{ "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" [ [ 0.859051 0.686536 0.488591 ] [ 0.649924 0.610588 0.143404 ] [ 0.751431 0.082107 0.398456 ] [ 0.859051 0.813464 0.988591 ] [ 0.485165 0.944375 0.133607 ] [ 0.649924 0.889412 0.643404 ] [ 0.751431 0.417893 0.898456 ] [ 0.514835 0.444375 0.366393 ] [ 0.485165 0.555625 0.633607 ] [ 0.248569 0.582107 0.101544 ] [ 0.350076 0.110588 0.356596 ] [ 0.514835 0.055625 0.866393 ] [ 0.140949 0.186536 0.011409 ] [ 0.248569 0.917893 0.601544 ] [ 0.350076 0.389412 0.856596 ] [ 0.140949 0.313464 0.511409 ] [ 0.811417 0.189693 0.135498 ] [ 0.811417 0.310307 0.635498 ] [ 0.514027 0.27268 0.126742 ] [ 0.485973 0.77268 0.373258 ] [ 0.514027 0.22732 0.626742 ] [ 0.485973 0.72732 0.873258 ] [ 0.188583 0.689693 0.364502 ] [ 0.188583 0.810307 0.864502 ] [ 0.989793 0.615347 0.156715 ] [ 0.942849 0.46944 0.121225 ] [ 0.924307 0.809494 0.263799 ] [ 0.989793 0.884653 0.656715 ] [ 0.808408 0.919238 0.206398 ] [ 0.942849 0.03056 0.621225 ] [ 0.844836 0.375939 0.307303 ] [ 0.83801 0.413255 0.428229 ] [ 0.924307 0.690506 0.763799 ] [ 0.808408 0.580762 0.706398 ] [ 0.844836 0.124061 0.807303 ] [ 0.83801 0.086745 0.928229 ] [ 0.16199 0.913255 0.071771 ] [ 0.155164 0.875939 0.192697 ] [ 0.191592 0.419238 0.293602 ] [ 0.075693 0.309494 0.236201 ] [ 0.16199 0.586745 0.571771 ] [ 0.155164 0.624061 0.692697 ] [ 0.057151 0.96944 0.378775 ] [ 0.191592 0.080762 0.793602 ] [ 0.010207 0.115347 0.343285 ] [ 0.075693 0.190506 0.736201 ] [ 0.057151 0.53056 0.878775 ] [ 0.010207 0.384653 0.843285 ] [ 0.919305 0.56 0.096769 ] [ 0.8896 0.22691 0.047636 ] [ 0.899462 0.225109 0.262095 ] [ 0.826009 0.837499 0.255826 ] [ 0.755749 0.048143 0.122796 ] [ 0.826476 0.453868 0.351294 ] [ 0.919305 0.94 0.596769 ] [ 0.8896 0.27309 0.547636 ] [ 0.673719 0.289236 0.103633 ] [ 0.899462 0.274891 0.762095 ] [ 0.826009 0.662501 0.755826 ] [ 0.755749 0.451857 0.622796 ] [ 0.826476 0.046132 0.851294 ] [ 0.537785 0.208052 0.245616 ] [ 0.673719 0.210764 0.603633 ] [ 0.424473 0.189351 0.025128 ] [ 0.462089 0.414806 0.120719 ] [ 0.537911 0.914806 0.379281 ] [ 0.575527 0.689351 0.474872 ] [ 0.462215 0.708052 0.254384 ] [ 0.537785 0.291948 0.745616 ] [ 0.424473 0.310649 0.525128 ] [ 0.462089 0.085194 0.620719 ] [ 0.537911 0.585194 0.879281 ] [ 0.575527 0.810649 0.974872 ] [ 0.326281 0.789236 0.396367 ] [ 0.462215 0.791948 0.754384 ] [ 0.173524 0.953868 0.148706 ] [ 0.244251 0.548143 0.377204 ] [ 0.173991 0.337499 0.244174 ] [ 0.100538 0.725109 0.237905 ] [ 0.326281 0.710764 0.896367 ] [ 0.1104 0.72691 0.452364 ] [ 0.080695 0.06 0.403231 ] [ 0.173524 0.546132 0.648706 ] [ 0.244251 0.951857 0.877204 ] [ 0.173991 0.162501 0.744174 ] [ 0.100538 0.774891 0.737905 ] [ 0.1104 0.77309 0.952364 ] [ 0.080695 0.44 0.903231 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" "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" 9.83660551 "source-unit" "angstrom" } "b" { "source-value" 10.20104971 "source-unit" "angstrom" } "c" { "source-value" 12.04161743 "source-unit" "angstrom" } "beta" { "source-value" 107.36504544 "source-unit" "degree" } }