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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_8035_bgbmin.cif
# energy = 0.864568
#FD = 31.06 T-atoms/1000 Angstroms^3

_cell_length_a           5.4331
_cell_length_b           5.4331
_cell_length_c           17.4502
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10023 0.22739 0.05752
O O_11_1 0.00000 0.00000 0.10599
O O_11_2 0.30524 0.12802 0.00000
O O_12_1 0.23205 0.40615 0.12260
Si Si2 0.27912 0.21484 0.19677
O O_22_1 0.50000 0.00000 0.17265
O O_22_2 0.00000 0.21629 0.25000
O O_22_3 0.50000 0.28730 0.25000

_iza_sc_Energy_eV_TO2 = 0.864568

_iza_sc_FrameworkDensity = 31.061641

_iza_sc_avgTD10 = 927.500

loop_
_iza_sc_CoordinationSequence
1 4 6 14 25 36 52 104 157 197 272 324 412 469 577 659 
1 4 11 18 24 44 76 120 173 226 290 351 430 512 598 686

loop_
_iza_sc_VertexSymbols
3.6_{4}.3.16_{7}.3.16_{7}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 18 5.433092170 17.450241632 0.100232028 0.227385835 0.057519487 0.279124752 0.214839920 0.196765824 0.105987206 0.305244565 0.128022279 0.000000000 0.232046296 0.406154231 0.122599370 0.172652687 0.216292424 0.287304727 0.864567941
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 5 0
# 0 0 1
# 1 3 1
# 1 13 1
# 1 14 1

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112_2_8035 Dupes Run TOTOPOL

CIF file