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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179_1_19_bgbmin.cif
# energy = 0.973452
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.3199
_cell_length_b           4.3199
_cell_length_c           22.2749
_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 1.00000 0.38528 0.03073
O O_11_1 0.93629 1.00000 0.00000
O O_11_2 0.63483 0.39123 0.02439
O O_11_3 0.32030 0.67970 0.08333

_iza_sc_Energy_eV_TO2 = 0.973452

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1027.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 4.319938794 22.274947217 0.999999976 0.385283857 0.030731974 0.936293027 0.634831361 0.391230530 0.024385593 0.679704867 0.973452450
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 9 0
# 0 10 0
# 0 27 0

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179_1_19 Dupes Run TOTOPOL

CIF file