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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_54_bgbmin.cif
# energy = 4.016349
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6860
_cell_length_b           5.6860
_cell_length_c           5.6860
_cell_angle_alpha        96.4906
_cell_angle_beta         96.4906
_cell_angle_gamma        96.4906
_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 1.00000 0.41193 0.00001
O O_11_1 0.67686 0.47385 0.21390
O O_11_2 0.81272 0.81272 0.51018

_iza_sc_Energy_eV_TO2 = 4.016349

_iza_sc_FrameworkDensity = 33.333222

_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 5.685976654 1.684078899 0.999999559 0.411932921 0.000010749 0.676858244 0.473846754 0.213904604 0.812722552 0.812717340 0.510183847 4.016349286
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 23 0
# 0 43 0

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161-2_1_54 Dupes Run TOTOPOL

CIF file