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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1117_bgbmin.cif
# energy = 4.983897
#FD = 30.67 T-atoms/1000 Angstroms^3

_cell_length_a           8.2952
_cell_length_b           8.2952
_cell_length_c           6.5659
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52377 0.17981 0.67411
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.66667 0.33333 0.25000
O O_11_3 0.50000 0.00000 0.75000
O O_11_4 0.33078 0.16539 0.58333

_iza_sc_Energy_eV_TO2 = 4.983897

_iza_sc_FrameworkDensity = 30.669468

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887

loop_
_iza_sc_VertexSymbols
4.6.4.14_{12}.6.6

#MMJT_TO_anneal_parms 9 8.295179753 6.565877309 0.523772407 0.179805327 0.674111725 0.499999812 0.333332882 0.000000254 0.165391315 4.983897450
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 29 0
# 0 33 0
# 0 35 0

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178a_1_1117 Dupes Run TOTOPOL

CIF file