{ "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" [ 9.0643 8.456959 8.080553 7.807075 7.592154 7.415083 7.264506 7.133517 7.017601 6.913644 6.819409 6.733231 6.65384 6.580245 6.511657 6.447438 6.387064 6.330101 6.276184 6.225003 6.176295 6.129831 6.085413 6.04287 6.013907 5.983426 5.951256 5.917201 5.881026 5.842449 5.801128 5.756643 5.708469 5.655938 5.598182 5.534048 5.461949 5.379622 5.283677 5.168701 5.025226 4.8343 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.064299999999999e-10 8.456959e-10 8.080553000000001e-10 7.807075e-10 7.592154e-10 7.415083e-10 7.264506e-10 7.133517e-10 7.017601e-10 6.913644e-10 6.819409e-10 6.733231000000001e-10 6.65384e-10 6.580245e-10 6.511657e-10 6.447438000000001e-10 6.387063999999999e-10 6.330101e-10 6.276184e-10 6.225003000000001e-10 6.176295e-10 6.129831e-10 6.085413000000001e-10 6.04287e-10 6.013906999999999e-10 5.983426e-10 5.951256e-10 5.917201e-10 5.881026000000001e-10 5.842449000000001e-10 5.801128e-10 5.756643000000001e-10 5.708469e-10 5.655938e-10 5.598182000000001e-10 5.534048000000001e-10 5.461949e-10 5.379622e-10 5.283677e-10 5.168701e-10 5.025226e-10 4.8343e-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 0 0 0.00264837 0.0340035 0.0899913 0.151856 0.209047 0.258112 0.29961 0.335408 0.366336 0.392945 0.415718 0.435078 0.451392 0.46498 0.476119 0.485053 0.491995 0.497132 0.50063 0.502634 0.503276 0.502972 0.501986 0.500183 0.497401 0.493433 0.488021 0.480831 0.471432 0.459252 0.443518 0.423161 0.396661 0.36059 0.30556 0.214291 0.0546627 -0.237938 -0.80968 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 0.0 0.0 0.0 4.243156497228096e-22 5.44796127253728e-21 1.4418195693539904e-20 2.433001329282048e-20 3.349302160483776e-20 4.1354101194792965e-20 4.80028137357888e-20 5.3738285602928643e-20 5.869349745573888e-20 6.29567292260256e-20 6.660536604457344e-20 6.970717998244224e-20 7.232097092161536e-20 7.44980085139584e-20 7.628267305186753e-20 7.771405764489025e-20 7.882628865504961e-20 7.964932678515456e-20 8.020976816711041e-20 8.053084436191873e-20 8.063370410097408e-20 8.058499793170176e-20 8.04270233168909e-20 8.013815087216065e-20 7.969242533625408e-20 7.905668165312064e-20 7.818958366594368e-20 7.703761867558849e-20 7.553173286969856e-20 7.358028174556416e-20 7.105941705039744e-20 6.779786610343488e-20 6.355209805831488e-20 5.77728867694272e-20 4.89561088251648e-20 3.433320302478528e-20 8.757929996980417e-21 -3.8121870079991046e-20 -1.297250366329344e-19 ] } }