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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_14433_bgbmin.cif
# energy = 0.621615
#FD = 22.65 T-atoms/1000 Angstroms^3

_cell_length_a           13.1920
_cell_length_b           13.1920
_cell_length_c           4.0600
_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 0.07253 0.39217 0.33316
O O_11_1 0.00000 0.39882 1.00000
O O_11_2 0.00000 0.31227 0.50000
O O_11_3 0.08926 0.50000 0.50000
O O_12_1 0.19021 0.35486 0.41557
Si Si2 0.26676 0.42303 0.70869
O O_22_1 0.33743 0.50000 0.50000
O O_22_2 0.21657 0.50000 1.00000
O O_22_3 0.34137 0.34137 0.88515

_iza_sc_Energy_eV_TO2 = 0.621615

_iza_sc_FrameworkDensity = 22.645084

_iza_sc_avgTD10 = 941.500

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 54 80 108 144 199 262 319 365 407 481 595 
1 4 11 23 38 56 82 120 165 213 258 299 360 443 521 592

loop_
_iza_sc_VertexSymbols
4.6.4.6_{4}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.14

#MMJT_TO_anneal_parms 18 13.191970181 4.060006487 0.072530077 0.392168646 0.333164299 0.266761413 0.423027080 0.708689263 0.398823318 0.312267767 0.089264496 0.190211983 0.354855838 0.415570697 0.337428941 0.216572729 0.341369829 0.885147053 0.621614899
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 34 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 42 1

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111_2_14433 Dupes Run TOTOPOL

CIF file