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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_8949_bgbmin.cif
# energy = 0.201344
#FD = 21.39 T-atoms/1000 Angstroms^3

_cell_length_a           12.4867
_cell_length_b           12.4867
_cell_length_c           4.7983
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07050 0.38743 0.19041
O O_11_1 0.00000 0.50000 0.24766
O O_11_2 0.00000 0.30668 1.00000
O O_12_1 0.10787 0.33230 0.48753
O O_12_2 0.17839 0.39675 0.00000
Si Si2 0.20675 0.38672 0.66174
O O_22_1 0.23202 0.50000 0.50000
O O_22_2 0.31103 0.31103 0.62848

_iza_sc_Energy_eV_TO2 = 0.201344

_iza_sc_FrameworkDensity = 21.386571

_iza_sc_avgTD10 = 924.500

loop_
_iza_sc_CoordinationSequence
1 4 11 19 36 62 77 104 159 205 246 285 320 400 490 556 
1 4 12 22 35 54 88 122 159 194 234 284 355 410 492 560

loop_
_iza_sc_VertexSymbols
4.6.5.5.5.5
5_{2}.6.5_{2}.6.6_{2}.8

#MMJT_TO_anneal_parms 19 12.486698904 4.798257360 0.070496654 0.387425520 0.190406364 0.206752930 0.386722529 0.661738130 0.247659591 0.306682717 0.107868468 0.332300274 0.487525825 0.178385153 0.396754325 0.000000867 0.232019796 0.311032601 0.628476313 0.201343853
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 6 0
# 0 24 0
# 0 0 1
# 0 2 1
# 1 34 1
# 1 42 1

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111_2_8949 Dupes Run TOTOPOL

CIF file