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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_47087_bgbmin.cif
# energy = 0.520319
#FD = 23.85 T-atoms/1000 Angstroms^3

_cell_length_a           12.1216
_cell_length_b           12.1216
_cell_length_c           4.5666
_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 0.11451 0.22497 0.44574
O O_11_1 0.00000 0.23386 0.25000
O O_11_2 0.18235 0.12417 0.27964
O O_12_1 0.35035 0.15968 0.03549
Si Si2 0.37381 0.27454 0.21704
O O_22_1 0.50000 0.31841 0.25000
O O_22_2 0.28216 0.34939 0.05786

_iza_sc_Energy_eV_TO2 = 0.520319

_iza_sc_FrameworkDensity = 23.845634

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 19 12.121573306 4.566601635 0.114506257 0.224974192 0.445735734 0.373806743 0.274542533 0.217040398 0.233861672 0.182348668 0.124174184 0.279641744 0.350345581 0.159680527 0.035486377 0.318407347 0.282160507 0.349391119 0.057859190 0.520319013
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 25 0
# 0 25 1
# 1 14 1
# 1 25 1

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112_2_47087 Dupes Run TOTOPOL

CIF file