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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_40535_bgbmin.cif
# energy = 0.760168
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           10.5281
_cell_length_b           10.5281
_cell_length_c           5.8484
_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 0.11913 0.12992 0.11517
O O_11_1 0.18977 0.01355 0.00000
O O_11_2 0.11108 0.00000 0.25000
O O_12_1 0.21186 0.23908 0.22053
Si Si2 0.29282 0.37020 0.22229
O O_22_1 0.20653 0.50000 0.25000
O O_22_2 0.37775 0.36365 0.46451

_iza_sc_Energy_eV_TO2 = 0.760168

_iza_sc_FrameworkDensity = 24.682109

_iza_sc_avgTD10 = 1264.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 42 84 119 161 211 264 334 413 483 553 659 768 
1 4 12 28 51 82 119 160 215 273 331 399 483 571 657 749

loop_
_iza_sc_VertexSymbols
4.5.5.5.6_{2}.10_{2}
5.6.5.6.6.10_{2}

#MMJT_TO_anneal_parms 19 10.528130021 5.848375332 0.119129793 0.129915833 0.115168718 0.292821641 0.370199495 0.222287123 0.189768824 0.013552326 0.000000000 0.111083858 0.211860714 0.239084328 0.220532570 0.206532339 0.377747940 0.363647901 0.464505298 0.760167929
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 15 0
# 0 0 1
# 1 16 1
# 1 25 1

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112_2_40535 Dupes Run TOTOPOL

CIF file