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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_465689_bgbmin.cif
# energy = 0.509957
#FD = 17.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.6214
_cell_length_b           9.6214
_cell_length_c           20.0667
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42365 0.14572 0.02196
O O_11_1 0.50000 1.00000 0.00345
O O_12_1 0.50000 0.25366 0.06254
O O_12_2 0.32441 0.11728 0.08508
O O_12_3 0.23859 0.38050 0.04315
Si Si2 0.38520 0.37911 0.08686
O O_22_1 0.50000 0.50000 0.07449

_iza_sc_Energy_eV_TO2 = 0.509957

_iza_sc_FrameworkDensity = 17.226653

_iza_sc_avgTD10 = 756.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 48 73 95 119 155 200 239 278 331 392 448 
1 4 9 17 30 50 73 93 121 164 204 237 278 336 400 452

loop_
_iza_sc_VertexSymbols
4.4.4.12_{52}.8.8
4.4.4.6_{2}.6_{2}.12_{24}

#MMJT_TO_anneal_parms 19 9.621370785 20.066663319 0.423647731 0.145721251 0.021957641 0.385200843 0.379105399 0.086856772 0.003448744 0.499996941 0.253656532 0.062541217 0.324412017 0.117277373 0.085081486 0.238590682 0.380503204 0.043145832 0.074490118 0.509956792
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 13 1
# 0 15 1
# 1 7 1

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98_2_465689 Dupes Run TOTOPOL

CIF file