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CIF file

# This CIF file was created by TO_anneal version 1.009

data_88_2_25303_bgbmin.cif
# energy = 0.635191
#FD = 21.98 T-atoms/1000 Angstroms^3

_cell_length_a           12.4901
_cell_length_b           12.4901
_cell_length_c           9.3330
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15661 0.19058 0.26259
O O_11_1 0.24999 0.21732 0.14586
O O_12_1 0.24999 0.03750 0.00710
O O_12_2 0.13768 0.05716 0.24669
Si Si2 0.00000 0.14570 0.91669
O O_22_1 0.10133 0.08427 0.96830

_iza_sc_Energy_eV_TO2 = 0.635191

_iza_sc_FrameworkDensity = 21.978463

_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 12.490070686 9.333034611 0.156613411 0.190582397 0.262587966 0.000002970 0.145700825 0.916690263 0.249991603 0.217324045 0.145855858 0.249987555 0.037497258 0.007102781 0.137676538 0.057159929 0.246686005 0.101334465 0.084265196 0.968298825 0.635190560
# Graph Descriptor
# 88
# 2
# 0 0 
# 4
# 0 9 0
# 0 13 1
# 0 17 1
# 1 18 1

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88_2_25303 Dupes Run TOTOPOL

CIF file