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CIF file

# This CIF file was created by TO_anneal version 1.007

data_228_1_114_bgbmin.cif
# energy = 1.007447
#FD = 23.27 T-atoms/1000 Angstroms^3

_cell_length_a           20.2075
_cell_length_b           20.2075
_cell_length_c           20.2075
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d -3 c:1'
_symmetry_Int_Tables_number 228

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29006 0.07636 0.03943
O O_11_1 0.30925 0.00000 0.00000
O O_11_2 0.23471 0.12500 0.01529
O O_11_3 0.22475 0.11776 -0.09021

_iza_sc_Energy_eV_TO2 = 1.007447

_iza_sc_FrameworkDensity = 23.268192

_iza_sc_avgTD10 = 1270.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 48 85 116 160 215 269 336 408 479 567 662 753

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.9

#MMJT_TO_anneal_parms 9 20.207512712 0.290061248 0.076360389 0.039426955 0.309254639 0.015285499 0.224750653 0.117756972 -0.090205414 1.007446910
# Graph Descriptor
# 228
# 1
# 0 
# 3
# 0 5 0
# 0 30 0
# 0 35 0

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228_1_114 Dupes Run TOTOPOL

CIF file