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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355979_bgbmin.cif
# energy = 0.100906
#FD = 19.08 T-atoms/1000 Angstroms^3

_cell_length_a           8.0838
_cell_length_b           8.0838
_cell_length_c           25.6665
_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 0.19051 0.43595 0.00505
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.23505 0.23505 0.00000
O O_12_1 0.24111 0.49624 0.06216
O O_12_2 0.46971 0.70582 0.03949
Si Si2 0.37471 0.61572 0.08678
O O_22_1 0.50000 0.50000 0.11967
O O_22_2 0.28820 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.100906

_iza_sc_FrameworkDensity = 19.078748

_iza_sc_avgTD10 = 790.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 51 72 100 132 168 211 259 310 365 427 492 
1 4 9 17 31 51 71 95 131 169 203 250 314 372 423 487

loop_
_iza_sc_VertexSymbols
4.6.4.10_{8}.4.10_{11}
4.6.4.6.4.10_{7}

#MMJT_TO_anneal_parms 18 8.083826536 25.666469174 0.190505391 0.435950735 0.005051909 0.374708717 0.615719612 0.086781132 0.000000111 0.235048712 0.241113665 0.496244829 0.062155206 0.469709654 0.705823048 0.039492139 0.119667213 0.288204303 0.100906317
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 22 1
# 1 7 1
# 1 14 1

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98_2_355979 Dupes Run TOTOPOL

CIF file