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CIF file

# This CIF file was created by TO_anneal version 1.007

data_118_1_33_bgbmin.cif
# energy = 1.754454
#FD = 30.57 T-atoms/1000 Angstroms^3

_cell_length_a           5.2782
_cell_length_b           5.2782
_cell_length_c           9.3927
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24312 0.29363 0.08550
O O_11_1 0.50000 0.50000 0.12019
O O_11_2 0.27545 0.00000 0.03672
O O_11_3 0.16892 0.33108 0.25000

_iza_sc_Energy_eV_TO2 = 1.754454

_iza_sc_FrameworkDensity = 30.572169

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 10 5.278211653 9.392693158 0.243117858 0.293628019 0.085499624 0.120188216 0.275448038 0.000000019 0.036715402 0.331081147 1.754454493
# Graph Descriptor
# 118
# 1
# 0 
# 3
# 0 7 0
# 0 9 0
# 0 21 0

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118_1_33 Dupes Run TOTOPOL

CIF file