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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_57683_bgbmin.cif
# energy = 0.163192
#FD = 20.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.0447
_cell_length_b           10.0447
_cell_length_c           4.9467
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36425 0.25238 0.28187
O O_11_1 0.50000 0.34160 0.25000
O O_11_2 0.24598 0.31359 0.47128
O O_12_1 0.40452 0.10282 0.41186
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.163192

_iza_sc_FrameworkDensity = 20.035760

_iza_sc_avgTD10 = 891.800

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 58 84 115 146 184 231 287 335 383 449 519 
1 4 8 24 38 54 88 116 150 184 232 282 334 400 446 510

loop_
_iza_sc_VertexSymbols
3.6.6.8_{2}.6.8_{2}
3.3.8_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 12 10.044723006 4.946730545 0.364249640 0.252381900 0.281865286 0.341601370 0.245983908 0.313588526 0.471276637 0.404516136 0.102816047 0.411856408 0.163191564
# Graph Descriptor
# 112
# 2
# 0 15 
# 3
# 0 14 0
# 0 25 0
# 0 0 1

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112_2_57683 Dupes Run TOTOPOL

CIF file