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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_701_bgbmin.cif
# energy = 3.108370
#FD = 27.00 T-atoms/1000 Angstroms^3

_cell_length_a           5.7093
_cell_length_b           5.7093
_cell_length_c           15.7463
_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 0.34101 0.17050 0.42954
O O_11_1 0.50000 0.00000 0.42479
O O_11_2 0.21933 0.00000 0.50000
O O_11_3 0.25503 0.12751 0.83333
O O_11_4 0.23779 0.11889 0.33333

_iza_sc_Energy_eV_TO2 = 3.108370

_iza_sc_FrameworkDensity = 26.996836

_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 5.709257875 15.746296685 0.341009261 0.170504630 0.429539535 0.424791344 0.219326089 0.127514453 0.118892722 3.108370189
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 24 0
# 0 33 0
# 0 38 0

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181a_1_701 Dupes Run TOTOPOL

CIF file