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CIF file

# This CIF file was created by TO_anneal version 1.009

data_55_2_78_bgbmin.cif
# energy = 0.002644
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           8.6702
_cell_length_b           10.3482
_cell_length_c           8.0771
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06421 0.13970 0.18665
O O_11_1 0.50000 0.50000 0.24460
O O_11_2 0.00561 0.17027 0.00000
O O_12_1 0.25081 0.13911 0.19061
O O_12_2 0.00112 0.24962 0.31218
Si Si2 0.39685 0.12050 0.31339
O O_22_1 0.00000 0.50000 0.24942
O O_22_2 0.33614 0.09237 0.50000

_iza_sc_Energy_eV_TO2 = 0.002644

_iza_sc_FrameworkDensity = 22.078501

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 8.670221766 10.348165014 8.077125957 0.064208448 0.139701886 0.186652263 0.396850385 0.120498422 0.313391924 0.244597696 0.005606489 0.170271392 0.250805541 0.139107050 0.190607270 0.001122982 0.249616445 0.312177048 0.249419021 0.336142951 0.092368345 0.002643986
# Graph Descriptor
# 55
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 0 24 1
# 1 3 1
# 1 22 1

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55_2_78 Dupes Run TOTOPOL

CIF file