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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_706_bgbmin.cif
# energy = 3.963403
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1430
_cell_length_b           7.1430
_cell_length_c           7.1430
_cell_angle_alpha        95.0192
_cell_angle_beta         95.0192
_cell_angle_gamma        95.0192
_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 1.13129 0.98732 0.36871
O O_11_1 1.20350 0.75000 0.29650
O O_11_2 0.87566 0.75000 0.62434
O O_11_3 0.95207 0.54793 0.25000
O O_11_4 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 3.963403

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1463.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 75 118 176 248 332 430 537 658 789 934 1089

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8_{4}.10

#MMJT_TO_anneal_parms 8 7.143017033 1.658398669 1.131288588 0.987315205 0.368709322 0.296500568 0.624340006 0.547931452 3.963403004
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 29 0
# 0 30 0
# 0 47 0
# 0 50 0

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167-2_1_706 Dupes Run TOTOPOL

CIF file