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CIF file

# This CIF file was created by TO_anneal version 1.009

data_136_2_175_bgbmin.cif
# energy = 0.004493
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.9180
_cell_length_b           13.9180
_cell_length_c           8.5982
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m n m'
_symmetry_Int_Tables_number 136

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01008 0.36227 0.17569
O O_11_1 0.04703 0.38273 0.00000
O O_11_2 0.08683 0.40646 0.29828
O O_12_1 0.00000 0.24782 0.20239
Si Si2 0.00000 0.15915 0.32397
O O_22_1 0.01049 0.19966 0.50000
O O_22_2 0.40014 0.40014 0.19277
O O_22_3 0.08945 0.08945 0.28409

_iza_sc_Energy_eV_TO2 = 0.004493

_iza_sc_FrameworkDensity = 19.212640

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 22 13.917996316 8.598238787 0.010075906 0.362273954 0.175691769 0.000001650 0.159148691 0.323974249 0.047030697 0.382732765 0.086832943 0.406463174 0.298279558 0.000004307 0.247823518 0.202389722 0.010494927 0.199661903 0.400139109 0.192769835 0.089448801 0.284089043 0.004493269
# Graph Descriptor
# 136
# 2
# 0 0 
# 6
# 0 28 0
# 0 31 0
# 0 0 1
# 1 29 1
# 1 42 1
# 1 44 1

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136_2_175 Dupes Run TOTOPOL

CIF file