{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.965761 0 0.898728 ] [ 0.098895 0.5 0.900668 ] [ 0.783544 0 0.903103 ] [ 0.772931 0 0.629162 ] [ 0.908732 0.5 0.632695 ] [ 0.591494 0 0.631476 ] [ 0.034239 0 0.101272 ] [ 0.901105 0.5 0.099332 ] [ 0.216456 0 0.096897 ] [ 0.227069 0 0.370838 ] [ 0.091268 0.5 0.367305 ] [ 0.408506 0 0.368524 ] [ 0.465761 0.5 0.898728 ] [ 0.598895 0 0.900668 ] [ 0.283544 0.5 0.903103 ] [ 0.272931 0.5 0.629162 ] [ 0.408732 0 0.632695 ] [ 0.091494 0.5 0.631476 ] [ 0.534239 0.5 0.101272 ] [ 0.401105 0 0.099332 ] [ 0.716456 0.5 0.096897 ] [ 0.727069 0.5 0.370838 ] [ 0.591268 0 0.367305 ] [ 0.908506 0.5 0.368524 ] [ 0.5 0 0.5 ] [ 0.094012 0 0.928381 ] [ 0.809311 0.5 0.94228 ] [ 0.000832 0.5 0.914241 ] [ 0.197532 0.5 0.916085 ] [ 0.906155 0 0.936648 ] [ 0.876599 0 0.776394 ] [ 0.007102 0.5 0.777712 ] [ 0.703927 0 0.782354 ] [ 0.689657 0 0.634672 ] [ 0.889201 0 0.640986 ] [ 0.602506 0.5 0.64881 ] [ 0.804767 0.5 0.639026 ] [ 0.00033 0.5 0.638868 ] [ 0.18641 0.5 0.498768 ] [ 0.905988 0 0.071619 ] [ 0.190689 0.5 0.05772 ] [ 0.999168 0.5 0.085759 ] [ 0.802468 0.5 0.083915 ] [ 0.093845 0 0.063352 ] [ 0.123401 0 0.223606 ] [ 0.992898 0.5 0.222288 ] [ 0.296073 0 0.217646 ] [ 0.310343 0 0.365328 ] [ 0.110799 0 0.359014 ] [ 0.397494 0.5 0.35119 ] [ 0.195233 0.5 0.360974 ] [ 0.99967 0.5 0.361132 ] [ 0.31359 0 0.501232 ] [ 0 0.5 0.5 ] [ 0.594012 0.5 0.928381 ] [ 0.309311 0 0.94228 ] [ 0.500832 0 0.914241 ] [ 0.697532 0 0.916085 ] [ 0.406155 0.5 0.936648 ] [ 0.376599 0.5 0.776394 ] [ 0.507102 0 0.777712 ] [ 0.203927 0.5 0.782354 ] [ 0.189657 0.5 0.634672 ] [ 0.389201 0.5 0.640986 ] [ 0.102506 0 0.64881 ] [ 0.304767 0 0.639026 ] [ 0.50033 0 0.638868 ] [ 0.68641 0 0.498768 ] [ 0.405988 0.5 0.071619 ] [ 0.690689 0 0.05772 ] [ 0.499168 0 0.085759 ] [ 0.302468 0 0.083915 ] [ 0.593845 0.5 0.063352 ] [ 0.623401 0.5 0.223606 ] [ 0.492898 0 0.222288 ] [ 0.796073 0.5 0.217646 ] [ 0.810343 0.5 0.365328 ] [ 0.610799 0.5 0.359014 ] [ 0.897494 0 0.35119 ] [ 0.695233 0 0.360974 ] [ 0.49967 0 0.361132 ] [ 0.81359 0.5 0.501232 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" "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" 21.1302428886 "source-unit" "angstrom" } "b" { "source-value" 3.87037496276 "source-unit" "angstrom" } "c" { "source-value" 20.915878083 "source-unit" "angstrom" } "beta" { "source-value" 135.232062324 "source-unit" "degree" } }