{ "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" [ 8.31237 7.75541 7.410229 7.159437 6.962344 6.799962 6.661876 6.541753 6.435453 6.34012 6.253702 6.174672 6.101867 6.034378 5.971479 5.912587 5.857221 5.804984 5.755539 5.708604 5.663937 5.621327 5.580594 5.54158 5.502138 5.461493 5.41957 5.376284 5.331544 5.285251 5.23729 5.187539 5.135858 5.082091 5.026063 4.967575 4.906402 4.842285 4.774925 4.703979 4.629041 4.549637 4.465199 4.375046 4.278347 4.174079 4.060953 3.937324 3.801041 3.649214 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.31237e-10 7.755410000000001e-10 7.410229000000001e-10 7.159437e-10 6.962344e-10 6.799962000000001e-10 6.661876e-10 6.541753000000001e-10 6.435453e-10 6.34012e-10 6.253701999999999e-10 6.174672000000001e-10 6.101867e-10 6.034378000000001e-10 5.971479000000001e-10 5.912587000000001e-10 5.857221000000001e-10 5.804984e-10 5.755538999999999e-10 5.708604000000001e-10 5.663937e-10 5.621327e-10 5.580593999999999e-10 5.54158e-10 5.502138000000001e-10 5.461493e-10 5.41957e-10 5.376284e-10 5.331544e-10 5.285251e-10 5.23729e-10 5.187539e-10 5.135858e-10 5.082091000000001e-10 5.026062999999999e-10 4.967575e-10 4.906402e-10 4.842285e-10 4.774924999999999e-10 4.703979e-10 4.629041e-10 4.549637e-10 4.4651990000000005e-10 4.3750460000000006e-10 4.278347e-10 4.174079e-10 4.0609529999999997e-10 3.937324e-10 3.801041e-10 3.6492140000000005e-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" [ 1.97624 2.43609 2.67061 2.84417 2.98696 3.11517 3.2228 3.30935 3.37831 3.43243 3.47458 3.50731 3.53236 3.55095 3.56436 3.57427 3.58194 3.58791 3.59246 3.59588 3.59849 3.60049 3.60189 3.60243 3.60167 3.5987 3.59217 3.58041 3.56145 3.53325 3.49398 3.44171 3.37419 3.28869 3.18188 3.04895 2.88322 2.67642 2.41946 2.10172 1.70902 1.22197 0.619757 -0.120784 -1.04121 -2.20049 -3.71846 -5.73948 -8.42259 -12.0853 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 3.16628555117616e-19 3.90304647632106e-19 4.2787889405267394e-19 4.55686271712378e-19 4.78563751869264e-19 4.99105258493778e-19 5.1634948560552e-19 5.3021632437279e-19 5.41264934440854e-19 5.49935914384062e-19 5.56689088896372e-19 5.619330130194539e-19 5.65946465487624e-19 5.689249118502299e-19 5.71073430716424e-19 5.72661187760718e-19 5.738900572389959e-19 5.748465566894939e-19 5.755755470579639e-19 5.76123491466792e-19 5.76541659568266e-19 5.76862094895066e-19 5.770863996238259e-19 5.771729171620619e-19 5.77051151737878e-19 5.765753052775799e-19 5.755290839355779e-19 5.736449242139939e-19 5.706071973159299e-19 5.660890592080499e-19 5.597973115663319e-19 5.51422734300414e-19 5.406048376676459e-19 5.26906227446946e-19 5.09793378819192e-19 4.8849564482343e-19 4.61942771468148e-19 4.2880975867702795e-19 3.8764022788976394e-19 3.3673266752104793e-19 2.73815191103868e-19 1.9578117814489798e-19 9.929601841579379e-20 -1.93517302561056e-20 -1.6682023330871398e-19 -3.5255736613506596e-19 -5.95762972646364e-19 -9.19566074731032e-19 -1.3494476895762059e-18 -1.93627852748802e-18 ] } }