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CIF file

# This CIF file was created by TO_anneal version 1.009

data_101_2_212_bgbmin.cif
# energy = 0.828581
#FD = 24.47 T-atoms/1000 Angstroms^3

_cell_length_a           10.8241
_cell_length_b           10.8241
_cell_length_c           5.5799
_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 0.13708 0.44831 0.00000
O O_11_1 0.00000 0.50000 0.00452
O O_11_2 0.20173 0.49337 0.25616
O O_12_1 0.11907 0.29770 0.98189
Si Si2 0.00000 0.20998 0.41290
O O_22_1 0.03937 0.27130 0.65870
O O_22_2 0.07920 0.07920 0.94527

_iza_sc_Energy_eV_TO2 = 0.828581

_iza_sc_FrameworkDensity = 24.474468

_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 10.824053551 5.579905666 0.137084616 0.448307468 0.000001080 0.209980855 0.412901087 0.004523546 0.201732499 0.493365832 0.256160812 0.119074671 0.297703436 0.981887257 0.039370007 0.271301890 0.658702067 0.079199757 0.945266873 0.828580961
# Graph Descriptor
# 101
# 2
# 0 0 
# 5
# 0 6 0
# 0 22 0
# 0 25 1
# 1 24 1
# 1 28 1

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101_2_212 Dupes Run TOTOPOL

CIF file