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CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_7666_bgbmin.cif
# energy = 0.826025
#FD = 22.67 T-atoms/1000 Angstroms^3

_cell_length_a           12.6538
_cell_length_b           12.6538
_cell_length_c           4.4075
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00026 0.14133 0.00000
O O_11_1 0.42275 0.43794 0.21815
O O_12_1 0.41182 0.26401 0.00000
O O_12_2 0.07742 0.19920 0.27059
Si Si2 0.29324 0.31430 0.00000
O O_22_1 0.24956 0.30108 0.33088

_iza_sc_Energy_eV_TO2 = 0.826025

_iza_sc_FrameworkDensity = 22.671752

_iza_sc_avgTD10 = 1087.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 70 103 138 175 232 298 344 409 512 593 656 
1 4 12 25 40 67 102 134 176 228 284 347 410 483 578 664

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{3}.6_{3}
5.5.5.6_{5}.7.7

#MMJT_TO_anneal_parms 19 12.653800016 4.407506545 0.000256630 0.141331796 0.293235483 0.314304296 0.000003488 0.422746563 0.437936859 0.218146415 0.411824171 0.264006266 0.000002061 0.077422940 0.199196258 0.270590194 0.249564750 0.301079250 0.330878273 0.826025387
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 5 0
# 0 14 1
# 0 17 1
# 1 17 1

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106_2_7666 Dupes Run TOTOPOL

CIF file