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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_506_bgbmin.cif
# energy = 2.038409
#FD = 110.63 T-atoms/1000 Angstroms^3

_cell_length_a           17.3320
_cell_length_b           17.3320
_cell_length_c           17.3320
_cell_angle_alpha        4.4453
_cell_angle_beta         4.4453
_cell_angle_gamma        4.4453
_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 0.84421 0.47276 0.46238
O O_11_1 1.18460 0.75000 0.31540
O O_11_2 0.82421 0.75000 0.67579
O O_11_3 0.95149 0.54851 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 2.038409

_iza_sc_FrameworkDensity = 110.633911

_iza_sc_avgTD10 = 1459.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 128 181 242 319 412 500 598 722 854 973

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 8 17.331958276 0.077584890 0.844210544 0.472759904 0.462378262 0.315404804 0.675791404 0.548507688 2.038408708
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 27 0
# 0 31 0
# 0 35 0
# 0 49 0

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167-2_1_506 Dupes Run TOTOPOL

CIF file