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CIF file

# This CIF file was created by TO_anneal version 1.009

data_129-2_2_45_bgbmin.cif
# energy = 0.683723
#FD = 25.38 T-atoms/1000 Angstroms^3

_cell_length_a           12.4255
_cell_length_b           12.4255
_cell_length_c           6.1246
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/n m m'
_symmetry_Int_Tables_number 129
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.14806 0.11112
O O_11_1 -0.11820 0.11820 0.00000
O O_11_2 0.05217 0.25000 0.01508
O O_11_3 0.07097 0.07097 0.00004
O O_12_1 0.00001 0.14089 0.38234
Si Si2 -0.12621 0.12621 0.50000
O O_22_1 -0.25000 0.13245 0.36784

_iza_sc_Energy_eV_TO2 = 0.683723

_iza_sc_FrameworkDensity = 25.380968

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.6.6

#MMJT_TO_anneal_parms 16 12.425452305 6.124612879 0.000001254 0.148059936 0.111116058 0.126209183 0.118204287 0.052174298 0.015078513 0.070966149 0.000043922 0.000007942 0.140889599 0.382335359 0.132452497 0.367837627 0.683723026
# Graph Descriptor
# 129-2
# 2
# 0 5 
# 5
# 0 22 0
# 0 38 0
# 0 44 0
# 0 0 1
# 1 33 1

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129-2_2_45 Dupes Run TOTOPOL

CIF file