{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.643033 ] [ 0 0 0.502594 ] [ 0.333333 0.666667 0.143033 ] [ 0 0 0.002594 ] [ 0.755613 0.679047 0.9933 ] [ 0.144225 0.686106 0.419103 ] [ 0.320953 0.076566 0.9933 ] [ 0.582719 0.935067 0.649199 ] [ 0.686106 0.541881 0.919103 ] [ 0.320953 0.244387 0.9933 ] [ 0.935067 0.352348 0.149199 ] [ 0.369576 0.123908 0.455636 ] [ 0.245668 0.876092 0.955636 ] [ 0.417281 0.064933 0.149199 ] [ 0.268391 0.134196 0.315575 ] [ 0.731609 0.865804 0.815575 ] [ 0.502137 0.751069 0.7219 ] [ 0.352348 0.417281 0.649199 ] [ 0.755613 0.076566 0.9933 ] [ 0.865804 0.134196 0.315575 ] [ 0.935067 0.582719 0.149199 ] [ 0.865804 0.731609 0.315575 ] [ 0.064933 0.417281 0.649199 ] [ 0.369576 0.245668 0.455636 ] [ 0.123908 0.754332 0.955636 ] [ 0.134196 0.865804 0.815575 ] [ 0.876092 0.630424 0.455636 ] [ 0.458119 0.313894 0.919103 ] [ 0.754332 0.123908 0.455636 ] [ 0.144225 0.458119 0.419103 ] [ 0.076566 0.320953 0.4933 ] [ 0.679047 0.755613 0.4933 ] [ 0.647652 0.064933 0.149199 ] [ 0.541881 0.686106 0.419103 ] [ 0.313894 0.855775 0.419103 ] [ 0.248931 0.497863 0.7219 ] [ 0.352348 0.935067 0.649199 ] [ 0.751069 0.502137 0.2219 ] [ 0.582719 0.647652 0.649199 ] [ 0.076566 0.755613 0.4933 ] [ 0.244387 0.923434 0.4933 ] [ 0.679047 0.923434 0.4933 ] [ 0.541881 0.855775 0.419103 ] [ 0.313894 0.458119 0.419103 ] [ 0.244387 0.320953 0.4933 ] [ 0.417281 0.352348 0.149199 ] [ 0.248931 0.751069 0.7219 ] [ 0.923434 0.679047 0.9933 ] [ 0.855775 0.313894 0.919103 ] [ 0.497863 0.248931 0.2219 ] [ 0.123908 0.369576 0.955636 ] [ 0.458119 0.144225 0.919103 ] [ 0.686106 0.144225 0.919103 ] [ 0.134196 0.268391 0.815575 ] [ 0.630424 0.754332 0.955636 ] [ 0.245668 0.369576 0.955636 ] [ 0.923434 0.244387 0.9933 ] [ 0.754332 0.630424 0.455636 ] [ 0.876092 0.245668 0.455636 ] [ 0.630424 0.876092 0.955636 ] [ 0.855775 0.541881 0.919103 ] [ 0.064933 0.647652 0.649199 ] [ 0.647652 0.582719 0.149199 ] [ 0.751069 0.248931 0.2219 ] [ 0.351105 0.175552 0.364418 ] [ 0.285771 0.883217 0.549396 ] [ 0.175552 0.824448 0.864418 ] [ 0.285771 0.402554 0.549396 ] [ 0.824448 0.648895 0.364418 ] [ 0.714229 0.116783 0.049396 ] [ 0.883217 0.597446 0.049396 ] [ 0.714229 0.597446 0.049396 ] [ 0.597446 0.714229 0.549396 ] [ 0.402554 0.116783 0.049396 ] [ 0.175552 0.351105 0.864418 ] [ 0.116783 0.402554 0.549396 ] [ 0.597446 0.883217 0.549396 ] [ 0.824448 0.175552 0.364418 ] [ 0.116783 0.714229 0.549396 ] [ 0.402554 0.285771 0.049396 ] [ 0.883217 0.285771 0.049396 ] [ 0.648895 0.824448 0.864418 ] [ 0.580466 0.790233 0.675281 ] [ 0.419534 0.209767 0.175281 ] [ 0.790233 0.209767 0.175281 ] [ 0.209767 0.419534 0.675281 ] [ 0.790233 0.580466 0.175281 ] [ 0.209767 0.790233 0.675281 ] [ 0.078439 0.156877 0.253666 ] [ 0.333333 0.666667 0.515068 ] [ 0.921561 0.078439 0.753666 ] [ 0.921561 0.843123 0.753666 ] [ 0.842979 0.421489 0.53009 ] [ 0.157021 0.578511 0.03009 ] [ 0.421489 0.578511 0.03009 ] [ 0.156877 0.078439 0.753666 ] [ 0.578511 0.421489 0.53009 ] [ 0.421489 0.842979 0.03009 ] [ 0.666667 0.333333 0.015068 ] [ 0.078439 0.921561 0.253666 ] [ 0.843123 0.921561 0.253666 ] [ 0.578511 0.157021 0.53009 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 14.6521819652 "source-unit" "angstrom" } "c" { "source-value" 6.43755501 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.104147446666667 "source-unit" "eV" } }