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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54327_bgbmin.cif
# energy = 0.055596
#FD = 27.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.4442
_cell_length_b           6.4442
_cell_length_c           8.6522
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23029 0.13776 0.40879
O O_11_1 0.01705 0.26480 0.44435
O O_11_2 0.21625 0.00000 0.25000
O O_12_1 0.41732 0.30666 0.39716
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.055596

_iza_sc_FrameworkDensity = 27.831517

_iza_sc_avgTD10 = 1279.400

loop_
_iza_sc_CoordinationSequence
1 4 11 26 50 80 117 164 214 268 341 414 483 573 669 764 
1 4 12 28 50 84 122 156 214 288 334 396 498 580 658 764

loop_
_iza_sc_VertexSymbols
4.8_{5}.6.6_{2}.6.6_{2}
6.6.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 12 6.444181013 8.652222243 0.230292629 0.137755725 0.408788876 0.017052064 0.264801116 0.444345330 0.216245473 0.417316503 0.306658272 0.397155365 0.055596199
# Graph Descriptor
# 112
# 2
# 0 8 
# 3
# 0 6 0
# 0 15 0
# 0 0 1

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112_2_54327 Dupes Run TOTOPOL

CIF file