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CIF file

# This CIF file was created by TO_anneal version 1.007

data_82_1_17_bgbmin.cif
# energy = 0.132021
#FD = 32.22 T-atoms/1000 Angstroms^3

_cell_length_a           6.5874
_cell_length_b           6.5874
_cell_length_c           5.7211
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10292 0.25037 0.12487
O O_11_1 0.24560 0.04674 0.10510
O O_11_2 0.24560 0.45371 0.14479

_iza_sc_Energy_eV_TO2 = 0.132021

_iza_sc_FrameworkDensity = 32.224146

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 11 6.587422704 5.721073249 0.102922801 0.250371486 0.124867996 0.245599871 0.046739509 0.105096417 0.245595822 0.453709094 0.144787385 0.132021240
# Graph Descriptor
# 82
# 1
# 0 
# 2
# 0 15 0
# 0 20 0

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82_1_17 Dupes Run TOTOPOL

CIF file