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CIF file

# This CIF file was created by TO_anneal version 1.009

data_59_2_41_bgbmin.cif
# energy = 0.001278
#FD = 21.55 T-atoms/1000 Angstroms^3

_cell_length_a           11.5988
_cell_length_b           12.8669
_cell_length_c           4.9760
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23883 0.11581 0.29261
O O_11_1 0.19296 0.00000 0.21999
O O_12_1 0.13722 0.19976 0.23768
O O_12_2 0.34927 0.14341 0.10613
O O_12_3 0.22383 0.38033 0.39379
Si Si2 0.12798 0.32493 0.20489
O O_22_1 0.00000 0.36271 0.29356

_iza_sc_Energy_eV_TO2 = 0.001278

_iza_sc_FrameworkDensity = 21.545336

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 22 11.598787443 12.866915003 4.975992201 0.238826762 0.115810397 0.292613760 0.127975465 0.324925701 0.204891351 0.192963371 0.219987736 0.137222361 0.199760264 0.237675664 0.349266749 0.143411762 0.106127889 0.223832074 0.380328068 0.393794018 0.362709725 0.293562954 0.001278440
# Graph Descriptor
# 59
# 2
# 0 0 
# 5
# 0 23 0
# 0 0 1
# 0 13 1
# 0 14 1
# 1 25 1

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59_2_41 Dupes Run TOTOPOL

CIF file