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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_195940_bgbmin.cif
# energy = 0.935964
#FD = 23.08 T-atoms/1000 Angstroms^3

_cell_length_a           6.7580
_cell_length_b           6.7580
_cell_length_c           30.3621
_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 0.22714 0.02147 0.12400
O O_11_1 0.00000 1.00000 0.12402
O O_11_2 0.28884 0.25000 0.12500
O O_12_1 0.31071 0.00002 0.07373
O O_12_2 0.24097 0.64679 0.08513
Si Si2 0.18590 0.83363 0.04931
O O_22_1 0.00000 1.00000 0.04453
O O_22_2 0.24235 0.75765 0.00000

_iza_sc_Energy_eV_TO2 = 0.935964

_iza_sc_FrameworkDensity = 23.077075

_iza_sc_avgTD10 = 895.000

loop_
_iza_sc_CoordinationSequence
1 4 10 15 26 43 72 116 156 198 254 317 367 426 504 595 
1 4 9 16 25 42 71 116 156 203 252 304 369 432 505 587

loop_
_iza_sc_VertexSymbols
4.5_{3}.4.14_{4}.5.5_{2}
4.4.4.14_{8}.5.14_{8}

#MMJT_TO_anneal_parms 18 6.758010078 30.362081923 0.227136410 0.021466605 0.124000581 0.185904910 0.833634322 0.049311203 0.124021000 0.288838216 0.310707817 0.000018294 0.073725877 0.240971126 0.646785793 0.085134447 0.044529913 0.757653378 0.935963998
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 2 1
# 0 13 1
# 1 5 1
# 1 22 1

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98_2_195940 Dupes Run TOTOPOL

CIF file