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CIF file

# This CIF file was created by TO_anneal version 1.009

data_153_2_75712_bgbmin.cif
# energy = 0.875162
#FD = 21.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.9009
_cell_length_b           6.9009
_cell_length_c           13.6565
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 1 2'
_symmetry_Int_Tables_number 153

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26604 0.10651 0.11393
O O_11_1 0.04536 0.95464 0.16667
O O_11_2 0.22877 0.11439 0.00000
O O_12_1 0.26554 0.33411 0.14934
O O_12_2 0.43175 0.99990 0.14653
Si Si2 0.13495 0.48620 0.11395
O O_22_1 0.32961 0.67039 0.16667
O O_22_2 0.15313 0.57656 0.00000

_iza_sc_Energy_eV_TO2 = 0.875162

_iza_sc_FrameworkDensity = 21.306159

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.900857560 13.656497119 0.266038405 0.106511702 0.113933259 0.134951521 0.486200631 0.113948452 0.954640155 0.114385512 0.265538058 0.334106411 0.149337202 0.431753981 0.999899203 0.146531238 0.670391336 0.576564173 0.875161525
# Graph Descriptor
# 153
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 12 1
# 1 13 1
# 1 19 1

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153_2_75712 Dupes Run TOTOPOL

CIF file