{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.058575 ] [ 0.333333 0.666667 0.558575 ] [ 0.666667 0.333333 0.558575 ] [ 0.333333 0.666667 0.058575 ] [ 0.347606 0 0.406996 ] [ 0.347606 0.347606 0.906996 ] [ 0 0.652394 0.906996 ] [ 0 0.347606 0.406996 ] [ 0.652394 0.652394 0.406996 ] [ 0.652394 0 0.906996 ] [ 0.318195 0 0.65432 ] [ 0.318195 0.318195 0.15432 ] [ 0 0.681805 0.15432 ] [ 0 0.318195 0.65432 ] [ 0.681805 0.681805 0.65432 ] [ 0.681805 0 0.15432 ] [ 0 0 0.497032 ] [ 0 0 0.997032 ] [ 0 0 0.784104 ] [ 0 0 0.284104 ] [ 0.333333 0.666667 0.277296 ] [ 0.666667 0.333333 0.777296 ] [ 0.333333 0.666667 0.777296 ] [ 0.666667 0.333333 0.277296 ] [ 0.660904 0 0.707623 ] [ 0.660904 0.660904 0.207623 ] [ 0 0.339096 0.207623 ] [ 0 0.660904 0.707623 ] [ 0.339096 0.339096 0.707623 ] [ 0.339096 0 0.207623 ] [ 0.672466 0 0.348215 ] [ 0.672466 0.672466 0.848215 ] [ 0 0.327534 0.848215 ] [ 0 0.672466 0.348215 ] [ 0.327534 0.327534 0.348215 ] [ 0.327534 0 0.848215 ] [ 0.667364 0 0.529426 ] [ 0.667364 0.667364 0.029426 ] [ 0 0.332636 0.029426 ] [ 0 0.667364 0.529426 ] [ 0.332636 0.332636 0.529426 ] [ 0.332636 0 0.029426 ] [ 0.672724 0.523943 0.844065 ] [ 0.476057 0.148781 0.844065 ] [ 0.851219 0.327276 0.844065 ] [ 0.148781 0.672724 0.344065 ] [ 0.327276 0.476057 0.344065 ] [ 0.523943 0.851219 0.344065 ] [ 0.672724 0.148781 0.344065 ] [ 0.523943 0.672724 0.844065 ] [ 0.148781 0.476057 0.844065 ] [ 0.851219 0.523943 0.344065 ] [ 0.476057 0.327276 0.344065 ] [ 0.327276 0.851219 0.844065 ] [ 0.667263 0.815902 0.029845 ] [ 0.184098 0.851362 0.029845 ] [ 0.148638 0.332737 0.029845 ] [ 0.851362 0.667263 0.529845 ] [ 0.332737 0.184098 0.529845 ] [ 0.815902 0.148638 0.529845 ] [ 0.667263 0.851362 0.529845 ] [ 0.815902 0.667263 0.029845 ] [ 0.851362 0.184098 0.029845 ] [ 0.148638 0.815902 0.529845 ] [ 0.184098 0.332737 0.529845 ] [ 0.332737 0.148638 0.029845 ] [ 0.820212 0 0.357978 ] [ 0.820212 0.820212 0.857978 ] [ 0 0.179788 0.857978 ] [ 0 0.820212 0.357978 ] [ 0.179788 0.179788 0.357978 ] [ 0.179788 0 0.857978 ] [ 0.809445 0 0.7165 ] [ 0.809445 0.809445 0.2165 ] [ 0 0.190555 0.2165 ] [ 0 0.809445 0.7165 ] [ 0.190555 0.190555 0.7165 ] [ 0.190555 0 0.2165 ] [ 0.518738 0 0.529319 ] [ 0.518738 0.518738 0.029319 ] [ 0 0.481262 0.029319 ] [ 0 0.518738 0.529319 ] [ 0.481262 0.481262 0.529319 ] [ 0.481262 0 0.029319 ] [ 0.48732 0.149093 0.202106 ] [ 0.850907 0.338227 0.202106 ] [ 0.661773 0.51268 0.202106 ] [ 0.338227 0.48732 0.702106 ] [ 0.51268 0.850907 0.702106 ] [ 0.149093 0.661773 0.702106 ] [ 0.48732 0.338227 0.702106 ] [ 0.149093 0.48732 0.202106 ] [ 0.338227 0.850907 0.202106 ] [ 0.661773 0.149093 0.702106 ] [ 0.850907 0.51268 0.702106 ] [ 0.51268 0.661773 0.202106 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 9.36296542566 "source-unit" "angstrom" } "c" { "source-value" 17.64879755 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.6861630448958325 "source-unit" "eV" } }