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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_132_bgbmin.cif
# energy = 0.647114
#FD = 14.07 T-atoms/1000 Angstroms^3

_cell_length_a           10.8447
_cell_length_b           10.8447
_cell_length_c           10.8447
_cell_angle_alpha        57.6421
_cell_angle_beta         57.6421
_cell_angle_gamma        57.6421
_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 1.12959 0.41763 0.37041
O O_11_1 0.77248 0.73770 0.51706
O O_11_2 1.08165 0.41835 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.647114

_iza_sc_FrameworkDensity = 14.068422

_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 10.844652429 1.006044823 1.129586778 0.417627499 0.370413085 0.772480438 0.737696340 0.517055568 0.418350044 0.647114307
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 13 0
# 0 34 0
# 0 49 0

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167-2_1_132 Dupes Run TOTOPOL

CIF file