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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_609862_bgbmin.cif
# energy = 0.706929
#FD = 23.05 T-atoms/1000 Angstroms^3

_cell_length_a           7.8668
_cell_length_b           7.8668
_cell_length_c           16.8258
_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 0.47588 0.18267 0.00000
O O_11_1 0.50000 1.00000 0.03708
O O_11_2 0.28452 0.28452 0.00000
O O_12_1 0.40569 0.74154 0.06099
O O_12_2 0.17021 0.57329 0.09178
Si Si2 0.25913 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.706929

_iza_sc_FrameworkDensity = 23.048183

_iza_sc_avgTD10 = 1056.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 66 96 134 178 227 285 345 408 480 562 648 
1 4 10 22 40 64 92 128 178 226 272 340 416 486 550 628

loop_
_iza_sc_VertexSymbols
4.8_{3}.6_{2}.6_{3}.6_{3}.8_{4}
4.4.6.6.6_{2}.8_{3}

#MMJT_TO_anneal_parms 14 7.866817713 16.825825532 0.475875416 0.182669778 0.000003308 0.259133737 0.037084050 0.284515543 0.405688563 0.741539415 0.060988346 0.170214338 0.573292585 0.091776372 0.706928767
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 6 0
# 0 15 0
# 0 7 1
# 0 15 1

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98_2_609862 Dupes Run TOTOPOL

CIF file