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CIF file

# This CIF file was created by TO_anneal version 1.009

data_60_2_46089_bgbmin.cif
# energy = 0.525244
#FD = 31.21 T-atoms/1000 Angstroms^3

_cell_length_a           7.0328
_cell_length_b           9.8868
_cell_length_c           7.3736
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16389 0.04799 0.41477
O O_11_1 0.00000 0.02908 0.25000
O O_12_1 0.32879 0.12455 0.31243
O O_12_2 0.35000 0.33577 0.07559
O O_12_3 0.21905 0.10190 0.00002
Si Si2 0.21437 0.21564 0.16066
O O_22_1 0.00000 0.27288 0.25000

_iza_sc_Energy_eV_TO2 = 0.525244

_iza_sc_FrameworkDensity = 31.207138

_iza_sc_avgTD10 = 1232.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 77 113 156 207 263 329 399 475 562 655 751 
1 4 11 24 47 77 113 156 207 263 329 399 475 562 655 751

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10_{11}
4.6.6.6_{2}.6_{3}.10_{11}

#MMJT_TO_anneal_parms 20 7.032816372 9.886788132 7.373633244 0.163894170 0.047985401 0.414767255 0.214370628 0.215636315 0.160655996 0.029076645 0.328791533 0.124552809 0.312429877 0.349995483 0.335767107 0.075589997 0.219054907 0.101904819 0.000019366 0.272881684 0.525243977
# Graph Descriptor
# 60
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 1 1
# 0 21 1
# 1 3 1

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60_2_46089 Dupes Run TOTOPOL

CIF file