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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_8051_bgbmin.cif
# energy = 0.575967
#FD = 23.10 T-atoms/1000 Angstroms^3

_cell_length_a           8.3664
_cell_length_b           8.3664
_cell_length_c           9.8949
_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 0.12721 0.12557 0.07731
O O_11_1 0.00000 0.00000 0.13315
O O_11_2 0.23822 0.00007 0.00024
O O_12_1 0.24983 0.22502 0.16336
Si Si2 0.39246 0.34608 0.10441
O O_22_1 0.29492 0.50000 0.03352
O O_22_2 0.50000 0.35717 0.25000

_iza_sc_Energy_eV_TO2 = 0.575967

_iza_sc_FrameworkDensity = 23.100929

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 6 17 41 66 100 131 174 233 282 350 395 494 565 642 
1 4 11 22 40 66 101 140 184 224 282 354 422 485 561 654

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.10_{2}
4.10_{5}.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 8.366421316 9.894892312 0.127209843 0.125567876 0.077310763 0.392456231 0.346078301 0.104413495 0.133154027 0.238218299 0.000072176 0.000243860 0.249825346 0.225019986 0.163356759 0.294921169 0.499999649 0.033521576 0.357168322 0.575966718
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 7 1
# 1 14 1

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112_2_8051 Dupes Run TOTOPOL

CIF file