{ "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" [ [ 0.254393 0.240288 0.629809 ] [ 0.745607 0.740288 0.870191 ] [ 0.745607 0.759712 0.370191 ] [ 0.254393 0.259712 0.129809 ] [ 0.335277 0.409676 0.524806 ] [ 0.664723 0.909676 0.975194 ] [ 0.664723 0.590324 0.475194 ] [ 0.335277 0.090324 0.024806 ] [ 0.39375 0.463683 0.639844 ] [ 0.60625 0.963683 0.860156 ] [ 0.60625 0.536317 0.360156 ] [ 0.39375 0.036317 0.139844 ] [ 0.599271 0.374564 0.560229 ] [ 0.400729 0.874564 0.939771 ] [ 0.400729 0.625436 0.439771 ] [ 0.599271 0.125436 0.060229 ] [ 0.601652 0.320764 0.682277 ] [ 0.398348 0.820764 0.817723 ] [ 0.398348 0.679236 0.317723 ] [ 0.601652 0.179236 0.182277 ] [ 0.458987 0.16641 0.488889 ] [ 0.541013 0.66641 0.011111 ] [ 0.541013 0.83359 0.511111 ] [ 0.458987 0.33359 0.988889 ] [ 0.618411 0.112827 0.584685 ] [ 0.381589 0.612827 0.915315 ] [ 0.381589 0.887173 0.415315 ] [ 0.618411 0.387173 0.084685 ] [ 0.360234 0.018976 0.585908 ] [ 0.639766 0.518976 0.914092 ] [ 0.639766 0.981024 0.414092 ] [ 0.360234 0.481024 0.085908 ] [ 0.468351 0.078654 0.690664 ] [ 0.531649 0.578654 0.809336 ] [ 0.531649 0.921346 0.309336 ] [ 0.468351 0.421346 0.190664 ] [ 0.044287 0.402151 0.56712 ] [ 0.955713 0.902151 0.93288 ] [ 0.955713 0.597849 0.43288 ] [ 0.044287 0.097849 0.06712 ] [ 0.154718 0.464413 0.671299 ] [ 0.845282 0.964413 0.828701 ] [ 0.845282 0.535587 0.328701 ] [ 0.154718 0.035587 0.171299 ] [ 0.892242 0.373056 0.673684 ] [ 0.107758 0.873056 0.826316 ] [ 0.107758 0.626944 0.326316 ] [ 0.892242 0.126944 0.173684 ] [ 0.050506 0.324019 0.771287 ] [ 0.949494 0.824019 0.728713 ] [ 0.949494 0.675981 0.228713 ] [ 0.050506 0.175981 0.271287 ] [ 0.904606 0.162862 0.581596 ] [ 0.095394 0.662862 0.918404 ] [ 0.095394 0.837138 0.418404 ] [ 0.904606 0.337138 0.081596 ] [ 0.911755 0.112773 0.704496 ] [ 0.088245 0.612773 0.795504 ] [ 0.088245 0.887227 0.295504 ] [ 0.911755 0.387227 0.204496 ] [ 0.104829 0.020065 0.61779 ] [ 0.895171 0.520065 0.88221 ] [ 0.895171 0.979935 0.38221 ] [ 0.104829 0.479935 0.11779 ] [ 0.171912 0.070078 0.733952 ] [ 0.828088 0.570078 0.766048 ] [ 0.828088 0.929922 0.266048 ] [ 0.171912 0.429922 0.233952 ] [ 0.537368 0.317613 0.604064 ] [ 0.462632 0.817613 0.895936 ] [ 0.462632 0.682387 0.395936 ] [ 0.537368 0.182387 0.104064 ] [ 0.512403 0.170075 0.568847 ] [ 0.487597 0.670075 0.931153 ] [ 0.487597 0.829925 0.431153 ] [ 0.512403 0.329925 0.068847 ] [ 0.99876 0.316498 0.691282 ] [ 0.00124 0.816498 0.808718 ] [ 0.00124 0.683502 0.308718 ] [ 0.99876 0.183502 0.191282 ] [ 0.971852 0.168054 0.65882 ] [ 0.028148 0.668054 0.84118 ] [ 0.028148 0.831946 0.34118 ] [ 0.971852 0.331946 0.15882 ] [ 0.350879 0.261079 0.770449 ] [ 0.649121 0.761079 0.729551 ] [ 0.649121 0.738921 0.229551 ] [ 0.350879 0.238921 0.270449 ] [ 0.156259 0.216614 0.490062 ] [ 0.843741 0.716614 0.009938 ] [ 0.843741 0.783386 0.509938 ] [ 0.156259 0.283386 0.990062 ] [ 0.387436 0.378727 0.595703 ] [ 0.612564 0.878727 0.904297 ] [ 0.612564 0.621273 0.404297 ] [ 0.387436 0.121273 0.095703 ] [ 0.408948 0.106678 0.62064 ] [ 0.591052 0.606678 0.87936 ] [ 0.591052 0.893322 0.37936 ] [ 0.408948 0.393322 0.12064 ] [ 0.102047 0.376508 0.638124 ] [ 0.897953 0.876508 0.861876 ] [ 0.897953 0.623492 0.361876 ] [ 0.102047 0.123492 0.138124 ] [ 0.119261 0.103633 0.663898 ] [ 0.880739 0.603633 0.836102 ] [ 0.880739 0.896367 0.336102 ] [ 0.119261 0.396367 0.163898 ] [ 0.755828 0.207972 0.88442 ] [ 0.244172 0.707972 0.61558 ] [ 0.244172 0.792028 0.11558 ] [ 0.755828 0.292028 0.38442 ] [ 0.376309 0.377644 0.807796 ] [ 0.623691 0.877644 0.692204 ] [ 0.623691 0.622356 0.192204 ] [ 0.376309 0.122356 0.307796 ] [ 0.384386 0.155621 0.823127 ] [ 0.615614 0.655621 0.676873 ] [ 0.615614 0.844379 0.176873 ] [ 0.384386 0.344379 0.323127 ] [ 0.129623 0.098543 0.455444 ] [ 0.870377 0.598543 0.044556 ] [ 0.870377 0.901457 0.544556 ] [ 0.129623 0.401457 0.955444 ] [ 0.120682 0.320141 0.435966 ] [ 0.879318 0.820141 0.064034 ] [ 0.879318 0.679859 0.564034 ] [ 0.120682 0.179859 0.935966 ] [ 0.751131 0.337264 0.879983 ] [ 0.248869 0.837264 0.620017 ] [ 0.248869 0.662736 0.120017 ] [ 0.751131 0.162736 0.379983 ] [ 0.79099 0.146416 0.966873 ] [ 0.20901 0.646416 0.533127 ] [ 0.20901 0.853584 0.033127 ] [ 0.79099 0.353584 0.466873 ] [ 0.72408 0.137668 0.804466 ] [ 0.27592 0.637668 0.695534 ] [ 0.27592 0.862332 0.195534 ] [ 0.72408 0.362332 0.304466 ] ] } "species" { "source-value" [ "Co" "Co" "Co" "Co" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 9.26487398 "source-unit" "angstrom" } "b" { "source-value" 9.75639603 "source-unit" "angstrom" } "c" { "source-value" 14.04321535 "source-unit" "angstrom" } "beta" { "source-value" 105.69807545 "source-unit" "degree" } }