{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.747793 0.081126 0.416667 ] [ 0 0.41446 0.25 ] [ 0.333333 0.666667 0.166667 ] [ 0.252207 0.333333 0.083333 ] [ 0.41446 0 0.25 ] [ 0.666667 0.918874 0.083333 ] [ 0 0 0 ] [ 0.918874 0.252207 0.916667 ] [ 0.41446 0.41446 0.75 ] [ 0.666667 0.747793 0.583333 ] [ 1 0 0.5 ] [ 0.918874 0.666667 0.416667 ] [ 0.081126 0.333333 0.583333 ] [ 0.333333 0.252207 0.416667 ] [ 0.666667 0.333333 0.333333 ] [ 0.58554 0.58554 0.25 ] [ 0.081126 0.747793 0.083333 ] [ 0.333333 0.081126 0.916667 ] [ 0.666667 0.333333 0.833333 ] [ 0.58554 0 0.75 ] [ 0.747793 0.666667 0.916667 ] [ 0 0.58554 0.75 ] [ 0.333333 0.666667 0.666667 ] [ 0.252207 0.918874 0.583333 ] [ 0 0 0.138843 ] [ 0.666667 0.333333 0.972176 ] [ 0 0 0.361157 ] [ 0.666667 0.333333 0.19449 ] [ 0.666667 0.333333 0.472176 ] [ 0.333333 0.666667 0.30551 ] [ 0.666667 0.333333 0.69449 ] [ 0.333333 0.666667 0.527824 ] [ 0.333333 0.666667 0.80551 ] [ 0 0 0.638843 ] [ 0.333333 0.666667 0.027824 ] [ 0 0 0.861157 ] [ 0.044021 0.377354 0.416667 ] [ 0.955979 0.333333 0.083333 ] [ 0 0.710688 0.25 ] [ 0.666667 0.622646 0.083333 ] [ 0.710688 0 0.25 ] [ 0.622646 0.955979 0.916667 ] [ 0.710688 0.710688 0.75 ] [ 0.622646 0.666667 0.416667 ] [ 0.666667 0.044021 0.583333 ] [ 0.333333 0.955979 0.416667 ] [ 0.377354 0.333333 0.583333 ] [ 0.289312 0.289312 0.25 ] [ 0.377354 0.044021 0.083333 ] [ 0.289312 0 0.75 ] [ 0.333333 0.377354 0.916667 ] [ 0 0.289312 0.75 ] [ 0.044021 0.666667 0.916667 ] [ 0.955979 0.622646 0.583333 ] [ 0.858444 0.339848 0.150703 ] [ 0.814738 0.006515 0.317369 ] [ 0.016963 0.181292 0.423894 ] [ 0.847959 0.350296 0.409439 ] [ 0.481405 0.141556 0.150703 ] [ 0.141556 0.481405 0.349297 ] [ 0.983037 0.164329 0.076106 ] [ 0.830996 0.514626 0.257228 ] [ 0.169004 0.68363 0.242772 ] [ 0.326818 0.47489 0.984036 ] [ 0.673182 0.148072 0.515964 ] [ 0.152041 0.502337 0.090561 ] [ 0.514626 0.830996 0.242772 ] [ 0.993485 0.185262 0.817369 ] [ 0.339848 0.858444 0.349297 ] [ 0.497663 0.649704 0.090561 ] [ 0.835671 0.818708 0.076106 ] [ 0.68363 0.169004 0.257228 ] [ 0.52511 0.851928 0.984036 ] [ 0.185262 0.191777 0.182631 ] [ 0.818708 0.983037 0.923894 ] [ 0.649704 0.152041 0.909439 ] [ 0.851928 0.326818 0.015964 ] [ 0.808223 0.993485 0.182631 ] [ 0.52511 0.673182 0.484036 ] [ 0.481405 0.339848 0.650703 ] [ 0.68363 0.514626 0.757228 ] [ 0.514626 0.68363 0.742772 ] [ 0.148072 0.47489 0.484036 ] [ 0.808223 0.814738 0.682631 ] [ 0.649704 0.497663 0.409439 ] [ 0.497663 0.847959 0.590561 ] [ 0.835671 0.016963 0.576106 ] [ 0.993485 0.808223 0.317369 ] [ 0.339848 0.481405 0.849297 ] [ 0.818708 0.835671 0.423894 ] [ 0.181292 0.164329 0.576106 ] [ 0.660152 0.518595 0.150703 ] [ 0.006515 0.191777 0.682631 ] [ 0.164329 0.983037 0.423894 ] [ 0.502337 0.152041 0.409439 ] [ 0.350296 0.502337 0.590561 ] [ 0.191777 0.185262 0.317369 ] [ 0.851928 0.52511 0.515964 ] [ 0.485374 0.31637 0.257228 ] [ 0.31637 0.485374 0.242772 ] [ 0.518595 0.660152 0.349297 ] [ 0.47489 0.326818 0.515964 ] [ 0.191777 0.006515 0.817369 ] [ 0.148072 0.673182 0.984036 ] [ 0.350296 0.847959 0.090561 ] [ 0.181292 0.016963 0.076106 ] [ 0.814738 0.808223 0.817369 ] [ 0.47489 0.148072 0.015964 ] [ 0.31637 0.830996 0.742772 ] [ 0.164329 0.181292 0.923894 ] [ 0.502337 0.350296 0.909439 ] [ 0.660152 0.141556 0.650703 ] [ 0.006515 0.814738 0.182631 ] [ 0.485374 0.169004 0.757228 ] [ 0.847959 0.497663 0.909439 ] [ 0.326818 0.851928 0.484036 ] [ 0.673182 0.52511 0.015964 ] [ 0.830996 0.31637 0.757228 ] [ 0.169004 0.485374 0.742772 ] [ 0.016963 0.835671 0.923894 ] [ 0.858444 0.518595 0.650703 ] [ 0.518595 0.858444 0.849297 ] [ 0.152041 0.649704 0.590561 ] [ 0.983037 0.818708 0.576106 ] [ 0.185262 0.993485 0.682631 ] [ 0.141556 0.660152 0.849297 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.92990361 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }