{ "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" [ 14.3431 13.382064 12.786452 12.353709 12.013625 11.733434 11.495166 11.287893 11.104471 10.939974 10.790859 10.654494 10.528868 10.412414 10.303883 10.202264 10.106731 10.016594 9.931278 9.850291 9.773217 9.699694 9.629409 9.56209 9.51626 9.468026 9.417122 9.363234 9.305991 9.244947 9.179562 9.109169 9.032939 8.949815 8.858424 8.756939 8.642851 8.512577 8.360757 8.178821 7.951788 7.64967 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.43431e-09 1.3382064e-09 1.2786452e-09 1.2353709000000001e-09 1.2013625e-09 1.1733434e-09 1.1495166e-09 1.1287893000000002e-09 1.1104471000000001e-09 1.0939974e-09 1.0790859e-09 1.0654494e-09 1.0528867999999999e-09 1.0412414e-09 1.0303883e-09 1.0202264e-09 1.0106731e-09 1.0016594e-09 9.931278000000002e-10 9.850291e-10 9.773217e-10 9.699694e-10 9.629409e-10 9.56209e-10 9.516260000000001e-10 9.468026e-10 9.417122000000001e-10 9.363234e-10 9.305991000000001e-10 9.244947e-10 9.179562000000001e-10 9.109169e-10 9.032939000000001e-10 8.949814999999999e-10 8.858424e-10 8.756938999999999e-10 8.642851e-10 8.512577000000001e-10 8.360756999999999e-10 8.178820999999999e-10 7.951788e-10 7.649670000000001e-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" [ 0.950633 1.42494 1.84179 2.22385 2.58097 2.9155 3.23108 3.52773 3.80638 4.06759 4.31194 4.53991 4.75089 4.94476 5.12214 5.28271 5.42556 5.5504 5.6569 5.74473 5.8135 5.86285 5.89323 5.90349 5.89833 5.88094 5.84784 5.79442 5.7148 5.6004 5.43949 5.21558 4.9049 4.47209 3.8629 2.99122 1.71188 -0.231582 -3.33341 -8.64878 -18.7792 -41.8498 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.5230819675609664e-19 2.2830055540427525e-19 2.950872878423232e-19 3.5630004781660803e-19 4.1351697929861765e-19 4.6711459379424e-19 5.176760835934464e-19 5.652046530494784e-19 6.098493045880705e-19 6.516997600999872e-19 6.9084894582923525e-19 7.273737662536128e-19 7.611764885992513e-19 7.922378867467008e-19 8.206572956464512e-19 8.463834456466368e-19 8.692705386747649e-19 8.89272111608832e-19 9.063352926203521e-19 9.204072098808384e-19 9.3142537850208e-19 9.39332120125728e-19 9.441995326997184e-19 9.458433659126592e-19 9.450166427763264e-19 9.422304576327552e-19 9.369272530179072e-19 9.283684255095936e-19 9.15611895254784e-19 8.97282994712832e-19 8.715023707075393e-19 8.356280339912065e-19 7.85851610736192e-19 7.165078044113471e-19 6.18904806848832e-19 4.792462751669377e-19 2.742734113615104e-19 -3.7103526619810565e-20 -5.340711569540928e-19 -1.3856873114442626e-18 -3.008759519732736e-18 -6.7050771145155845e-18 ] } }