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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_15_bgbmin.cif
# energy = 4.416363
#FD = 37.62 T-atoms/1000 Angstroms^3

_cell_length_a           11.4705
_cell_length_b           11.4705
_cell_length_c           11.4705
_cell_angle_alpha        61.5874
_cell_angle_beta         61.5874
_cell_angle_gamma        61.5874
_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 0.95563 0.42876 0.40636
O O_11_1 0.76257 0.58599 0.30580
O O_11_2 1.01944 0.75000 0.48056
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 4.416363

_iza_sc_FrameworkDensity = 37.619342

_iza_sc_avgTD10 = 1076.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 103 137 177 230 282 339 410 484 549 633

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 9 11.470533495 1.074902542 0.955625539 0.428761991 0.406359812 0.762566537 0.585994222 0.305802524 0.480561549 4.416362910
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 8 0
# 0 27 0
# 0 49 0

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167-2_1_15 Dupes Run TOTOPOL

CIF file