{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.007455 0.857455 0.524433 ] [ 0.650138 0.078285 0.179757 ] [ 0.650138 0.421715 0.179757 ] [ 0.992545 0.357455 0.475567 ] [ 0.485101 0.25 0.991643 ] [ 0.349862 0.921715 0.820243 ] [ 0.349862 0.578285 0.820243 ] [ 0.992545 0.142545 0.475567 ] [ 0.007455 0.642545 0.524433 ] [ 0.514899 0.75 0.008357 ] [ 0.266621 0.75 0.061325 ] [ 0.459671 0.336687 0.103063 ] [ 0.493307 0.470668 0.281902 ] [ 0.493307 0.029332 0.281902 ] [ 0.733379 0.25 0.938675 ] [ 0.540329 0.836687 0.896937 ] [ 0.506693 0.970668 0.718098 ] [ 0.506693 0.529332 0.718098 ] [ 0.540329 0.663313 0.896937 ] [ 0.27984 0.379345 0.506476 ] [ 0.27984 0.120655 0.506476 ] [ 0.1586 0.918663 0.439101 ] [ 0.1586 0.581337 0.439101 ] [ 0.265781 0.25 0.850467 ] [ 0.22985 0.978032 0.920567 ] [ 0.127392 0.85686 0.701901 ] [ 0.22985 0.521968 0.920567 ] [ 0.127392 0.64314 0.701901 ] [ 0.035401 0.75 0.473858 ] [ 0.964599 0.25 0.526142 ] [ 0.872608 0.35686 0.298099 ] [ 0.77015 0.478032 0.079433 ] [ 0.872608 0.14314 0.298099 ] [ 0.77015 0.021968 0.079433 ] [ 0.734219 0.75 0.149533 ] [ 0.8414 0.418663 0.560899 ] [ 0.8414 0.081337 0.560899 ] [ 0.72016 0.879345 0.493524 ] [ 0.72016 0.620655 0.493524 ] [ 0.459671 0.163313 0.103063 ] ] } "species" { "source-value" [ "Mo" "Mo" "P" "P" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.33455124095 "source-unit" "angstrom" } "b" { "source-value" 14.0176577331 "source-unit" "angstrom" } "c" { "source-value" 9.02242266589 "source-unit" "angstrom" } "beta" { "source-value" 103.749165475 "source-unit" "degree" } }