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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_921_bgbmin.cif
# energy = 0.667857
#FD = 31.57 T-atoms/1000 Angstroms^3

_cell_length_a           11.1075
_cell_length_b           4.1328
_cell_length_c           11.0418
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12536 0.05509 0.14350
O O_11_1 0.12695 1.00000 0.00000
O O_11_2 0.00000 0.26240 0.14042
O O_12_1 0.24980 0.25152 0.14136
O O_12_2 0.12493 0.75129 0.24998
Si Si2 0.37461 0.44715 0.14397
O O_22_1 0.37440 0.50000 0.00000
O O_22_2 0.50000 0.23972 0.14183

_iza_sc_Energy_eV_TO2 = 0.667857

_iza_sc_FrameworkDensity = 31.565987

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 11.107514652 4.132776475 11.041848684 0.125357089 0.055091673 0.143496984 0.374613739 0.447147224 0.143968772 0.126949539 0.262403156 0.140420679 0.249799964 0.251521213 0.141364287 0.124932816 0.751285125 0.249981585 0.374404239 0.239715021 0.141827433 0.667857346
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 6 0
# 0 21 0
# 0 0 1
# 0 5 1
# 1 7 1
# 1 24 1

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53_2_921 Dupes Run TOTOPOL

CIF file