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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_746_bgbmin.cif
# energy = 3.726264
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1391
_cell_length_b           7.1391
_cell_length_c           7.1391
_cell_angle_alpha        85.0473
_cell_angle_beta         85.0473
_cell_angle_gamma        85.0473
_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 0.89611 0.68319 0.48837
O O_11_1 1.08671 0.75000 0.41329
O O_11_2 0.84087 0.65913 0.25000
O O_11_3 1.10908 0.39092 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.726264

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 1463.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 75 118 176 248 332 430 537 658 789 934 1089

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8_{4}.10

#MMJT_TO_anneal_parms 8 7.139083755 1.484355806 0.896113631 0.683188589 0.488368208 0.413293936 0.659133179 0.390921500 3.726264157
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 29 0
# 0 34 0
# 0 35 0
# 0 49 0

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167-2_1_746 Dupes Run TOTOPOL

CIF file