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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_12635_bgbmin.cif
# energy = 0.921319
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.2243
_cell_length_b           12.4560
_cell_length_c           6.2790
_cell_angle_alpha        90.0000
_cell_angle_beta         138.2926
_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 0.26386 0.14053 0.39086
O O_11_1 0.00000 0.11582 1.00000
O O_11_2 0.50000 0.12851 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.32368 0.10133 0.69785
Si Si2 0.23309 0.12349 0.84811
O O_22_1 0.00000 0.12985 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.24787 0.00000 0.98272

_iza_sc_Energy_eV_TO2 = 0.921319

_iza_sc_FrameworkDensity = 33.333309

_iza_sc_avgTD10 = 1654.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 53 96 147 208 279 364 456 551 659 784 918 1056 
1 4 11 27 57 100 151 211 282 363 454 556 667 787 915 1056

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.8
4.6.6.8_{2}.6_{2}.8

#MMJT_TO_anneal_parms 18 9.224345748 12.456035011 6.279003998 2.413660376 0.263859587 0.140526757 0.390862776 0.233087794 0.123485508 0.848111053 0.115822231 0.128506801 0.323682429 0.101328198 0.697851860 0.129850245 0.247871055 0.982718671 0.921318857
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 16 0
# 0 0 1
# 1 4 1
# 1 17 1
# 1 18 1

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12_2_12635 Dupes Run TOTOPOL

CIF file