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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_32668_bgbmin.cif
# energy = 0.586000
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           13.2042
_cell_length_b           13.2042
_cell_length_c           6.3441
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11206 0.28221 0.23211
O O_11_1 0.23297 0.00000 0.25000
O O_11_2 0.21106 0.21106 0.25000
O O_11_3 0.11222 0.28198 0.00000
O O_12_1 0.12451 0.40276 0.25000
Si Si2 0.19918 0.50000 0.25000
O O_22_1 0.25618 0.49986 0.00000

_iza_sc_Energy_eV_TO2 = 0.586000

_iza_sc_FrameworkDensity = 21.697944

_iza_sc_avgTD10 = 922.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 85 117 153 194 240 292 349 409 473 542 
1 4 10 21 38 60 85 114 151 196 242 287 340 405 474 540

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{2}.6_{2}
4.4.6.0.6_{2}.6_{2}

#MMJT_TO_anneal_parms 15 13.204200673 6.344076614 0.112059220 0.282207768 0.232109890 0.199175253 0.232966045 0.211059143 0.112217774 0.281983902 0.124510697 0.402764117 0.249999851 0.256181963 0.499859175 0.585999981
# Graph Descriptor
# 124
# 2
# 0 8 
# 5
# 0 9 0
# 0 13 0
# 0 22 0
# 0 0 1
# 1 22 1

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124_2_32668 Dupes Run TOTOPOL

CIF file