{ "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" [ 7.37634 6.882098 6.575786 6.353235 6.178336 6.03424 5.911703 5.805107 5.710777 5.626179 5.549492 5.479362 5.414755 5.354865 5.29905 5.246789 5.197658 5.151303 5.107426 5.065776 5.026138 4.988327 4.952181 4.91756 4.893991 4.869185 4.843007 4.815293 4.785855 4.754461 4.720835 4.684634 4.645431 4.602682 4.555682 4.503491 4.444818 4.377822 4.299744 4.206179 4.089422 3.93405 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 7.37634e-10 6.882098e-10 6.575786e-10 6.353235e-10 6.178336e-10 6.03424e-10 5.911703e-10 5.805107e-10 5.710777e-10 5.626179e-10 5.549492e-10 5.479362e-10 5.414755000000001e-10 5.354865e-10 5.29905e-10 5.246789e-10 5.197658e-10 5.151303000000001e-10 5.107426e-10 5.065776e-10 5.026138000000001e-10 4.988327000000001e-10 4.952181000000001e-10 4.91756e-10 4.893991e-10 4.869185e-10 4.843007e-10 4.815293e-10 4.785855e-10 4.754461e-10 4.720835000000001e-10 4.684634e-10 4.6454310000000004e-10 4.602682e-10 4.555682e-10 4.503491000000001e-10 4.444818e-10 4.3778220000000004e-10 4.2997439999999997e-10 4.206179e-10 4.089422e-10 3.93405e-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" [ -0.256227 -0.0656234 0.0821844 0.202781 0.30431 0.391666 0.468094 0.535899 0.596816 0.662919 0.784472 0.89581 0.984235 1.06109 1.13814 1.22352 1.32694 1.48399 2.18573 2.33262 2.40091 2.43717 2.45484 2.45992 2.45776 2.45103 2.43932 2.42273 2.40526 2.37759 2.33592 2.28049 2.21102 2.12535 2.01899 1.88488 1.71233 1.48444 1.17203 0.719708 0.00670129 -1.29209 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -4.105209090177216e-20 -1.0514027725740673e-20 1.3167392427447554e-20 3.248909773424448e-20 4.875583674756481e-20 6.275181083622529e-20 7.499692631367552e-20 8.586048489100993e-20 9.562046421193728e-20 1.0621133232841153e-19 1.2568626980722175e-19 1.435245838678848e-19 1.576918306373088e-19 1.7000535905646721e-19 1.823501299197312e-19 1.960295139081216e-19 2.1259922452043521e-19 2.377614083500992e-19 3.501925505381184e-19 3.737269229210496e-19 3.846681870644928e-19 3.9047767949151363e-19 3.933087255804672e-19 3.941226313038336e-19 3.937765611537408e-19 3.926982962879424e-19 3.908221474649856e-19 3.8816413645107844e-19 3.8536513389454086e-19 3.8093191118478724e-19 3.7425564120591364e-19 3.653747761968192e-19 3.542444552121216e-19 3.40518608101728e-19 3.234778575628992e-19 3.019910669013504e-19 2.743455093094464e-19 2.378335062980352e-19 1.877799064876224e-19 1.1530993314027264e-19 1.0736650167200833e-21 -2.070156389969472e-19 ] } }