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comparison test-data/diamond_out.cell @ 0:53df1118d404 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:15:39 +0000
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-1:000000000000 0:53df1118d404
1 #************************************************************************************
2 #* Generated by cif2cell 2.0.0 2022-03-30 10:03 *
3 #* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
4 #* *
5 #* Data obtained from COD *
6 #* None () *
7 #* Failed to get author information, No journal information *
8 #************************************************************************************
9
10 %BLOCK LATTICE_CART
11 ang # angstrom units
12 2.524370000000000 0.000000000000000 0.000000000000000
13 1.262185000000000 2.186168548551323 0.000000000000000
14 1.262185000000000 0.728722849517108 2.061139473996524
15 %ENDBLOCK LATTICE_CART
16
17 %BLOCK POSITIONS_FRAC
18 C 0.000000000000000 0.000000000000000 0.000000000000000
19 C 0.250000000000000 0.250000000000000 0.250000000000000
20 %ENDBLOCK POSITIONS_FRAC
21
22 # Commented out pseudopotential block for easy editing
23 #%BLOCK SPECIES_POT
24 # C C_00.usp
25 #%ENDBLOCK SPECIES_POT
26
27 %BLOCK SYMMETRY_OPS
28 # Symm. op. 1
29 1.000000000000000 0.000000000000000 0.000000000000000
30 0.000000000000000 1.000000000000000 0.000000000000000
31 0.000000000000000 0.000000000000000 1.000000000000000
32 0.000000000000000 0.000000000000000 0.000000000000000
33 %ENDBLOCK SYMMETRY_OPS