out_cif_diamond
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out_cif_diamond [2009/08/31 15:01] – created johnsoevans | out_cif_diamond [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Output cif file for Diamond ====== | ||
+ | Description: | ||
+ | |||
+ | Contributed by: Pamela Whitfield | ||
+ | |||
+ | <code topas> | ||
+ | { | ||
+ | out file | ||
+ | Out_String(" | ||
+ | Out(Get(phase_name), | ||
+ | Out(Get(a), " | ||
+ | Out(Get(b), " | ||
+ | Out(Get(c), " | ||
+ | Out(Get(al), | ||
+ | Out(Get(be), | ||
+ | Out(Get(ga), | ||
+ | Out(Get(cell_volume), | ||
+ | |||
+ | Out(Get(sp_grp_char), | ||
+ | |||
+ | Out_String(" | ||
+ | Out(Get(sp_xyzs_txt), | ||
+ | |||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | load out_record out_fmt out_eqn | ||
+ | { | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | } | ||
+ | }</ | ||
out_cif_diamond.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1