{ "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" [ [ 0.193791 0.391042 0.554533 ] [ 0.193791 0.108958 0.054533 ] [ 0.806209 0.891042 0.945467 ] [ 0.806209 0.608958 0.445467 ] [ 0.205808 0.653611 0.929016 ] [ 0.205808 0.846389 0.429016 ] [ 0.794192 0.153611 0.570984 ] [ 0.794192 0.346389 0.070984 ] [ 0.341 0.043658 0.697387 ] [ 0.341 0.456342 0.197387 ] [ 0.659 0.543658 0.802613 ] [ 0.659 0.956342 0.302613 ] [ 0.074939 0.92786 0.702132 ] [ 0.074939 0.57214 0.202132 ] [ 0.418427 0.733143 0.713806 ] [ 0.418427 0.766857 0.213806 ] [ 0.581573 0.233143 0.786194 ] [ 0.581573 0.266857 0.286194 ] [ 0.925061 0.42786 0.797868 ] [ 0.925061 0.07214 0.297868 ] [ 0.3985 0.085954 0.509738 ] [ 0.3985 0.414046 0.009738 ] [ 0.6015 0.585954 0.990262 ] [ 0.6015 0.914046 0.490262 ] [ 0.073172 0.504306 0.813022 ] [ 0.099603 0.831128 0.83547 ] [ 0.087814 0.83434 0.574411 ] [ 0.073172 0.995694 0.313022 ] [ 0.099603 0.668872 0.33547 ] [ 0.196228 0.057291 0.728249 ] [ 0.087814 0.66566 0.074411 ] [ 0.196228 0.442709 0.228249 ] [ 0.339901 0.63156 0.799719 ] [ 0.31824 0.04107 0.543604 ] [ 0.359372 0.718727 0.558111 ] [ 0.417301 0.185001 0.753557 ] [ 0.421136 0.905327 0.761504 ] [ 0.339901 0.86844 0.299719 ] [ 0.31824 0.45893 0.043604 ] [ 0.359372 0.781273 0.058111 ] [ 0.417301 0.314999 0.253557 ] [ 0.421136 0.594673 0.261504 ] [ 0.578864 0.405327 0.738496 ] [ 0.582699 0.685001 0.746443 ] [ 0.640628 0.218727 0.941889 ] [ 0.68176 0.54107 0.956396 ] [ 0.660099 0.13156 0.700281 ] [ 0.578864 0.094673 0.238496 ] [ 0.582699 0.814999 0.246443 ] [ 0.640628 0.281273 0.441889 ] [ 0.68176 0.95893 0.456396 ] [ 0.660099 0.36844 0.200281 ] [ 0.803772 0.557291 0.771751 ] [ 0.912186 0.33434 0.925589 ] [ 0.803772 0.942709 0.271751 ] [ 0.900397 0.331128 0.66453 ] [ 0.926828 0.004306 0.686978 ] [ 0.912186 0.16566 0.425589 ] [ 0.900397 0.168872 0.16453 ] [ 0.926828 0.495694 0.186978 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Fe" "Fe" "Fe" "Fe" "B" "B" "B" "B" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "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" 9.48155885 "source-unit" "angstrom" } "b" { "source-value" 8.72368131 "source-unit" "angstrom" } "c" { "source-value" 9.93675004 "source-unit" "angstrom" } "beta" { "source-value" 102.84764577 "source-unit" "degree" } }