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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_5266_bgbmin.cif
# energy = 0.764630
#FD = 20.83 T-atoms/1000 Angstroms^3

_cell_length_a           11.8934
_cell_length_b           11.8934
_cell_length_c           5.4313
_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 0.06455 0.39554 0.25001
O O_11_1 0.00000 0.50000 0.25025
O O_11_2 0.00000 0.34785 1.00000
O O_11_3 0.00000 0.34781 0.50000
O O_12_1 0.16163 0.50000 0.74994
Si Si2 0.28980 0.45124 0.74996
O O_22_1 0.34593 0.50000 0.50000
O O_22_2 0.34593 0.50000 1.00000
O O_22_3 0.31318 0.31318 0.74992

_iza_sc_Energy_eV_TO2 = 0.764630

_iza_sc_FrameworkDensity = 20.825643

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 18 11.893439279 5.431335750 0.064547611 0.395535177 0.250014223 0.289797982 0.451238859 0.749961204 0.250253536 0.347850349 0.347810425 0.161632728 0.499999985 0.749940324 0.345927852 0.345926280 0.313177431 0.749918944 0.764629935
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 25 0
# 0 34 1
# 1 34 1
# 1 35 1
# 1 42 1

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111_2_5266 Dupes Run TOTOPOL

CIF file