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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_62527_bgbmin.cif
# energy = 0.227207
#FD = 22.15 T-atoms/1000 Angstroms^3

_cell_length_a           11.5554
_cell_length_b           11.5554
_cell_length_c           5.4110
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39401 0.29960 0.24445
O O_12_1 0.26866 0.23317 0.25046
O O_12_2 0.01950 0.27267 0.25020
O O_12_3 0.12519 0.10623 0.00823
O O_12_4 0.39096 0.37743 0.49278
Si Si2 0.13403 0.18422 0.25547

_iza_sc_Energy_eV_TO2 = 0.227207

_iza_sc_FrameworkDensity = 22.145057

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 20 11.555354128 5.410989034 0.394009700 0.299603598 0.244450922 0.134029039 0.184217203 0.255471385 0.268659804 0.233172775 0.250463108 0.019501046 0.272665472 0.250198217 0.125192441 0.106228763 0.008234992 0.390959323 0.377427822 0.492780788 0.227207166
# Graph Descriptor
# 117
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 25 1
# 0 26 1

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117_2_62527 Dupes Run TOTOPOL

CIF file