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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_241870_bgbmin.cif
# energy = 0.808380
#FD = 29.80 T-atoms/1000 Angstroms^3

_cell_length_a           7.2169
_cell_length_b           7.2169
_cell_length_c           20.6166
_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 0.17978 0.00022 0.06395
O O_11_1 0.00000 1.00000 0.10167
O O_11_2 0.14316 0.14316 0.00000
O O_12_1 0.18875 0.78054 0.06188
O O_12_2 0.30182 0.04436 0.12500
Si Si2 0.21757 0.56411 0.05399
O O_22_1 0.00000 0.50000 0.02762
O O_22_2 0.38067 0.61933 0.00000

_iza_sc_Energy_eV_TO2 = 0.808380

_iza_sc_FrameworkDensity = 29.801238

_iza_sc_avgTD10 = 1082.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 32 59 94 123 179 262 291 330 474 596 568 628 
1 4 10 19 31 57 100 134 173 245 321 374 431 551 655 720

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12_{2}
4.5_{2}.4.12_{5}.12_{2}.12_{5}

#MMJT_TO_anneal_parms 18 7.216882809 20.616567613 0.179776133 0.000220945 0.063949284 0.217573143 0.564112607 0.053986520 0.101667449 0.143156289 0.188753513 0.780535490 0.061880458 0.301816820 0.044362712 0.124995867 0.027615728 0.619327499 0.808380485
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 13 1
# 1 4 1
# 1 22 1

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98_2_241870 Dupes Run TOTOPOL

CIF file