ] [ 0.82714 0.506852 0.516569 ] [ 0.890084 0.447007 0.138002 ] [ 0.609916 0.947007 0.361998 ] [ 0.109916 0.552993 0.861998 ] [ 0.390084 0.052993 0.638002 ] [ 0.41971 0.761571 0.886999 ] [ 0.08029 0.261571 0.613001 ] [ 0.58029 0.238429 0.113001 ] [ 0.91971 0.738429 0.386999 ] [ 0.400477 0.226699 0.889607 ] [ 0.099523 0.726699 0.610393 ] [ 0.599523 0.773301 0.110393 ] [ 0.900477 0.273301 0.389607 ] [ 0.693574 0.228364 0.649848 ] [ 0.806426 0.728364 0.850152 ] [ 0.306426 0.771636 0.350152 ] [ 0.193574 0.271636 0.149848 ] [ 0.652494 0.752395 0.658727 ] [ 0.847506 0.252395 0.841273 ] [ 0.347506 0.247605 0.341273 ] [ 0.152494 0.747605 0.158727 ] [ 0.841282 0.992984 0.524033 ] [ 0.658718 0.492984 0.975967 ] [ 0.158718 0.007016 0.475967 ] [ 0.67286 0.006852 0.983431 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.09136813977 "source-unit" "angstrom" } "b" { "source-value" 6.31583522 "source-unit" "angstrom" } "c" { "source-value" 17.6109492419 "source-unit" "angstrom" } "beta" { "source-value" 93.9035893478 "source-unit" "degree" } }