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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_27_bgbmin.cif
# energy = 1.463319
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.8721
_cell_length_b           5.8721
_cell_length_c           5.8721
_cell_angle_alpha        103.2669
_cell_angle_beta         103.2669
_cell_angle_gamma        103.2669
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.76546 0.64595 0.23497
O O_11_1 0.62901 0.42363 0.00001
O O_11_2 0.99998 0.81766 0.17151

_iza_sc_Energy_eV_TO2 = 1.463319

_iza_sc_FrameworkDensity = 32.767125

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 11 5.872100383 1.802348072 0.765455476 0.645945686 0.234974255 0.629008027 0.423632555 0.000009712 0.999975833 0.817664990 0.171506461 1.463318647
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 17 0
# 0 48 0

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161-2_1_27 Dupes Run TOTOPOL

CIF file