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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_488457_bgbmin.cif
# energy = 0.519275
#FD = 11.59 T-atoms/1000 Angstroms^3

_cell_length_a           12.3055
_cell_length_b           12.3055
_cell_length_c           18.2332
_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 0.40519 0.42318 0.07892
O O_11_1 0.50000 0.50000 0.06463
O O_11_2 0.36999 0.36999 0.00000
O O_12_1 0.32448 0.51706 0.11924
O O_12_2 0.49681 0.35498 0.12137
Si Si2 0.37472 0.64039 0.09108
O O_22_1 0.31402 0.75000 0.12500
O O_22_2 0.36062 0.63938 0.00000

_iza_sc_Energy_eV_TO2 = 0.519275

_iza_sc_FrameworkDensity = 11.590246

_iza_sc_avgTD10 = 339.000

loop_
_iza_sc_CoordinationSequence
1 4 5 8 14 18 26 40 58 76 82 96 126 152 174 192 
1 4 7 9 13 20 29 42 62 75 84 103 126 153 180 194

loop_
_iza_sc_VertexSymbols
3.4.3.4.4.18_{242}
3.18_{396}.4.18_{242}.4.18_{242}

#MMJT_TO_anneal_parms 18 12.305457786 18.233153015 0.405186817 0.423180287 0.078924177 0.374715106 0.640393647 0.091081726 0.064627346 0.369992149 0.324475167 0.517064530 0.119235177 0.496812041 0.354981403 0.121369684 0.314017268 0.639375691 0.519275114
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 7 0
# 0 15 0
# 0 0 1
# 0 7 1
# 1 14 1
# 1 22 1

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98_2_488457 Dupes Run TOTOPOL

CIF file