{ "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" [ [ 0.486594 0.670393 0.237978 ] [ 0.013406 0.170393 0.262022 ] [ 0.513406 0.329607 0.762022 ] [ 0.986594 0.829607 0.737978 ] [ 0.585069 0.440088 0.100352 ] [ 0.914931 0.940088 0.399648 ] [ 0.414931 0.559912 0.899648 ] [ 0.085069 0.059912 0.600352 ] [ 0.319366 0.431882 0.111954 ] [ 0.180634 0.931882 0.388046 ] [ 0.680634 0.568118 0.888046 ] [ 0.819366 0.068118 0.611954 ] [ 0.353151 0.438439 0.356117 ] [ 0.146849 0.938439 0.143883 ] [ 0.646849 0.561561 0.643883 ] [ 0.853151 0.061561 0.856117 ] [ 0.307089 0.574615 0.436759 ] [ 0.192911 0.074615 0.063241 ] [ 0.109154 0.700211 0.076625 ] [ 0.807089 0.925385 0.936759 ] [ 0.850619 0.513513 0.317719 ] [ 0.649381 0.013513 0.182281 ] [ 0.149381 0.486487 0.682281 ] [ 0.350619 0.986487 0.817719 ] [ 0.878733 0.656405 0.389484 ] [ 0.621267 0.156405 0.110516 ] [ 0.121267 0.343595 0.610516 ] [ 0.378733 0.843595 0.889484 ] [ 0.034244 0.689692 0.207958 ] [ 0.465756 0.189692 0.292042 ] [ 0.965756 0.310308 0.792042 ] [ 0.534244 0.810308 0.707958 ] [ 0.609154 0.799789 0.576625 ] [ 0.890846 0.299789 0.923375 ] [ 0.390846 0.200211 0.423375 ] [ 0.692911 0.425385 0.563241 ] [ 0.593417 0.814105 0.071494 ] [ 0.906583 0.314105 0.428506 ] [ 0.406583 0.185895 0.928506 ] [ 0.093417 0.685895 0.571494 ] [ 0.532049 0.862527 0.385629 ] [ 0.967951 0.362527 0.114371 ] [ 0.032049 0.637473 0.885629 ] [ 0.467951 0.137473 0.614371 ] [ 0.461148 0.487066 0.132606 ] [ 0.038852 0.987066 0.367394 ] [ 0.538852 0.512934 0.867394 ] [ 0.961148 0.012934 0.632606 ] [ 0.384144 0.540659 0.37046 ] [ 0.115856 0.040659 0.12954 ] [ 0.615856 0.459341 0.62954 ] [ 0.884144 0.959341 0.87046 ] [ 0.830784 0.61777 0.30474 ] [ 0.669216 0.11777 0.19526 ] [ 0.169216 0.38223 0.69526 ] [ 0.330784 0.88223 0.80474 ] [ 0.152007 0.730241 0.164446 ] [ 0.347993 0.230241 0.335554 ] [ 0.652007 0.769759 0.664446 ] [ 0.847993 0.269759 0.835554 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "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" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.98369635151 "source-unit" "angstrom" } "b" { "source-value" 9.39529654 "source-unit" "angstrom" } "c" { "source-value" 10.9874389117 "source-unit" "angstrom" } "beta" { "source-value" 99.989348609 "source-unit" "degree" } }