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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_2054_bgbmin.cif
# energy = 2.221841
#FD = 32.38 T-atoms/1000 Angstroms^3

_cell_length_a           7.7336
_cell_length_b           7.7336
_cell_length_c           7.1553
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41686 0.17243 0.37902
O O_11_1 0.20698 0.00000 0.50000
O O_11_2 0.58632 0.17263 1.00000
O O_11_3 0.58980 0.17961 0.50000
O O_11_4 0.36749 0.18375 0.16667

_iza_sc_Energy_eV_TO2 = 2.221841

_iza_sc_FrameworkDensity = 32.378884

_iza_sc_avgTD10 = 1189.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 62 104 153 203 262 337 414 494 597 710 804

loop_
_iza_sc_VertexSymbols
4.4.4.10_{22}.10_{16}.10_{47}

#MMJT_TO_anneal_parms 9 7.733592293 7.155272771 0.416863456 0.172425629 0.379023235 0.206980584 0.172632671 0.179607089 0.183746129 2.221840865
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 24 0
# 0 30 0
# 0 36 0
# 0 38 0

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180a_1_2054 Dupes Run TOTOPOL

CIF file