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CIF file

# This CIF file was created by TO_anneal version 1.009

data_161_2_5322_bgbmin.cif
# energy = 0.000054
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           12.0977
_cell_length_b           12.0977
_cell_length_c           14.8166
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41665 0.08333 0.00000
O O_12_1 0.47014 0.23508 0.01118
O O_12_2 0.52529 0.05060 0.03194
O O_12_3 0.29022 0.28575 0.06178
O O_12_4 0.29022 0.00450 0.06179
Si Si2 0.41666 0.33335 0.00001

_iza_sc_Energy_eV_TO2 = 0.000054

_iza_sc_FrameworkDensity = 19.169997

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 19 12.097650756 14.816571970 0.416646987 0.083328558 0.416662630 0.333348918 0.000009851 0.470143384 0.235080213 0.011182473 0.525286433 0.050600944 0.031936941 0.290219353 0.285749366 0.061782809 0.290217592 0.004502123 0.061785906 0.000053841
# Graph Descriptor
# 161
# 2
# 0 0 
# 4
# 0 0 1
# 0 2 1
# 0 7 1
# 0 14 1

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161_2_5322 Dupes Run TOTOPOL

CIF file