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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_2098_bgbmin.cif
# energy = 1.858615
#FD = 25.03 T-atoms/1000 Angstroms^3

_cell_length_a           12.9703
_cell_length_b           12.9703
_cell_length_c           3.2913
_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 0.47360 0.13681 0.65505
O O_11_1 0.39973 0.00000 0.50000
O O_11_2 0.60243 0.20486 0.50000
O O_11_3 0.57732 0.15463 1.00000
O O_11_4 0.44597 0.22299 0.33333

_iza_sc_Energy_eV_TO2 = 1.858615

_iza_sc_FrameworkDensity = 25.025145

_iza_sc_avgTD10 = 1201.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 108 158 208 257 318 392 473 554 639 735

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 9 12.970329067 3.291334498 0.473597881 0.136805803 0.655046280 0.399725869 0.204864367 0.154632985 0.222986722 1.858615426
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 24 0
# 0 36 0
# 0 37 0
# 0 38 0

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181a_1_2098 Dupes Run TOTOPOL

CIF file