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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_753_bgbmin.cif
# energy = 3.495548
#FD = 30.30 T-atoms/1000 Angstroms^3

_cell_length_a           8.9646
_cell_length_b           8.9646
_cell_length_c           8.9646
_cell_angle_alpha        115.1935
_cell_angle_beta         115.1935
_cell_angle_gamma        115.1935
_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 0.98695 0.81860 0.27940
O O_11_1 1.12522 0.75000 0.37478
O O_11_2 0.79164 0.70836 0.25000
O O_11_3 0.94051 0.75000 0.55949
O O_11_4 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 3.495548

_iza_sc_FrameworkDensity = 30.303063

_iza_sc_avgTD10 = 1311.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 165 218 289 380 464 550 670 806 914

loop_
_iza_sc_VertexSymbols
4.6.4.14_{24}.6.6

#MMJT_TO_anneal_parms 8 8.964630113 2.010506319 0.986946692 0.818599908 0.279402643 0.374777378 0.708358657 0.559485491 3.495547522
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 29 0
# 0 34 0
# 0 40 0
# 0 50 0

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167-2_1_753 Dupes Run TOTOPOL

CIF file