{ "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" [ [ 0.250685 0.532928 0.384634 ] [ 0.249315 0.032928 0.115366 ] [ 0.749315 0.467072 0.615366 ] [ 0.750685 0.967072 0.884634 ] [ 0.247113 0.965569 0.614679 ] [ 0.252887 0.465569 0.885321 ] [ 0.752887 0.034431 0.385321 ] [ 0.747113 0.534431 0.114679 ] [ 0.962805 0.747896 0.503913 ] [ 0.537195 0.247896 0.996087 ] [ 0.037195 0.252104 0.496087 ] [ 0.462805 0.752104 0.003913 ] [ 0.395662 0.61849 0.650324 ] [ 0.104338 0.11849 0.849676 ] [ 0.604338 0.38151 0.349676 ] [ 0.895662 0.88151 0.150324 ] [ 0.391726 0.884705 0.353987 ] [ 0.108274 0.384705 0.146013 ] [ 0.608274 0.115295 0.646013 ] [ 0.891726 0.615295 0.853987 ] [ 0.909966 0.872151 0.426449 ] [ 0.590034 0.372151 0.073551 ] [ 0.090034 0.127849 0.573551 ] [ 0.409966 0.627849 0.926449 ] [ 0.061202 0.810854 0.597608 ] [ 0.438798 0.310854 0.902392 ] [ 0.938798 0.189146 0.402392 ] [ 0.561202 0.689146 0.097608 ] [ 0.82144 0.671759 0.55123 ] [ 0.67856 0.171759 0.94877 ] [ 0.17856 0.328241 0.44877 ] [ 0.32144 0.828241 0.05123 ] [ 0.053562 0.635674 0.436257 ] [ 0.446438 0.135674 0.063743 ] [ 0.946438 0.364326 0.563743 ] [ 0.553562 0.864326 0.936257 ] [ 0.290929 0.521539 0.720931 ] [ 0.209071 0.021539 0.779069 ] [ 0.709071 0.478461 0.279069 ] [ 0.790929 0.978461 0.220931 ] [ 0.563584 0.583592 0.676601 ] [ 0.936416 0.083592 0.823399 ] [ 0.436416 0.416408 0.323399 ] [ 0.063584 0.916408 0.176601 ] [ 0.361608 0.586389 0.53034 ] [ 0.138392 0.086389 0.96966 ] [ 0.638392 0.413611 0.46966 ] [ 0.861608 0.913611 0.03034 ] [ 0.371615 0.785408 0.674269 ] [ 0.128385 0.285408 0.825731 ] [ 0.628385 0.214592 0.325731 ] [ 0.871615 0.714592 0.174269 ] [ 0.365138 0.994979 0.260522 ] [ 0.134862 0.494979 0.239478 ] [ 0.634862 0.005021 0.739478 ] [ 0.865138 0.505021 0.760522 ] [ 0.29195 0.931103 0.450382 ] [ 0.20805 0.431103 0.049618 ] [ 0.70805 0.068897 0.549618 ] [ 0.79195 0.568897 0.950382 ] [ 0.56231 0.887467 0.386132 ] [ 0.93769 0.387467 0.113868 ] [ 0.43769 0.112533 0.613868 ] [ 0.06231 0.612533 0.886132 ] [ 0.34693 0.726946 0.317271 ] [ 0.15307 0.226946 0.182729 ] [ 0.65307 0.273054 0.682729 ] [ 0.84693 0.773054 0.817271 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 8.44665113107 "source-unit" "angstrom" } "b" { "source-value" 8.66209133 "source-unit" "angstrom" } "c" { "source-value" 11.8661253087 "source-unit" "angstrom" } "beta" { "source-value" 90.6070257861 "source-unit" "degree" } }