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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_19902_bgbmin.cif
# energy = 0.227239
#FD = 22.84 T-atoms/1000 Angstroms^3

_cell_length_a           8.9243
_cell_length_b           8.9243
_cell_length_c           8.7944
_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 0.10381 0.34384 0.09933
O O_11_1 0.00000 0.23375 1.00000
O O_11_2 0.14094 0.50000 1.00000
O O_11_3 0.25907 0.25907 0.14228
O O_12_1 0.00093 0.35861 0.75026
Si Si2 0.10408 0.34363 0.59890
O O_22_1 0.00000 0.23339 0.50000
O O_22_2 0.14062 0.50000 0.50000
O O_22_3 0.25943 0.25943 0.64141

_iza_sc_Energy_eV_TO2 = 0.227239

_iza_sc_FrameworkDensity = 22.843535

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 8.924318733 8.794406413 0.103811573 0.343836611 0.099326691 0.104084405 0.343630950 0.598897651 0.233749436 0.140942851 0.259073634 0.142275368 0.000931985 0.358608728 0.750257015 0.233392896 0.140623958 0.259434034 0.641414241 0.227238629
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 33 0
# 0 42 0
# 0 25 1
# 1 25 1
# 1 34 1
# 1 42 1

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111_2_19902 Dupes Run TOTOPOL

CIF file