{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "instance-id" 1 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "a" { "source-value" [ 8.47335 7.905604 7.553738 7.298089 7.097179 6.931652 6.790892 6.668443 6.560084 6.462905 6.374813 6.294253 6.220038 6.151241 6.087125 6.027092 5.970654 5.917405 5.867003 5.819159 5.773626 5.730191 5.68867 5.6489 5.621826 5.593331 5.563259 5.531424 5.497607 5.461545 5.422918 5.381333 5.336299 5.287193 5.233203 5.17325 5.105851 5.028891 4.939201 4.831721 4.697599 4.51912 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.473350000000001e-10 7.905604e-10 7.553738e-10 7.298089e-10 7.097179e-10 6.931652e-10 6.790892e-10 6.668443e-10 6.560084e-10 6.462905e-10 6.374813e-10 6.294253e-10 6.220038e-10 6.151241e-10 6.087125e-10 6.027092e-10 5.970654e-10 5.917405e-10 5.867003e-10 5.819159e-10 5.773626000000001e-10 5.730191e-10 5.68867e-10 5.6489e-10 5.621826e-10 5.593331e-10 5.563259e-10 5.531424000000001e-10 5.497607000000001e-10 5.461545e-10 5.422918000000001e-10 5.381333e-10 5.336299e-10 5.287193e-10 5.233203e-10 5.173250000000001e-10 5.105851000000001e-10 5.028891e-10 4.939201e-10 4.831721e-10 4.697599e-10 4.51912e-10 ] } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] ] } "cohesive-potential-energy" { "source-value" [ 0.426074 0.627875 0.845426 1.04543 1.2205 1.37935 1.52509 1.65512 1.7674 1.86228 1.94176 2.00885 2.06644 2.11626 2.15938 2.19646 2.228 2.25432 2.27566 2.29233 2.30481 2.31399 2.32002 2.32217 2.32103 2.31712 2.30954 2.29717 2.27855 2.25183 2.21459 2.1636 2.09439 2.00066 1.87317 1.69827 1.45595 1.11071 0.596606 -0.208673 -1.54341 -3.98538 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 6.82645807154916e-20 1.0059666540727498e-19 1.3545217829760839e-19 1.67496351848262e-19 1.9554565817969997e-19 2.2099623401079e-19 2.44346356274706e-19 2.6517945904660796e-19 2.8316869829316e-19 2.9837015019655197e-19 3.11104250083584e-19 3.2185325312108994e-19 3.31080188356296e-19 3.39062232346884e-19 3.45970817992692e-19 3.5191168895156397e-19 3.569649540552e-19 3.6118188295588794e-19 3.6460092789284393e-19 3.67271756341722e-19 3.6927127278095393e-19 3.7074207093096595e-19 3.7170818344126795e-19 3.7205265141757795e-19 3.7187000328130197e-19 3.71243552217408e-19 3.70029102328836e-19 3.6804720983257795e-19 3.6506395694007e-19 3.60782940974022e-19 3.5481643518900593e-19 3.4664693653224e-19 3.35558272048326e-19 3.2054107045784395e-19 3.0011492055097796e-19 2.7209285122231795e-19 2.3326890702723e-19 1.77955360915014e-19 9.558681929042039e-20 -3.34331004746682e-20 -2.47281543868194e-19 -6.38528271361092e-19 ] } }