{ "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" [ [ 0.5 0 0 ] [ 0.280749 0.88703 0.270964 ] [ 0.760615 0.873223 0.25278 ] [ 0.011618 0.751227 0.014506 ] [ 0.280749 0.61297 0.770964 ] [ 0.011618 0.748773 0.514506 ] [ 0.239385 0.373223 0.24722 ] [ 0.760615 0.626777 0.75278 ] [ 0.5 0.5 0.5 ] [ 0.719251 0.38703 0.229036 ] [ 0.988382 0.248773 0.985494 ] [ 0.239385 0.126777 0.74722 ] [ 0.988382 0.251227 0.485494 ] [ 0.719251 0.11297 0.729036 ] [ 0.001692 0.937396 0.757502 ] [ 0.505785 0.689416 0.247158 ] [ 0.505785 0.810584 0.747158 ] [ 0.001692 0.562604 0.257502 ] [ 0.494215 0.189416 0.252842 ] [ 0.998308 0.437396 0.742498 ] [ 0.494215 0.310584 0.752842 ] [ 0.998308 0.062604 0.242498 ] [ 0.191544 0.996449 0.800256 ] [ 0.503442 0.928018 0.221815 ] [ 0.067135 0.876116 0.94607 ] [ 0.454353 0.865299 0.558528 ] [ 0.321456 0.750233 0.210471 ] [ 0.820026 0.995959 0.71576 ] [ 0.067135 0.623884 0.44607 ] [ 0.454353 0.634701 0.058528 ] [ 0.948947 0.876875 0.56877 ] [ 0.009703 0.815213 0.258723 ] [ 0.697005 0.750136 0.3081 ] [ 0.321456 0.749767 0.710471 ] [ 0.568717 0.873071 0.932827 ] [ 0.568717 0.626929 0.432827 ] [ 0.697005 0.749864 0.8081 ] [ 0.191544 0.503551 0.300256 ] [ 0.948947 0.623125 0.06877 ] [ 0.009703 0.684787 0.758723 ] [ 0.496558 0.428018 0.278185 ] [ 0.503442 0.571982 0.721815 ] [ 0.820026 0.504041 0.21576 ] [ 0.179974 0.495959 0.78424 ] [ 0.051053 0.376875 0.93123 ] [ 0.808456 0.496449 0.699744 ] [ 0.302995 0.250136 0.1919 ] [ 0.431283 0.373071 0.567173 ] [ 0.932865 0.376116 0.55393 ] [ 0.431283 0.126929 0.067173 ] [ 0.678544 0.250233 0.289529 ] [ 0.545647 0.365299 0.941472 ] [ 0.990297 0.315213 0.241277 ] [ 0.051053 0.123125 0.43123 ] [ 0.302995 0.249864 0.6919 ] [ 0.545647 0.134701 0.441472 ] [ 0.179974 0.004041 0.28424 ] [ 0.678544 0.249767 0.789529 ] [ 0.932865 0.123884 0.05393 ] [ 0.808456 0.003551 0.199744 ] [ 0.496558 0.071982 0.778185 ] [ 0.990297 0.184787 0.741277 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "P" "P" "P" "P" "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" 7.36920604 "source-unit" "angstrom" } "b" { "source-value" 15.21372081 "source-unit" "angstrom" } "c" { "source-value" 7.40731105 "source-unit" "angstrom" } "beta" { "source-value" 118.06280518 "source-unit" "degree" } }