{ "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" [ 8.76857 8.181043 7.816917 7.55236 7.34445 7.173156 7.027492 6.900776 6.788641 6.688077 6.596915 6.513549 6.436748 6.365554 6.299203 6.237079 6.178675 6.12357 6.071412 6.021901 5.974782 5.929834 5.886866 5.84571 5.817692 5.788205 5.757085 5.724141 5.689146 5.651828 5.611855 5.568821 5.522219 5.471401 5.41553 5.353489 5.283742 5.2041 5.111286 5.000061 4.861267 4.67657 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.768570000000001e-10 8.181043000000001e-10 7.816917e-10 7.55236e-10 7.34445e-10 7.173156e-10 7.027492e-10 6.900776e-10 6.788641e-10 6.688077e-10 6.596915e-10 6.513549e-10 6.436748e-10 6.365554000000001e-10 6.299203e-10 6.237079e-10 6.178675e-10 6.12357e-10 6.071412e-10 6.021901e-10 5.974782e-10 5.929834e-10 5.886866e-10 5.845710000000001e-10 5.817692e-10 5.788205e-10 5.757085e-10 5.724141000000001e-10 5.689146000000001e-10 5.651828000000001e-10 5.611855e-10 5.568821e-10 5.522219e-10 5.471401000000001e-10 5.415530000000001e-10 5.353489e-10 5.283742e-10 5.204100000000001e-10 5.111286e-10 5.000061e-10 4.861267e-10 4.67657e-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" [ 0.567896 0.872212 1.11514 1.32148 1.50045 1.65703 1.79456 1.91559 2.02214 2.11588 2.19823 2.27037 2.33333 2.38798 2.43511 2.47536 2.50935 2.53757 2.56049 2.57851 2.59201 2.60131 2.60669 2.60843 2.6076 2.60487 2.59985 2.59204 2.58079 2.5653 2.5445 2.517 2.48091 2.43365 2.37155 2.28932 2.17894 2.02776 1.81459 1.50103 1.0094 0.154156 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 9.098696942458368e-20 1.3974376747812096e-19 1.786651236918912e-19 2.1172443608547842e-19 2.4039859106793605e-19 2.6548547259642243e-19 2.875202076622848e-19 3.069113513038272e-19 3.239825431984512e-19 3.3900134684183045e-19 3.5219527131411845e-19 3.6375337345656964e-19 3.7384067746112643e-19 3.8259657269379845e-19 3.901476311076288e-19 3.9659639200634877e-19 4.0204219034044802e-19 4.0656353276434562e-19 4.1023572157921924e-19 4.1312284384990084e-19 4.1528578228798083e-19 4.167758065453248e-19 4.1763777756731523e-19 4.179165562993344e-19 4.1778357563980803e-19 4.173461814223296e-19 4.1654188875868803e-19 4.152905888178432e-19 4.134881401194432e-19 4.1100636853382405e-19 4.076738411625601e-19 4.0326785545536e-19 3.9748560003089286e-19 3.89913713320992e-19 3.79964196505824e-19 3.6678949815298563e-19 3.491046726125952e-19 3.248829664593408e-19 2.907293674337472e-19 2.404915173119424e-19 1.6172370810355202e-19 2.469851391560448e-20 ] } }