/usr/share/gdis/models/diamond.dfx is in gdis-data 0.90-5build1.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 | {data file for diamond, with random hexagonal intergrowths}
{probability of cubic stacking = 70%}
INSTRUMENTAL {Header for instrumental section}
X-RAY {Simulate X-ray diffraction}
1.5418 {X-ray wavelength}
{gaussian 0.1 trim} {Instrumental broadening (much faster)}
PSEUDO-VOIGT 0.1 -0.036 0.009 0.6 TRIM {Instrumental broadening (much slower)}
STRUCTURAL {Header for structural section}
2.52 2.52 2.06 120.0 {unit cell coordinates, a, b, c, gamma}
6/MMM {hexagonal, c = cubic [111]}
2 {111 sheet, plus its mirror}
infinite {Layers are very wide in the a-b plane}
LAYER 1
CENTROSYMMETRIC
C 1 -.333333 -.166667 -.125 1.0 1.0
{C 2 .333333 .166667 .125 1.0 1.0, related to 1 by -1}
LAYER 2
CENTROSYMMETRIC
C 1 .333333 .166667 -.125 1.0 1.0
{C 2 -.333333 -.166667 .125 1.0 1.0, related to 1 by -1}
STACKING {Header for stacking description}
recursive {Statistical ensemble}
infinite {Infinite number of layers}
TRANSITIONS {Header for stacking transition data}
{Transitions from layer 1}
0.7 0.666667 0.333333 1.0 {layer 1 to layer 1}
0.3 0.0 0.0 1.0 {layer 1 to layer 2}
{Transitions from layer 2}
0.3 0.0 0.0 1.0 {layer 2 to layer 1}
0.7 -0.666667 -0.333333 1.0 {layer 2 to layer 2}
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