{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc2_1n" } "basis-atom-coordinates" { "source-value" [ [ 0.325884 0.675139 0.023718 ] [ 0.825884 0.175139 0.476282 ] [ 0.711171 0.594519 0.283078 ] [ 0.788829 0.594519 0.783078 ] [ 0.674116 0.175139 0.976282 ] [ 0.288829 0.094519 0.716922 ] [ 0.174116 0.675139 0.523718 ] [ 0.211171 0.094519 0.216922 ] [ 0.018753 0.89202 0.894028 ] [ 0.189094 0.440056 0.353166 ] [ 0.689094 0.940056 0.146834 ] [ 0.481247 0.89202 0.394028 ] [ 0.810906 0.940056 0.646834 ] [ 0.518753 0.39202 0.605972 ] [ 0.981247 0.39202 0.105972 ] [ 0.310906 0.440056 0.853166 ] [ 0.260878 0.061878 0.530326 ] [ 0.511599 0.374755 0.134473 ] [ 0.760878 0.561878 0.969674 ] [ 0.429347 0.733191 0.690123 ] [ 0.011599 0.874755 0.365527 ] [ 0.988401 0.374755 0.634473 ] [ 0.239122 0.061878 0.030326 ] [ 0.929347 0.233191 0.809877 ] [ 0.488401 0.874755 0.865527 ] [ 0.570653 0.233191 0.309877 ] [ 0.739122 0.561878 0.469674 ] [ 0.070653 0.733191 0.190123 ] [ 0.546876 0.577027 0.96665 ] [ 0.370381 0.981629 0.814456 ] [ 0.671786 0.168888 0.382205 ] [ 0.021073 0.768994 0.567022 ] [ 0.622608 0.777772 0.815752 ] [ 0.320698 0.685464 0.759399 ] [ 0.829738 0.650122 0.037857 ] [ 0.629619 0.481629 0.185544 ] [ 0.377392 0.277772 0.184248 ] [ 0.344735 0.135093 0.605424 ] [ 0.376881 0.153634 0.306802 ] [ 0.643439 0.271212 0.086313 ] [ 0.368649 0.974053 0.19606 ] [ 0.876881 0.653634 0.193198 ] [ 0.038209 0.916133 0.187034 ] [ 0.3925 0.473877 0.079559 ] [ 0.868649 0.474053 0.30394 ] [ 0.953124 0.577027 0.46665 ] [ 0.824534 0.074746 0.018909 ] [ 0.683398 0.384349 0.481304 ] [ 0.478927 0.768994 0.067022 ] [ 0.06294 0.22299 0.23517 ] [ 0.453124 0.077027 0.03335 ] [ 0.828214 0.168888 0.882205 ] [ 0.183398 0.884349 0.018696 ] [ 0.675466 0.074746 0.518909 ] [ 0.175466 0.574746 0.981091 ] [ 0.820698 0.185464 0.740601 ] [ 0.131351 0.974053 0.69606 ] [ 0.316602 0.884349 0.518696 ] [ 0.978927 0.268994 0.432978 ] [ 0.329738 0.150122 0.462143 ] [ 0.679302 0.185464 0.240601 ] [ 0.356561 0.771212 0.913687 ] [ 0.170262 0.150122 0.962143 ] [ 0.171786 0.668888 0.117795 ] [ 0.328214 0.668888 0.617795 ] [ 0.623119 0.653634 0.693198 ] [ 0.122608 0.277772 0.684248 ] [ 0.155265 0.135093 0.105424 ] [ 0.8925 0.973877 0.420441 ] [ 0.961791 0.416133 0.812966 ] [ 0.43706 0.22299 0.73517 ] [ 0.93706 0.72299 0.76483 ] [ 0.324534 0.574746 0.481091 ] [ 0.046876 0.077027 0.53335 ] [ 0.521073 0.268994 0.932978 ] [ 0.461791 0.916133 0.687034 ] [ 0.844735 0.635093 0.894576 ] [ 0.123119 0.153634 0.806802 ] [ 0.129619 0.981629 0.314456 ] [ 0.816602 0.384349 0.981304 ] [ 0.6075 0.973877 0.920441 ] [ 0.877392 0.777772 0.315752 ] [ 0.655265 0.635093 0.394576 ] [ 0.856561 0.271212 0.586313 ] [ 0.143439 0.771212 0.413687 ] [ 0.56294 0.72299 0.26483 ] [ 0.870381 0.481629 0.685544 ] [ 0.179302 0.685464 0.259399 ] [ 0.631351 0.474053 0.80394 ] [ 0.670262 0.650122 0.537857 ] [ 0.1075 0.473877 0.579559 ] [ 0.538209 0.416133 0.312966 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "U" "U" "U" "U" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" 8.41481583 "source-unit" "angstrom" } "b" { "source-value" 9.87165636001 "source-unit" "angstrom" } "c" { "source-value" 20.40551528 "source-unit" "angstrom" } }