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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_26335_bgbmin.cif
# energy = 0.620322
#FD = 28.85 T-atoms/1000 Angstroms^3

_cell_length_a           12.0157
_cell_length_b           12.0157
_cell_length_c           2.8812
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11712 0.33536 0.89211
O O_11_1 0.11504 0.26718 0.39224
O O_11_2 0.00000 0.39791 1.00000
O O_12_1 0.22715 0.41752 0.79266
Si Si2 0.32277 0.50000 1.00000
O O_22_1 0.40726 0.40726 0.26084

_iza_sc_Energy_eV_TO2 = 0.620322

_iza_sc_FrameworkDensity = 28.847922

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 62 81 107 149 199 244 283 333 403 477 542 
1 4 11 25 42 60 88 127 165 198 238 294 357 415 472 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.0
4.6_{3}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 15 12.015693150 2.881171086 0.117115966 0.335355028 0.892106547 0.322767196 0.115035927 0.267179314 0.392240275 0.397908273 0.227153861 0.417522912 0.792660401 0.407264444 0.260842025 0.620322047
# Graph Descriptor
# 111
# 2
# 0 15 
# 4
# 0 1 0
# 0 26 0
# 0 0 1
# 1 17 1

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111_2_26335 Dupes Run TOTOPOL

CIF file