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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_636251_bgbmin.cif
# energy = 0.936177
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2956
_cell_length_b           5.2956
_cell_length_c           25.6746
_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 0.26300 0.32005 0.07404
O O_11_1 0.50000 0.50000 0.09594
O O_11_2 0.08589 0.25000 0.12500
O O_12_1 0.22281 0.55856 0.03743
O O_12_2 0.25458 0.04457 0.03990
Si Si2 0.19979 0.80021 0.00000

_iza_sc_Energy_eV_TO2 = 0.936177

_iza_sc_FrameworkDensity = 33.333282

_iza_sc_avgTD10 = 1609.667

loop_
_iza_sc_CoordinationSequence
1 4 12 28 60 103 151 204 272 347 429 524 629 740 866 1000 
1 4 12 29 58 103 150 206 270 344 430 522 624 745 864 993

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{3}.6_{3}.8_{2}
6.8.6_{3}.6_{3}.8.8

#MMJT_TO_anneal_parms 14 5.295597199 25.674576135 0.263001035 0.320047129 0.074042403 0.800206964 0.095941844 0.085890072 0.222813434 0.558564046 0.037432217 0.254580758 0.044565438 0.039900636 0.936176924
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 7 0
# 0 13 0
# 0 0 1
# 0 2 1

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98_2_636251 Dupes Run TOTOPOL

CIF file