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CIF file

# This CIF file was created by TO_anneal version 1.006

data_122_2_85562_bgbmin.cif
# energy = 0.458225
#FD = 21.12 T-atoms/1000 Angstroms^3

_cell_length_a           6.1176
_cell_length_b           6.1176
_cell_length_c           25.3037
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26639 0.50002 0.10243
O O_11_1 0.50000 0.50000 0.12500
O O_11_2 0.19672 0.25000 0.12500
O O_11_3 0.19670 0.75000 0.12500
O O_12_1 0.28578 0.50002 0.03787
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.458225

_iza_sc_FrameworkDensity = 21.119861

_iza_sc_avgTD10 = 763.400

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 40 68 96 130 172 214 261 320 373 434 508 
1 4 8 12 20 36 60 92 128 160 212 260 306 372 436 488

loop_
_iza_sc_VertexSymbols
3.14_{16}.4.14_{32}.4.14_{32}
3.3.14_{32}.14_{32}.14_{32}.14_{32}

#MMJT_TO_anneal_parms 11 6.117554412 25.303655377 0.266392518 0.500016253 0.102431218 0.124999990 0.196717877 0.196703427 0.285775835 0.500024082 0.037871636 0.458225251
# Graph Descriptor
# 122
# 2
# 0 8 
# 4
# 0 7 0
# 0 21 0
# 0 22 0
# 0 0 1

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122_2_85562 Dupes Run TOTOPOL

CIF file