{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.952839 ] [ 0.333333 0.666667 0.047161 ] [ 0.333333 0.666667 0.452839 ] [ 0.666667 0.333333 0.547161 ] [ 0.033499 0.670064 0.75 ] [ 0.670064 0.636565 0.25 ] [ 0.636565 0.966501 0.75 ] [ 0.363435 0.033499 0.25 ] [ 0.966501 0.329936 0.25 ] [ 0.329936 0.363435 0.75 ] [ 0.872392 0.480223 0.75 ] [ 0.162777 0.963337 0.25 ] [ 0.441527 0.142345 0.085802 ] [ 0.199439 0.162777 0.75 ] [ 0.60783 0.127608 0.75 ] [ 0.519777 0.39217 0.75 ] [ 0.857655 0.299182 0.085802 ] [ 0.142345 0.700818 0.585802 ] [ 0.299182 0.441527 0.585802 ] [ 0.127608 0.519777 0.25 ] [ 0.036663 0.199439 0.25 ] [ 0.963337 0.800561 0.75 ] [ 0.800561 0.837223 0.25 ] [ 0.299182 0.441527 0.914198 ] [ 0.142345 0.700818 0.914198 ] [ 0.480223 0.60783 0.25 ] [ 0.700818 0.558473 0.085802 ] [ 0.441527 0.142345 0.414198 ] [ 0.39217 0.872392 0.25 ] [ 0.857655 0.299182 0.414198 ] [ 0.700818 0.558473 0.414198 ] [ 0.837223 0.036663 0.75 ] [ 0.558473 0.857655 0.585802 ] [ 0.558473 0.857655 0.914198 ] ] } "species" { "source-value" [ "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "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" ] } "a" { "source-value" 8.46958473268 "source-unit" "angstrom" } "c" { "source-value" 7.44717587 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.3152554302777775 "source-unit" "eV" } }