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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_198_bgbmin.cif
# energy = 3.843792
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3251
_cell_length_b           5.3251
_cell_length_c           14.6592
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27373 0.14040 0.10355
O O_11_1 0.50000 0.00000 0.12311
O O_11_2 0.22600 0.00000 0.00000
O O_11_3 1.00000 0.20627 0.16667
O O_11_4 0.55711 0.27855 0.16667

_iza_sc_Energy_eV_TO2 = 3.843792

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 9 5.325140200 14.659183403 0.273729661 0.140395150 0.103545901 0.123105818 0.226003177 0.206267366 0.278553164 3.843792327
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 8 0
# 0 13 0
# 0 19 0
# 0 32 0

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180_1_198 Dupes Run TOTOPOL

CIF file