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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_95701_bgbmin.cif
# energy = 0.523049
#FD = 26.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.6251
_cell_length_b           5.6251
_cell_length_c           37.6773
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24017 0.15186 0.04187
O O_11_1 0.00000 1.00000 0.05347
O O_11_2 0.50000 1.00000 0.04875
O O_11_3 0.20936 0.20936 0.00000
O O_12_1 0.21842 0.42708 0.06141
Si Si2 0.23816 0.48999 0.10396
O O_22_1 0.50000 0.50000 0.10456
O O_22_2 0.22091 0.25000 0.12500
O O_22_3 0.20493 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.523049

_iza_sc_FrameworkDensity = 26.841829

_iza_sc_avgTD10 = 1335.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 53 85 125 174 231 295 365 443 527 619 721 830 
1 4 10 22 46 80 118 164 219 282 353 430 513 604 703 810

loop_
_iza_sc_VertexSymbols
4.6_{3}.8.8_{7}.8_{3}.8_{6}
4.6_{2}.4.8_{2}.6.6

#MMJT_TO_anneal_parms 17 5.625082544 37.677325656 0.240172068 0.151857678 0.041865117 0.238158924 0.489992422 0.103958014 0.053469762 0.048748262 0.209361575 0.218424649 0.427081427 0.061412983 0.104555771 0.220914853 0.204931260 0.523048870
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 13 1
# 1 14 1

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98_2_95701 Dupes Run TOTOPOL

CIF file