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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_795_bgbmin.cif
# energy = 1.941235
#FD = 27.72 T-atoms/1000 Angstroms^3

_cell_length_a           13.0375
_cell_length_b           13.0375
_cell_length_c           2.9407
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45961 0.11185 0.38673
O O_11_1 0.41313 0.00000 1.00000
O O_11_2 0.33381 0.00000 0.50000
O O_11_3 0.58465 0.16931 0.75000
O O_11_4 0.41439 0.20720 0.41667

_iza_sc_Energy_eV_TO2 = 1.941235

_iza_sc_FrameworkDensity = 27.720998

_iza_sc_avgTD10 = 1409.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 52 83 128 180 240 303 378 467 558 652 754 871

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 9 13.037512131 2.940710684 0.459609023 0.111846006 0.386733158 0.413134493 0.333805660 0.169309965 0.207195820 1.941234936
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 21 0
# 0 22 0
# 0 33 0
# 0 34 0

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179a_1_795 Dupes Run TOTOPOL

CIF file