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CIF file

# This CIF file was created by TO_anneal version 1.009

data_176_2_272_bgbmin.cif
# energy = 0.030322
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.0687
_cell_length_b           9.0687
_cell_length_c           18.9622
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00081 0.18751 0.17027
O O_11_1 0.16819 0.16747 0.15893
O O_11_2 0.00127 0.25221 0.25000
O O_12_1 0.00077 0.32506 0.11440
Si Si2 0.00020 0.33210 0.02876
O O_22_1 0.50000 0.00000 0.00000
O O_22_2 0.16619 0.33215 0.00004

_iza_sc_Energy_eV_TO2 = 0.030322

_iza_sc_FrameworkDensity = 17.770644

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 9.068683484 18.962209707 0.000807947 0.187509918 0.170268040 0.000201893 0.332098612 0.028760935 0.168194915 0.167466344 0.158928536 0.001273176 0.252205892 0.000772693 0.325055262 0.114401651 0.166192997 0.332152032 0.000038724 0.030322060
# Graph Descriptor
# 176
# 2
# 0 0 
# 5
# 0 1 0
# 0 15 0
# 0 0 1
# 1 8 1
# 1 11 1

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176_2_272 Dupes Run TOTOPOL

CIF file