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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_24997_bgbmin.cif
# energy = 0.461383
#FD = 25.20 T-atoms/1000 Angstroms^3

_cell_length_a           12.3677
_cell_length_b           12.3677
_cell_length_c           4.1515
_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 0.10640 0.27667 0.74085
O O_11_1 0.00000 0.26845 0.50000
O O_11_2 0.15934 0.15934 0.85337
O O_12_1 0.18111 0.31958 0.50820
O O_12_2 0.12054 0.37655 0.00594
Si Si2 0.22185 0.39216 0.26621
O O_22_1 0.23086 0.50000 0.50000
O O_22_2 0.33872 0.33872 0.15090

_iza_sc_Energy_eV_TO2 = 0.461383

_iza_sc_FrameworkDensity = 25.196174

_iza_sc_avgTD10 = 1042.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 92 132 176 225 282 344 420 507 584 662 
1 4 10 21 38 61 92 132 176 225 282 344 420 507 584 662

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 12.367692151 4.151528816 0.106397575 0.276672865 0.740853611 0.221852276 0.392161918 0.266210198 0.268449145 0.159339794 0.853366620 0.181112585 0.319580636 0.508195183 0.120542408 0.376552830 0.005936728 0.230864573 0.338722978 0.150898692 0.461383038
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 25 0
# 0 42 0
# 0 0 1
# 0 1 1
# 1 34 1
# 1 42 1

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111_2_24997 Dupes Run TOTOPOL

CIF file