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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_275_bgbmin.cif
# energy = 2.674380
#FD = 32.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.2597
_cell_length_b           5.2597
_cell_length_c           15.3268
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.85772 0.23653 0.06877
O O_11_1 0.50000 0.00000 0.07810
O O_11_2 0.76046 0.00000 0.00000
O O_11_3 0.86934 0.13066 0.16667
O O_11_4 0.84779 0.69557 0.00000

_iza_sc_Energy_eV_TO2 = 2.674380

_iza_sc_FrameworkDensity = 32.679258

_iza_sc_avgTD10 = 1391.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 79 118 171 235 315 394 471 593 701 827 921

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{5}.6_{2}.11_{3}

#MMJT_TO_anneal_parms 9 5.259723821 15.326837449 0.857715796 0.236530616 0.068767927 0.078100751 0.760459339 0.130664553 0.695574273 2.674379953
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 8 0
# 0 19 0
# 0 28 0
# 0 37 0

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181_1_275 Dupes Run TOTOPOL

CIF file