{ "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" [ 9.35116 8.724598 8.336281 8.054147 7.832424 7.64975 7.494407 7.359273 7.239688 7.132442 7.035224 6.946319 6.864415 6.788491 6.717733 6.651481 6.589197 6.530431 6.474807 6.422007 6.371757 6.323823 6.278 6.23411 6.204231 6.172784 6.139597 6.104464 6.067144 6.027346 5.984717 5.938824 5.889125 5.834932 5.775348 5.709184 5.634803 5.549871 5.45089 5.332275 5.184259 4.98729 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.351160000000001e-10 8.724598e-10 8.336281e-10 8.054147000000001e-10 7.832424e-10 7.64975e-10 7.494407e-10 7.359273e-10 7.239688000000001e-10 7.132442e-10 7.035224000000001e-10 6.946319e-10 6.864415e-10 6.788491e-10 6.717733000000001e-10 6.651481e-10 6.589197e-10 6.530431e-10 6.474807e-10 6.422007e-10 6.371757e-10 6.323823000000001e-10 6.277999999999999e-10 6.23411e-10 6.204231000000001e-10 6.172784000000001e-10 6.139597e-10 6.104464e-10 6.067144e-10 6.027346e-10 5.984717e-10 5.938824000000001e-10 5.889125000000001e-10 5.834932e-10 5.775348000000001e-10 5.709183999999999e-10 5.634803e-10 5.549871000000001e-10 5.45089e-10 5.332275000000001e-10 5.184259e-10 4.98729e-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" [ -1.57897 -1.41769 -1.28661 -1.17569 -1.07963 -0.995275 -0.92054 -0.853972 -0.794499 -0.741306 -0.693752 -0.651321 -0.613587 -0.580199 -0.550856 -0.5253 -0.503311 -0.484692 -0.469275 -0.456916 -0.447489 -0.440879 -0.436981 -0.435701 -0.436326 -0.438393 -0.442224 -0.448002 -0.456377 -0.468254 -0.484743 -0.507271 -0.537743 -0.578816 -0.634345 -0.710145 -0.815392 -0.965251 -1.18639 -1.52993 -2.10657 -3.20436 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -2.529788818944576e-19 -2.271389773541952e-19 -2.0613764620874883e-19 -1.883663031308352e-19 -1.7297579451143043e-19 -1.5946063362667202e-19 -1.4748676665112322e-19 -1.3682139732178175e-19 -1.2729277230489793e-19 -1.1877031420587648e-19 -1.1115132350332418e-19 -1.043531278836077e-19 -9.830747462268097e-20 -9.295812732115393e-20 -8.825686046274049e-20 -8.4162337890624e-20 -8.063931171914688e-20 -7.765621906887936e-20 -7.518614337259201e-20 -7.320601328694528e-20 -7.169564138651712e-20 -7.063660264016833e-20 -7.001207419338048e-20 -6.980699558591809e-20 -6.990713162471808e-20 -7.023830153223744e-20 -7.085209539566593e-20 -7.177783304716416e-20 -7.311965596708416e-20 -7.502256113960832e-20 -7.766439016964544e-20 -8.127377366098369e-20 -8.615592625988544e-20 -9.273654629449729e-20 -1.0163327285213762e-19 -1.1377777163780162e-19 -1.3064019991873537e-19 -1.5465025854038208e-19 -1.9008063211509121e-19 -2.451218077460544e-19 -3.3750972040786564e-19 -5.133950676626688e-19 ] } }