{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0 0.897883 0 ] [ 0.125347 0.476778 0.125242 ] [ 0 0.398599 0.5 ] [ 0.125003 0.9764 0.625005 ] [ 0.250016 0.398654 0.749954 ] [ 0.374653 0.976778 0.874758 ] [ 0.249984 0.898654 0.250046 ] [ 0 0.270938 0 ] [ 0.374997 0.4764 0.374995 ] [ 0.5 0.397883 0 ] [ 0.625347 0.976778 0.125242 ] [ 0.5 0.898599 0.5 ] [ 0.625003 0.4764 0.625005 ] [ 0.750016 0.898654 0.749954 ] [ 0.874653 0.476778 0.874758 ] [ 0.749984 0.398654 0.250046 ] [ 0.5 0.770938 0 ] [ 0.874997 0.9764 0.374995 ] [ 0.375 0.10086 0.374998 ] [ 0.12527 0.1005 0.125277 ] [ 0.5 0.274142 0.5 ] [ 0.125 0.60086 0.625002 ] [ 0.250019 0.774126 0.750003 ] [ 0.87473 0.1005 0.874723 ] [ 0.249981 0.274126 0.249997 ] [ 0.875 0.60086 0.374998 ] [ 0.62527 0.6005 0.125277 ] [ 0 0.774142 0.5 ] [ 0.625 0.10086 0.625002 ] [ 0.750019 0.274126 0.750003 ] [ 0.37473 0.6005 0.874723 ] [ 0.749981 0.774126 0.249997 ] [ 0.2894 0.09739 0.000354 ] [ 0.414691 0.279537 0.125357 ] [ 0.335447 0.279324 0.624742 ] [ 0.460441 0.095688 0.749719 ] [ 0.585309 0.279537 0.874643 ] [ 0.16523 0.279732 0.874516 ] [ 0.2106 0.59739 0.999646 ] [ 0.539559 0.095688 0.250281 ] [ 0.83477 0.279732 0.125484 ] [ 0.164553 0.779324 0.375258 ] [ 0.210458 0.095664 0.499744 ] [ 0.789542 0.095664 0.500256 ] [ 0.914524 0.279327 0.625245 ] [ 0.039492 0.095592 0.750174 ] [ 0.960508 0.095592 0.249826 ] [ 0.085476 0.279327 0.374755 ] [ 0.7894 0.59739 0.000354 ] [ 0.914691 0.779537 0.125357 ] [ 0.835447 0.779324 0.624742 ] [ 0.960441 0.595688 0.749719 ] [ 0.085309 0.779537 0.874643 ] [ 0.66523 0.779732 0.874516 ] [ 0.7106 0.09739 0.999646 ] [ 0.039559 0.595688 0.250281 ] [ 0.33477 0.779732 0.125484 ] [ 0.664553 0.279324 0.375258 ] [ 0.710458 0.595664 0.499744 ] [ 0.289542 0.595664 0.500256 ] [ 0.414524 0.779327 0.625245 ] [ 0.539492 0.595592 0.750174 ] [ 0.460508 0.595592 0.249826 ] [ 0.585476 0.779327 0.374755 ] [ 0.282529 0.187091 0.927919 ] [ 0.216946 0.186078 0.572043 ] [ 0.408892 0.188967 0.053111 ] [ 0.341938 0.188916 0.697033 ] [ 0.966768 0.946462 0.112664 ] [ 0.533153 0.186126 0.177977 ] [ 0.357495 0.092151 0.474952 ] [ 0.466847 0.186126 0.822023 ] [ 0.033232 0.946462 0.887336 ] [ 0.96675 0.44627 0.612653 ] [ 0.482491 0.282859 0.599955 ] [ 0.392509 0.09218 0.275054 ] [ 0.591108 0.188967 0.946889 ] [ 0.144481 0.087999 0.026385 ] [ 0.162663 0.430624 0.013503 ] [ 0.091725 0.928653 0.737633 ] [ 0.107491 0.59218 0.724946 ] [ 0.517509 0.282859 0.400045 ] [ 0.717471 0.187091 0.072081 ] [ 0.03325 0.44627 0.387347 ] [ 0.267487 0.282822 0.150005 ] [ 0.28292 0.946798 0.137642 ] [ 0.21708 0.446798 0.862358 ] [ 0.232513 0.782822 0.849995 ] [ 0.142505 0.592151 0.525048 ] [ 0.158248 0.928711 0.512349 ] [ 0.091796 0.428775 0.237687 ] [ 0.107478 0.092168 0.224967 ] [ 0.337337 0.930624 0.986497 ] [ 0.658062 0.188916 0.302967 ] [ 0.855519 0.087999 0.973615 ] [ 0.26751 0.782805 0.650048 ] [ 0.283243 0.446275 0.637354 ] [ 0.216757 0.946275 0.362646 ] [ 0.23249 0.282805 0.349952 ] [ 0.783054 0.186078 0.427957 ] [ 0.98317 0.283284 0.102418 ] [ 0.892522 0.092168 0.775033 ] [ 0.408204 0.928775 0.762313 ] [ 0.341752 0.428711 0.487651 ] [ 0.908048 0.188925 0.552949 ] [ 0.01683 0.283284 0.897582 ] [ 0.841354 0.188639 0.197393 ] [ 0.408275 0.428653 0.262367 ] [ 0.033047 0.186068 0.677923 ] [ 0.966953 0.186068 0.322077 ] [ 0.158646 0.188639 0.802607 ] [ 0.091952 0.188925 0.447051 ] [ 0.782529 0.687091 0.927919 ] [ 0.716946 0.686078 0.572043 ] [ 0.908892 0.688967 0.053111 ] [ 0.841938 0.688916 0.697033 ] [ 0.466768 0.446462 0.112664 ] [ 0.033153 0.686126 0.177977 ] [ 0.857495 0.592151 0.474952 ] [ 0.966847 0.686126 0.822023 ] [ 0.533232 0.446462 0.887336 ] [ 0.46675 0.94627 0.612653 ] [ 0.982491 0.782859 0.599955 ] [ 0.892509 0.59218 0.275054 ] [ 0.091108 0.688967 0.946889 ] [ 0.644481 0.587999 0.026385 ] [ 0.662663 0.930624 0.013503 ] [ 0.591725 0.428653 0.737633 ] [ 0.607491 0.09218 0.724946 ] [ 0.017509 0.782859 0.400045 ] [ 0.217471 0.687091 0.072081 ] [ 0.53325 0.94627 0.387347 ] [ 0.767487 0.782822 0.150005 ] [ 0.78292 0.446798 0.137642 ] [ 0.71708 0.946798 0.862358 ] [ 0.732513 0.282822 0.849995 ] [ 0.642505 0.092151 0.525048 ] [ 0.658248 0.428711 0.512349 ] [ 0.591796 0.928775 0.237687 ] [ 0.607478 0.592168 0.224967 ] [ 0.837337 0.430624 0.986497 ] [ 0.158062 0.688916 0.302967 ] [ 0.355519 0.587999 0.973615 ] [ 0.76751 0.282805 0.650048 ] [ 0.783243 0.946275 0.637354 ] [ 0.716757 0.446275 0.362646 ] [ 0.73249 0.782805 0.349952 ] [ 0.283054 0.686078 0.427957 ] [ 0.48317 0.783284 0.102418 ] [ 0.392522 0.592168 0.775033 ] [ 0.908204 0.428775 0.762313 ] [ 0.841752 0.928711 0.487651 ] [ 0.408048 0.688925 0.552949 ] [ 0.51683 0.783284 0.897582 ] [ 0.341354 0.688639 0.197393 ] [ 0.908275 0.928653 0.262367 ] [ 0.533047 0.686068 0.677923 ] [ 0.466953 0.686068 0.322077 ] [ 0.658646 0.688639 0.802607 ] [ 0.591952 0.688925 0.447051 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "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" "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" 10.41452171 "source-unit" "angstrom" } "b" { "source-value" 9.27525958 "source-unit" "angstrom" } "c" { "source-value" 22.51734067 "source-unit" "angstrom" } "beta" { "source-value" 96.65106478 "source-unit" "degree" } }