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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_169030_bgbmin.cif
# energy = 0.265600
#FD = 28.80 T-atoms/1000 Angstroms^3

_cell_length_a           15.4225
_cell_length_b           15.7995
_cell_length_c           4.5594
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08848 0.16183 0.06889
O O_11_1 0.00000 0.10830 1.00000
O O_11_2 0.06927 0.25000 0.25000
O O_12_1 0.17370 0.11543 0.23202
O O_12_2 0.11927 0.16778 0.73308
Si Si2 0.16230 0.08589 0.56260
O O_22_1 0.25000 0.06265 0.75000
O O_22_2 0.10562 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.265600

_iza_sc_FrameworkDensity = 28.803520

_iza_sc_avgTD10 = 1165.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 46 72 106 148 194 248 308 372 448 528 608 704 
1 4 12 26 46 72 106 148 194 248 308 372 448 528 608 704

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 15.422463555 15.799493734 4.559397785 0.088478407 0.161827665 0.068887300 0.162295869 0.085885256 0.562596466 0.108301453 0.069265267 0.173702700 0.115426138 0.232021545 0.119268556 0.167776101 0.733077367 0.062653212 0.105617544 0.265600339
# Graph Descriptor
# 22
# 2
# 0 0 
# 6
# 0 13 0
# 0 21 0
# 0 0 1
# 0 2 1
# 1 17 1
# 1 19 1

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22_2_169030 Dupes Run TOTOPOL

CIF file