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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_29501_bgbmin.cif
# energy = 0.275757
#FD = 24.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.4798
_cell_length_b           8.4798
_cell_length_c           9.0356
_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 0.09885 0.33665 0.35864
O O_11_1 0.00000 0.50000 0.38668
O O_11_2 0.00000 0.21895 0.25000
O O_12_1 0.25460 0.33817 0.26216
O O_12_2 0.27861 0.15652 0.01958
Si Si2 0.31713 0.16321 0.19568
O O_22_1 0.50000 0.15369 0.25000
O O_22_2 0.23132 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.275757

_iza_sc_FrameworkDensity = 24.625795

_iza_sc_avgTD10 = 1190.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 75 110 153 197 255 314 378 456 530 617 710 
1 4 11 23 45 76 112 153 198 255 314 379 457 532 615 716

loop_
_iza_sc_VertexSymbols
4.6.5_{2}.6.6.7
4.6.5.6.5.7

#MMJT_TO_anneal_parms 18 8.479809836 9.035610491 0.098845081 0.336648750 0.358638366 0.317130484 0.163205700 0.195681072 0.386675707 0.218952209 0.254601041 0.338173305 0.262164617 0.278608759 0.156519391 0.019579661 0.153691193 0.231321630 0.275756762
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 13 0
# 0 0 1
# 0 25 1
# 1 14 1
# 1 15 1

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112_2_29501 Dupes Run TOTOPOL

CIF file