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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_348603_bgbmin.cif
# energy = 0.649940
#FD = 17.96 T-atoms/1000 Angstroms^3

_cell_length_a           10.4961
_cell_length_b           10.4961
_cell_length_c           16.1715
_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 0.00001 0.35716 0.09527
O O_11_1 0.00000 0.50000 0.11873
O O_11_2 0.10303 0.25000 0.12500
O O_12_1 0.13140 0.86135 0.09545
O O_12_2 0.04850 0.66118 0.00013
Si Si2 0.27944 0.83743 0.06152
O O_22_1 0.36739 0.75000 0.12500
O O_22_2 0.27490 0.72510 0.00000

_iza_sc_Energy_eV_TO2 = 0.649940

_iza_sc_FrameworkDensity = 17.961524

_iza_sc_avgTD10 = 697.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 45 68 88 115 149 191 229 264 312 369 424 
1 4 7 13 25 42 62 83 112 151 183 213 266 325 358 393

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{6}.4_{2}.12_{15}
4.8_{3}.4.12_{12}.4_{2}.4_{2}

#MMJT_TO_anneal_parms 18 10.496099165 16.171523993 0.000007188 0.357158039 0.095273944 0.279442260 0.837426729 0.061515435 0.118732081 0.103031472 0.131404172 0.861352239 0.095451234 0.048497667 0.661179452 0.000126989 0.367387936 0.725100823 0.649940001
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 13 0
# 0 10 1
# 0 17 1
# 1 14 1
# 1 22 1

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98_2_348603 Dupes Run TOTOPOL

CIF file