{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0 0.349756 0 ] [ 0.9997 0.649661 0.359521 ] [ 0.015375 0.333124 0.570632 ] [ 0.670507 0 0.5 ] [ 0.0003 0.649961 0.640479 ] [ 0.681533 0.667579 0.710677 ] [ 0.998417 0.667853 0.784373 ] [ 0.667579 0.681533 0.289323 ] [ 0.318467 0.986046 0.289323 ] [ 0.331119 0.315415 0.070304 ] [ 0.013954 0.332421 0.289323 ] [ 0.330564 0.332147 0.215627 ] [ 0.668881 0.984296 0.929696 ] [ 0.649661 0.9997 0.640479 ] [ 0.997651 0.329561 0.143709 ] [ 0.667853 0.998417 0.215627 ] [ 0.350039 0.350339 0.640479 ] [ 0.666876 0.68225 0.570632 ] [ 0.350339 0.350039 0.359521 ] [ 0.669436 0.001583 0.784373 ] [ 0.332421 0.013954 0.710677 ] [ 0.001583 0.669436 0.215627 ] [ 0.33191 0.002349 0.143709 ] [ 0.650244 0.650244 0 ] [ 0.31775 0.984625 0.570632 ] [ 0.002349 0.33191 0.856291 ] [ 0.66809 0.670439 0.856291 ] [ 0.649961 0.0003 0.359521 ] [ 0.329493 0.329493 0.5 ] [ 0.349756 0 0 ] [ 0.986046 0.318467 0.710677 ] [ 0.015704 0.684585 0.929696 ] [ 0.332147 0.330564 0.784373 ] [ 0.329561 0.997651 0.856291 ] [ 0.984296 0.668881 0.070304 ] [ 0.684585 0.015704 0.070304 ] [ 0.68225 0.666876 0.429368 ] [ 0.315415 0.331119 0.929696 ] [ 0.333124 0.015375 0.429368 ] [ 0.670439 0.66809 0.143709 ] [ 0.984625 0.31775 0.429368 ] [ 0 0.670507 0.5 ] [ 0 0 0.902876 ] [ 0.666667 0.333333 0.752882 ] [ 0.666667 0.333333 0.028259 ] [ 0 0 0.1806 ] [ 0 0 0.8194 ] [ 0 0 0.097124 ] [ 0.666667 0.333333 0.669935 ] [ 0.333333 0.666667 0.971741 ] [ 0.333333 0.666667 0.163041 ] [ 0.333333 0.666667 0.610246 ] [ 0.666667 0.333333 0.389754 ] [ 0.333333 0.666667 0.888599 ] [ 0 0 0.263581 ] [ 0.333333 0.666667 0.330065 ] [ 0.666667 0.333333 0.111401 ] [ 0.666667 0.333333 0.195309 ] [ 0 0 0.736419 ] [ 0.333333 0.666667 0.247118 ] [ 0.666667 0.333333 0.476953 ] [ 0.666667 0.333333 0.836959 ] [ 0.333333 0.666667 0.804691 ] [ 0 0 0.457076 ] [ 0.333333 0.666667 0.523047 ] [ 0 0 0.542924 ] [ 0 0 0.360293 ] [ 0 0 0.639707 ] [ 0.666667 0.333333 0.292365 ] [ 0.333333 0.666667 0.425975 ] [ 0.666667 0.333333 0.932912 ] [ 0 0 0 ] [ 0.333333 0.666667 0.707635 ] [ 0.333333 0.666667 0.067088 ] [ 0.666667 0.333333 0.574025 ] [ 0.152372 0.160311 0.418205 ] [ 0 0.158332 0.5 ] [ 0.833619 0.342788 0.070726 ] [ 0.184705 0.670296 0.123453 ] [ 0.676801 0.183403 0.989151 ] [ 0.847628 0.007939 0.581795 ] [ 0.342788 0.833619 0.929274 ] [ 0.340305 0.508064 0.287617 ] [ 0.821252 0.339056 0.516291 ] [ 0.676079 0.494708 0.631222 ] [ 0.517805 0.178748 0.516291 ] [ 0.491936 0.832241 0.287617 ] [ 0.838791 0.997823 0.859736 ] [ 0.509169 0.166381 0.070726 ] [ 0.332756 0.824968 0.206458 ] [ 0.832241 0.491936 0.712383 ] [ 0.181371 0.505292 0.368778 ] [ 0.660944 0.482195 0.516291 ] [ 0.659695 0.167759 0.712383 ] [ 0.179096 0.520372 0.765303 ] [ 0.48559 0.815295 0.123453 ] [ 0.494708 0.676079 0.368778 ] [ 0.505292 0.181371 0.631222 ] [ 0.175032 0.507788 0.206458 ] [ 0.00079 0.160644 0.220516 ] [ 0.161209 0.159032 0.140264 ] [ 0.479628 0.658724 0.765303 ] [ 0.327748 0.505209 0.848397 ] [ 0.183403 0.676801 0.010849 ] [ 0.658724 0.479628 0.234697 ] [ 0.506602 0.323199 0.989151 ] [ 0.657212 0.490831 0.070726 ] [ 0.160644 0.00079 0.779484 ] [ 0.493398 0.816597 0.010849 ] [ 0.490831 0.657212 0.929274 ] [ 0.007313 0.15775 0.057726 ] [ 0.820904 0.341276 0.234697 ] [ 0.182683 0.508867 0.649919 ] [ 0.491133 0.673816 0.649919 ] [ 0.007939 0.847628 0.418205 ] [ 0.841668 0.841668 0.5 ] [ 0.177461 0.672252 0.848397 ] [ 0.323921 0.818629 0.368778 ] [ 0.159032 0.161209 0.859736 ] [ 0.51441 0.329704 0.876547 ] [ 0.326184 0.817317 0.649919 ] [ 0.492212 0.667244 0.206458 ] [ 0.505209 0.327748 0.151603 ] [ 0.006867 0.848414 0.697481 ] [ 0.818629 0.323921 0.631222 ] [ 0.329704 0.51441 0.123453 ] [ 0.840145 0.839356 0.779484 ] [ 0.827161 0.490381 0.43319 ] [ 0.158453 0.151586 0.302519 ] [ 0.509619 0.336781 0.43319 ] [ 0.667244 0.492212 0.793542 ] [ 0.178748 0.517805 0.483709 ] [ 0.339056 0.821252 0.483709 ] [ 0.840968 0.002177 0.140264 ] [ 0.663219 0.172839 0.43319 ] [ 0.507788 0.175032 0.793542 ] [ 0.336781 0.509619 0.56681 ] [ 0.817317 0.326184 0.350081 ] [ 0.158332 0 0.5 ] [ 0.166381 0.509169 0.929274 ] [ 0.673816 0.491133 0.350081 ] [ 0.815295 0.48559 0.876547 ] [ 0.849563 0.84225 0.942274 ] [ 0.341276 0.820904 0.765303 ] [ 0.508064 0.340305 0.712383 ] [ 0.848414 0.006867 0.302519 ] [ 0.159855 0.99921 0.220516 ] [ 0.15775 0.007313 0.942274 ] [ 0.841547 0.993133 0.697481 ] [ 0.992061 0.839689 0.581795 ] [ 0.824968 0.332756 0.793542 ] [ 0.672252 0.177461 0.151603 ] [ 0.323199 0.506602 0.010849 ] [ 0.508867 0.182683 0.350081 ] [ 0.670296 0.184705 0.876547 ] [ 0.167759 0.659695 0.287617 ] [ 0.494791 0.822539 0.848397 ] [ 0.520372 0.179096 0.234697 ] [ 0.839356 0.840145 0.220516 ] [ 0.997823 0.838791 0.140264 ] [ 0.150437 0.992687 0.057726 ] [ 0.99921 0.159855 0.779484 ] [ 0.490381 0.827161 0.56681 ] [ 0.002177 0.840968 0.859736 ] [ 0.993133 0.841547 0.302519 ] [ 0.160311 0.152372 0.581795 ] [ 0.822539 0.494791 0.151603 ] [ 0.151586 0.158453 0.697481 ] [ 0.84225 0.849563 0.057726 ] [ 0.172839 0.663219 0.56681 ] [ 0.482195 0.660944 0.483709 ] [ 0.992687 0.150437 0.942274 ] [ 0.816597 0.493398 0.989151 ] [ 0.839689 0.992061 0.418205 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" "O" "O" "O" ] } "a" { "source-value" 10.20827266 "source-unit" "angstrom" } "c" { "source-value" 30.78914979 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.463771382528736 "source-unit" "eV" } }