{ "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" [ [ 0.359492 0.967956 0.108499 ] [ 0.640508 0.467956 0.391501 ] [ 0.867279 0.032004 0.61483 ] [ 0.132721 0.532004 0.88517 ] [ 0.867279 0.467996 0.11483 ] [ 0.132721 0.967996 0.38517 ] [ 0.359492 0.532044 0.608499 ] [ 0.640508 0.032044 0.891501 ] [ 0.548877 0.750798 0.506979 ] [ 0.261866 0.621805 0.151159 ] [ 0.971378 0.886345 0.854696 ] [ 0.738134 0.121805 0.348841 ] [ 0.028622 0.386345 0.645304 ] [ 0.451123 0.250798 0.993021 ] [ 0.548877 0.749202 0.006979 ] [ 0.971378 0.613655 0.354696 ] [ 0.261866 0.878195 0.651159 ] [ 0.028622 0.113655 0.145304 ] [ 0.738134 0.378195 0.848841 ] [ 0.451123 0.249202 0.493021 ] [ 0.598494 0.125914 0.552628 ] [ 0.148296 0.117164 0.098808 ] [ 0.451258 0.322857 0.398344 ] [ 0.863997 0.423104 0.809854 ] [ 0.51212 0.639284 0.417487 ] [ 0.28948 0.793078 0.168657 ] [ 0.157562 0.585543 0.028155 ] [ 0.879724 0.997463 0.757416 ] [ 0.976302 0.730198 0.811683 ] [ 0.747485 0.817384 0.559659 ] [ 0.448433 0.53541 0.216904 ] [ 0.551567 0.03541 0.283096 ] [ 0.174368 0.940303 0.94035 ] [ 0.825632 0.440303 0.55965 ] [ 0.252515 0.317384 0.940341 ] [ 0.023698 0.230198 0.688317 ] [ 0.842438 0.085543 0.471845 ] [ 0.120276 0.497463 0.742584 ] [ 0.71052 0.293078 0.331343 ] [ 0.48788 0.139284 0.082513 ] [ 0.548742 0.822857 0.101656 ] [ 0.851704 0.617164 0.401192 ] [ 0.136003 0.923104 0.690146 ] [ 0.401506 0.625914 0.947372 ] [ 0.598494 0.374086 0.052628 ] [ 0.863997 0.076896 0.309854 ] [ 0.148296 0.382836 0.598808 ] [ 0.451258 0.177143 0.898344 ] [ 0.51212 0.860716 0.917487 ] [ 0.28948 0.706922 0.668657 ] [ 0.879724 0.502538 0.257416 ] [ 0.157562 0.914457 0.528155 ] [ 0.976302 0.769802 0.311683 ] [ 0.747485 0.682616 0.059659 ] [ 0.174368 0.559697 0.44035 ] [ 0.825632 0.059697 0.05965 ] [ 0.448433 0.96459 0.716904 ] [ 0.551567 0.46459 0.783096 ] [ 0.252515 0.182616 0.440341 ] [ 0.023698 0.269802 0.188317 ] [ 0.120276 0.002537 0.242584 ] [ 0.842438 0.414457 0.971845 ] [ 0.71052 0.206922 0.831343 ] [ 0.48788 0.360716 0.582513 ] [ 0.136003 0.576896 0.190146 ] [ 0.548742 0.677143 0.601656 ] [ 0.851704 0.882836 0.901192 ] [ 0.401506 0.874086 0.447372 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 8.32382821 "source-unit" "angstrom" } "b" { "source-value" 8.60412099 "source-unit" "angstrom" } "c" { "source-value" 14.22001022 "source-unit" "angstrom" } "beta" { "source-value" 124.61245083 "source-unit" "degree" } }