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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_880_bgbmin.cif
# energy = 0.113731
#FD = 25.04 T-atoms/1000 Angstroms^3

_cell_length_a           22.1715
_cell_length_b           22.1715
_cell_length_c           22.1715
_cell_angle_alpha        10.7961
_cell_angle_beta         10.7961
_cell_angle_gamma        10.7961
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.88947 0.87017 0.30899
O O_11_1 0.96495 0.75000 0.53505
O O_11_2 1.13315 0.36685 0.25000
O O_11_3 0.58494 0.55141 0.31489

_iza_sc_Energy_eV_TO2 = 0.113731

_iza_sc_FrameworkDensity = 25.043533

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 22.171540776 0.188426750 0.889472479 0.870170284 0.308985964 0.535045210 0.366854204 0.584938125 0.551412852 0.314888280 0.113731293
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 29 0
# 0 47 0
# 0 62 0

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167-2_1_880 Dupes Run TOTOPOL

CIF file