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CIF file

# This CIF file was created by TO_anneal version 1.009

data_109_2_17_bgbmin.cif
# energy = 0.074516
#FD = 17.63 T-atoms/1000 Angstroms^3

_cell_length_a           14.4868
_cell_length_b           14.4868
_cell_length_c           8.6476
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 m d'
_symmetry_Int_Tables_number 109

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17708 0.28859 0.00000
O O_11_1 0.27734 0.32277 0.06274
O O_12_1 0.15703 0.18736 0.07992
O O_12_2 0.10124 0.36191 0.06621
Si Si2 0.11064 0.09698 0.00000
O O_22_1 0.14767 0.00000 0.07348
O O_22_2 0.00000 0.10298 0.01897

_iza_sc_Energy_eV_TO2 = 0.074516

_iza_sc_FrameworkDensity = 17.632284

_iza_sc_avgTD10 = 696.500

loop_
_iza_sc_CoordinationSequence
1 4 8 17 28 45 66 88 114 141 182 213 252 300 348 399 
1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384

loop_
_iza_sc_VertexSymbols
3.3.6.10.10.10
3.4.6.6.10.10

#MMJT_TO_anneal_parms 20 14.486801546 8.647615773 0.177077932 0.288591189 0.110643617 0.096975829 0.000000000 0.277337147 0.322768277 0.062743143 0.157032158 0.187362482 0.079922519 0.101237782 0.361911945 0.066205003 0.147668366 0.073480825 0.102977373 0.018965401 0.074516188
# Graph Descriptor
# 109
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 14 1
# 1 15 1
# 1 17 1

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109_2_17 Dupes Run TOTOPOL

CIF file