{ "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" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 8.81595 8.225249 7.859156 7.59317 7.384137 7.211917 7.065466 6.938065 6.825325 6.724217 6.632564 6.548746 6.471531 6.399952 6.333243 6.270783 6.212064 6.156661 6.104221 6.054443 6.007069 5.961878 5.918678 5.8773 5.849131 5.819484 5.788196 5.755074 5.71989 5.68237 5.642181 5.598914 5.55206 5.500968 5.444795 5.382418 5.312294 5.232222 5.138906 5.02708 4.887536 4.70184 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.815950000000001e-10 8.225249e-10 7.859156e-10 7.59317e-10 7.384137e-10 7.211917e-10 7.065466e-10 6.938065e-10 6.825325000000001e-10 6.724217000000001e-10 6.632564e-10 6.548746000000001e-10 6.471531e-10 6.399952e-10 6.333243000000001e-10 6.270783e-10 6.212064e-10 6.156661e-10 6.104221e-10 6.054443000000001e-10 6.007069e-10 5.961878e-10 5.918678e-10 5.8773e-10 5.849131000000001e-10 5.819484e-10 5.788196e-10 5.755074e-10 5.719890000000001e-10 5.68237e-10 5.642181000000001e-10 5.598913999999999e-10 5.552060000000001e-10 5.500968e-10 5.444795e-10 5.382418e-10 5.312293999999999e-10 5.232222000000001e-10 5.138906000000001e-10 5.02708e-10 4.887536e-10 4.70184e-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" [ 0.632032 0.989368 1.26369 1.48524 1.66889 1.82362 1.95542 2.0685 2.16601 2.25033 2.32333 2.3865 2.44105 2.48798 2.52812 2.56218 2.59075 2.61436 2.63344 2.64838 2.65952 2.66717 2.67159 2.67301 2.67233 2.67011 2.66603 2.65969 2.65059 2.63807 2.6213 2.59917 2.57019 2.53232 2.48268 2.41711 2.32931 2.2094 2.04082 1.79366 1.40758 0.739052 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.0126268939974657e-19 1.5851422789676545e-19 2.024654573938752e-19 2.3796168042769917e-19 2.673856540686912e-19 2.921761329223296e-19 3.132928207844736e-19 3.3141023401248e-19 3.470330582419008e-19 3.605426115084864e-19 3.722385008403264e-19 3.8235945055392e-19 3.9109932402038405e-19 3.986183389017984e-19 4.050494758576896e-19 4.1050648942813446e-19 4.1508390803376003e-19 4.1886664703546882e-19 4.2192360002795517e-19 4.2431725189943043e-19 4.2610207665500162e-19 4.273277417699136e-19 4.2803590383630726e-19 4.282634129164608e-19 4.2815446490624644e-19 4.2779878169642884e-19 4.2714509363514246e-19 4.261293136575552e-19 4.246713329326272e-19 4.2266540780338562e-19 4.1997855761030403e-19 4.164329407484736e-19 4.1178983290139527e-19 4.057223900384256e-19 3.9776918529277444e-19 3.8726371319018884e-19 3.731966024595648e-19 3.5398490259955204e-19 3.2697540912610563e-19 2.8737601176641283e-19 2.2551917679056643e-19 1.1840918359554816e-19 ] } }