{ "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" [ [ 0.893481 0.724351 0.769322 ] [ 0.106519 0.275649 0.230678 ] [ 0.47498 0.969005 0.85186 ] [ 0.97498 0.530995 0.35186 ] [ 0.606519 0.224351 0.730678 ] [ 0.393481 0.775649 0.269322 ] [ 0.02502 0.469005 0.64814 ] [ 0.52502 0.030995 0.14814 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.984611 0.123274 0.982565 ] [ 0.484611 0.376726 0.482565 ] [ 0.515389 0.623274 0.517435 ] [ 0.258186 0.628979 0.13479 ] [ 0.015389 0.876726 0.017435 ] [ 0.52495 0.452899 0.268722 ] [ 0.02495 0.047101 0.768722 ] [ 0.06798 0.932196 0.745818 ] [ 0.241814 0.128979 0.36521 ] [ 0.758186 0.871021 0.63479 ] [ 0.003846 0.75616 0.051947 ] [ 0.56798 0.567804 0.245818 ] [ 0.741814 0.371021 0.86521 ] [ 0.47505 0.547101 0.731278 ] [ 0.97505 0.952899 0.231278 ] [ 0.43202 0.432196 0.754182 ] [ 0.996154 0.24384 0.948053 ] [ 0.93202 0.067804 0.254182 ] [ 0.503846 0.74384 0.551947 ] [ 0.496154 0.25616 0.448053 ] [ 0.537923 0.709956 0.974043 ] [ 0.462077 0.290044 0.025957 ] [ 0.037923 0.790044 0.474043 ] [ 0.962077 0.209956 0.525957 ] [ 0.033208 0.841158 0.623944 ] [ 0.793114 0.114238 0.592523 ] [ 0.806136 0.438101 0.137182 ] [ 0.966792 0.158842 0.376056 ] [ 0.071734 0.982871 0.820017 ] [ 0.206886 0.885762 0.407477 ] [ 0.889341 0.632472 0.55517 ] [ 0.571734 0.517129 0.320017 ] [ 0.249791 0.672143 0.872469 ] [ 0.750209 0.327857 0.127531 ] [ 0.110659 0.367528 0.44483 ] [ 0.923375 0.813905 0.998194 ] [ 0.610659 0.132472 0.94483 ] [ 0.076625 0.186095 0.001806 ] [ 0.928266 0.017129 0.179983 ] [ 0.749791 0.827857 0.372469 ] [ 0.466792 0.341158 0.876056 ] [ 0.428266 0.482871 0.679983 ] [ 0.601408 0.877541 0.645034 ] [ 0.293114 0.385762 0.092523 ] [ 0.533208 0.658842 0.123944 ] [ 0.193864 0.561899 0.862818 ] [ 0.398592 0.122459 0.354966 ] [ 0.898592 0.377541 0.854966 ] [ 0.389341 0.867528 0.05517 ] [ 0.576625 0.313905 0.501806 ] [ 0.101408 0.622459 0.145034 ] [ 0.306136 0.061899 0.637182 ] [ 0.250209 0.172143 0.627531 ] [ 0.423375 0.686095 0.498194 ] [ 0.706886 0.614238 0.907477 ] [ 0.693864 0.938101 0.362818 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Te" "Te" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "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" 6.17880125306 "source-unit" "angstrom" } "b" { "source-value" 12.67262206 "source-unit" "angstrom" } "c" { "source-value" 10.2774124413 "source-unit" "angstrom" } "beta" { "source-value" 101.281516453 "source-unit" "degree" } }