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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_39021_bgbmin.cif
# energy = 0.601163
#FD = 21.96 T-atoms/1000 Angstroms^3

_cell_length_a           11.1325
_cell_length_b           11.1325
_cell_length_c           5.8791
_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 0.07988 0.16511 0.07336
O O_11_1 0.17337 0.05105 0.05313
O O_11_2 0.00000 0.10887 0.25000
O O_12_1 0.13415 0.28859 0.19625
Si Si2 0.26133 0.35803 0.24155
O O_22_1 0.23000 0.50000 0.25000
O O_22_2 0.33373 0.32412 0.00080

_iza_sc_Energy_eV_TO2 = 0.601163

_iza_sc_FrameworkDensity = 21.959734

_iza_sc_avgTD10 = 1194.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 41 77 114 156 198 240 313 401 474 519 603 727 
1 4 12 28 50 77 110 149 204 262 314 375 451 547 637 715

loop_
_iza_sc_VertexSymbols
4.5.5.5.6_{2}.11
5.6.5.6.6.8

#MMJT_TO_anneal_parms 19 11.132455380 5.879101719 0.079883122 0.165113491 0.073362367 0.261331050 0.358029160 0.241549673 0.173373883 0.051053617 0.053129783 0.108872218 0.134152642 0.288591153 0.196251149 0.230004449 0.333728587 0.324122556 0.000804258 0.601163084
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 0
# 0 0 1
# 1 16 1
# 1 25 1

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112_2_39021 Dupes Run TOTOPOL

CIF file