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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22314_bgbmin.cif
# energy = 0.008454
#FD = 16.70 T-atoms/1000 Angstroms^3

_cell_length_a           14.2435
_cell_length_b           9.6447
_cell_length_c           10.0653
_cell_angle_alpha        90.0000
_cell_angle_beta         136.1318
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09923 0.15704 0.22872
O O_11_1 0.00000 0.16421 1.00000
O O_11_2 0.10241 0.00000 0.28920
O O_12_1 0.25057 0.20311 0.33943
O O_12_2 0.45653 0.23892 0.71428
Si Si2 0.40809 0.16609 0.52787
O O_22_1 0.50000 0.22330 0.50000
O O_22_2 0.42625 0.00000 0.55923

_iza_sc_Energy_eV_TO2 = 0.008454

_iza_sc_FrameworkDensity = 16.697534

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 14.243504922 9.644714642 10.065303827 2.375947793 0.099232693 0.157037951 0.228715313 0.408090028 0.166093458 0.527871788 0.164208984 0.102411313 0.289197863 0.250573717 0.203110593 0.339432493 0.456526425 0.238924208 0.714283078 0.223296570 0.426250412 0.559232497 0.008453684
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 16 1
# 1 7 1
# 1 18 1

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12_2_22314 Dupes Run TOTOPOL

CIF file