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CIF file

# This CIF file was created by TO_anneal version 1.009

data_101_2_129_bgbmin.cif
# energy = 0.040321
#FD = 16.08 T-atoms/1000 Angstroms^3

_cell_length_a           13.6480
_cell_length_b           13.6480
_cell_length_c           5.3404
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 c m'
_symmetry_Int_Tables_number 101

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11118 0.45964 0.00000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.16565 0.50000 0.25000
O O_12_1 0.11064 0.34145 0.00001
Si Si2 0.06518 0.23221 0.00000
O O_22_1 0.00000 0.21548 0.25000
O O_22_2 0.15447 0.15447 0.00000

_iza_sc_Energy_eV_TO2 = 0.040321

_iza_sc_FrameworkDensity = 16.084502

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 19 13.647987238 5.340416749 0.111183520 0.459641382 0.065184767 0.232210531 0.000001309 0.000000000 0.165653867 0.499999414 0.250002369 0.110641775 0.341449824 0.000007427 0.000000292 0.215479967 0.250000937 0.154468873 0.000004418 0.040320540
# Graph Descriptor
# 101
# 2
# 0 0 
# 5
# 0 6 0
# 0 22 0
# 0 0 1
# 1 24 1
# 1 34 1

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101_2_129 Dupes Run TOTOPOL

CIF file