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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_43822_bgbmin.cif
# energy = 0.335554
#FD = 19.29 T-atoms/1000 Angstroms^3

_cell_length_a           8.4282
_cell_length_b           8.4282
_cell_length_c           11.6749
_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 0.10893 0.20479 0.00000
O O_11_1 0.15870 0.04905 0.07317
O O_12_1 0.04757 0.35455 0.07324
O O_12_2 0.23989 0.24906 0.40295
Si Si2 0.09558 0.33978 0.33161
O O_22_1 0.00000 0.21743 0.25000
O O_22_2 0.15159 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.335554

_iza_sc_FrameworkDensity = 19.292802

_iza_sc_avgTD10 = 766.000

loop_
_iza_sc_CoordinationSequence
1 4 7 14 26 38 70 108 123 166 205 246 328 369 398 525 
1 4 9 15 25 43 69 100 141 158 205 261 309 366 449 472

loop_
_iza_sc_VertexSymbols
3.3.4.14_{24}.8_{2}.8_{2}
3.4.8_{2}.14_{10}.8_{2}.14_{10}

#MMJT_TO_anneal_parms 19 8.428223620 11.674884122 0.108933561 0.204792930 0.000000708 0.095575093 0.339778300 0.331608790 0.158700456 0.049054785 0.073165893 0.047566727 0.354554579 0.073235114 0.239894036 0.249062604 0.402954388 0.217434555 0.151589323 0.335554031
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 1
# 0 26 1
# 1 13 1
# 1 16 1

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112_2_43822 Dupes Run TOTOPOL

CIF file