{ "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" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" ] } "a" { "source-value" [ 14.1553 13.206841 12.619024 12.191944 11.856311 11.579787 11.344637 11.140077 10.959056 10.796712 10.649548 10.514967 10.390986 10.276056 10.168945 10.068656 9.974373 9.885416 9.801216 9.721289 9.645224 9.572663 9.503298 9.43686 9.369694 9.300479 9.229086 9.155374 9.079186 9.000352 8.918679 8.833957 8.745948 8.654388 8.558977 8.459377 8.355204 8.246017 8.13131 8.010493 7.882881 7.747661 7.60387 7.450347 7.285678 7.108117 6.915473 6.704943 6.472864 6.214314 5.922471 5.587472 5.194304 4.71843 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.4155300000000002e-09 1.3206841e-09 1.2619024e-09 1.2191944e-09 1.1856311000000001e-09 1.1579787e-09 1.1344637000000002e-09 1.1140077e-09 1.0959056e-09 1.0796712e-09 1.0649548e-09 1.0514967000000001e-09 1.0390986e-09 1.0276056000000002e-09 1.0168945000000002e-09 1.0068656000000001e-09 9.974373e-10 9.885415999999999e-10 9.801216e-10 9.721289e-10 9.645224e-10 9.572663e-10 9.503298e-10 9.43686e-10 9.369694000000001e-10 9.300479e-10 9.229086e-10 9.155374e-10 9.079186000000001e-10 9.000351999999999e-10 8.918679e-10 8.833957e-10 8.745948000000001e-10 8.654388000000001e-10 8.558977000000001e-10 8.459377000000001e-10 8.355204e-10 8.246017000000001e-10 8.13131e-10 8.010493e-10 7.882881000000001e-10 7.747661e-10 7.60387e-10 7.450347e-10 7.285678e-10 7.108117000000001e-10 6.915473e-10 6.704943000000001e-10 6.472864e-10 6.214314e-10 5.922471e-10 5.587472e-10 5.194304e-10 4.71843e-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" [ 0.32459 0.416238 0.481264 0.531656 0.573507 0.608011 0.636855 0.661153 0.681819 0.701544 0.718574 0.733244 0.745822 0.757174 0.767326 0.775961 0.783204 0.789164 0.793935 0.797599 0.800227 0.801883 0.802623 0.803002 0.80256 0.801132 0.798544 0.794591 0.789087 0.782967 0.774744 0.76401 0.750265 0.732898 0.711146 0.684721 0.653111 0.613783 0.565447 0.505713 0.430937 0.336901 0.218694 0.0690858 -0.122433 -0.370394 -0.692764 -1.12674 -1.73037 -2.59511 -3.8786 -5.89529 -9.31959 -15.8038 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 5.2005051363005993e-20 6.668867977828919e-20 7.710699355853759e-20 8.518068205259039e-20 9.188595148354379e-20 9.741410174149739e-20 1.0203542002460699e-19 1.0592838880990019e-19 1.092394470417246e-19 1.123997404522896e-19 1.151282472599916e-19 1.174786403820696e-19 1.1949385815231479e-19 1.213126490672316e-19 1.2293917878606838e-19 1.243226583095274e-19 1.254831148455336e-19 1.2643801211939758e-19 1.2720241059147899e-19 1.2778944811017659e-19 1.282105001295918e-19 1.2847582058018219e-19 1.2859438165109818e-19 1.286551041455268e-19 1.28584287938304e-19 1.2835549711496877e-19 1.279408538020896e-19 1.273075133786694e-19 1.264256753593158e-19 1.254451432593078e-19 1.241276734131696e-19 1.22407897014234e-19 1.20205705230801e-19 1.174232050705332e-19 1.1393815045625637e-19 1.097043987009114e-19 1.0463991836083739e-19 9.833887809464219e-20 9.05945971165398e-20 8.102415521100418e-20 6.90437192126058e-20 5.3977491017123396e-20 3.50386416795996e-20 1.106876545011972e-20 -1.96159291830522e-20 -5.93436612173796e-20 -1.109930293676376e-19 -1.80523650059316e-19 -2.7723583821745797e-19 -4.1578246046597396e-19 -6.214202292632399e-19 -9.44529588865386e-19 -1.493162933646006e-18 -2.53204790884092e-18 ] } }