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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_8543_bgbmin.cif
# energy = 0.614541
#FD = 31.78 T-atoms/1000 Angstroms^3

_cell_length_a           12.1147
_cell_length_b           12.1147
_cell_length_c           6.8601
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03332 0.18508 0.23098
O O_11_1 0.34781 0.50000 0.50000
O O_11_2 0.07697 0.07697 0.34678
O O_12_1 0.10982 0.29348 0.29463
O O_12_2 0.26520 0.42024 0.19436
Si Si2 0.19927 0.37779 0.38639
O O_22_1 0.00000 0.35168 0.00000
O O_22_2 0.29277 0.29277 0.49129

_iza_sc_Energy_eV_TO2 = 0.614541

_iza_sc_FrameworkDensity = 31.782748

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 64 100 140 184 235 288 349 427 506 582 671 
1 4 10 21 38 64 100 140 184 235 288 349 427 506 582 671

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8_{2}
4.4.6_{2}.8.6_{2}.8_{2}

#MMJT_TO_anneal_parms 20 12.114729436 6.860110267 0.033321522 0.185083249 0.230975587 0.199272456 0.377791487 0.386385163 0.347812937 0.076972318 0.346782055 0.109821057 0.293478080 0.294631049 0.265202391 0.420243919 0.194364710 0.351675651 0.292774164 0.491294454 0.614540867
# Graph Descriptor
# 121
# 2
# 0 0 
# 6
# 0 22 0
# 0 38 0
# 0 0 1
# 0 15 1
# 1 31 1
# 1 38 1

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121_2_8543 Dupes Run TOTOPOL

CIF file