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CIF file

# This CIF file was created by TO_anneal version 1.006

data_125_2_48941_bgbmin.cif
# energy = 0.017064
#FD = 14.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.6691
_cell_length_b           17.6691
_cell_length_c           5.2816
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05078 0.33102 0.24999
O O_11_1 0.31655 0.00000 0.00000
O O_11_2 0.31657 0.00000 0.50000
O O_11_3 0.08273 0.41727 0.24994
O O_12_1 0.12211 0.27273 0.25002
Si Si2 0.21277 0.28723 0.25000
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.017064

_iza_sc_FrameworkDensity = 14.555037

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453 
1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 17.669138492 5.281620170 0.050780579 0.331021518 0.249991685 0.287229336 0.250002395 0.316547377 0.316573550 0.417267566 0.249938423 0.122105811 0.272732969 0.250018230 0.017064226
# Graph Descriptor
# 125
# 2
# 0 16 
# 6
# 0 8 0
# 0 9 0
# 0 42 0
# 0 0 1
# 1 16 1
# 1 17 1

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125_2_48941 Dupes Run TOTOPOL

CIF file