{ "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" [ [ 0.241132 0.437448 0.877323 ] [ 0.758868 0.937448 0.622677 ] [ 0.758868 0.562552 0.122677 ] [ 0.241132 0.062552 0.377323 ] [ 0.255546 0.032119 0.872851 ] [ 0.744454 0.532119 0.627149 ] [ 0.744454 0.967881 0.127149 ] [ 0.255546 0.467881 0.372851 ] [ 0.464621 0.739646 0.099682 ] [ 0.535379 0.239646 0.400318 ] [ 0.535379 0.260354 0.900318 ] [ 0.464621 0.760354 0.599682 ] [ 0.026356 0.737 0.881707 ] [ 0.973644 0.237 0.618293 ] [ 0.973644 0.263 0.118293 ] [ 0.026356 0.763 0.381707 ] [ 0.328437 0.243911 0.090488 ] [ 0.671563 0.743911 0.409512 ] [ 0.671563 0.756089 0.909512 ] [ 0.328437 0.256089 0.590488 ] [ 0.103255 0.241503 0.011327 ] [ 0.896745 0.741503 0.488673 ] [ 0.896745 0.758497 0.988673 ] [ 0.103255 0.258497 0.511327 ] [ 0.124024 0.894175 0.144677 ] [ 0.875976 0.394175 0.355323 ] [ 0.875976 0.105825 0.855323 ] [ 0.124024 0.605825 0.644677 ] [ 0.411069 0.662112 0.255851 ] [ 0.588931 0.162112 0.244149 ] [ 0.588931 0.337888 0.744149 ] [ 0.411069 0.837888 0.755851 ] [ 0.24143 0.245577 0.002709 ] [ 0.75857 0.745577 0.497291 ] [ 0.75857 0.754423 0.997291 ] [ 0.24143 0.254423 0.502709 ] [ 0.994611 0.776943 0.999526 ] [ 0.005389 0.276943 0.500474 ] [ 0.005389 0.223057 0.000474 ] [ 0.994611 0.723057 0.499526 ] [ 0.491868 0.716454 0.247688 ] [ 0.508132 0.216454 0.252312 ] [ 0.508132 0.283546 0.752312 ] [ 0.491868 0.783546 0.747688 ] [ 0.200303 0.552711 0.728779 ] [ 0.799697 0.052711 0.771221 ] [ 0.799697 0.447289 0.271221 ] [ 0.200303 0.947289 0.228779 ] [ 0.288023 0.928274 0.763642 ] [ 0.711977 0.428274 0.736358 ] [ 0.711977 0.071726 0.236358 ] [ 0.288023 0.571726 0.263642 ] [ 0.386423 0.575951 0.016517 ] [ 0.613577 0.075951 0.483483 ] [ 0.613577 0.424049 0.983483 ] [ 0.386423 0.924049 0.516517 ] [ 0.100936 0.55766 0.90739 ] [ 0.899064 0.05766 0.59261 ] [ 0.899064 0.44234 0.09261 ] [ 0.100936 0.94234 0.40739 ] [ 0.392197 0.916956 0.042673 ] [ 0.607803 0.416956 0.457327 ] [ 0.607803 0.083044 0.957327 ] [ 0.392197 0.583044 0.542673 ] [ 0.106652 0.898119 0.876612 ] [ 0.893348 0.398119 0.623388 ] [ 0.893348 0.101881 0.123388 ] [ 0.106652 0.601881 0.376612 ] [ 0.612985 0.744602 0.113978 ] [ 0.387015 0.244602 0.386022 ] [ 0.387015 0.255398 0.886022 ] [ 0.612985 0.755398 0.613978 ] [ 0.885974 0.725643 0.745784 ] [ 0.114026 0.225643 0.754216 ] [ 0.114026 0.274357 0.254216 ] [ 0.885974 0.774357 0.245784 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 11.04509404 "source-unit" "angstrom" } "b" { "source-value" 7.49466996 "source-unit" "angstrom" } "c" { "source-value" 11.4306801 "source-unit" "angstrom" } "beta" { "source-value" 119.54949139 "source-unit" "degree" } }