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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_6_bgbmin.cif
# energy = 0.638567
#FD = 15.19 T-atoms/1000 Angstroms^3

_cell_length_a           10.1244
_cell_length_b           10.1244
_cell_length_c           10.1244
_cell_angle_alpha        63.4679
_cell_angle_beta         63.4679
_cell_angle_gamma        63.4679
_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 0.85850 0.60492 0.60492
O O_11_1 1.24176 1.00544 0.25000
O O_11_2 1.11013 0.38987 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.638567

_iza_sc_FrameworkDensity = 15.187512

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 9 10.124436298 1.107723230 0.858504089 0.604924385 0.604924335 1.241760449 1.005440307 0.250000489 0.389868414 0.638566920
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 7 0
# 0 35 0
# 0 49 0

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167-2_1_6 Dupes Run TOTOPOL

CIF file