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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_395_bgbmin.cif
# energy = 3.143020
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.4807
_cell_length_b           5.4807
_cell_length_c           14.0786
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28642 0.15067 0.07667
O O_11_1 0.50000 0.50000 0.07769
O O_11_2 0.26813 0.26813 0.16667
O O_11_3 0.87345 0.12655 0.16667
O O_11_4 0.87953 0.75907 0.00000

_iza_sc_Energy_eV_TO2 = 3.143020

_iza_sc_FrameworkDensity = 32.765061

_iza_sc_avgTD10 = 1391.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 79 118 171 235 315 394 471 593 701 827 921

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{5}.6_{2}.11_{3}

#MMJT_TO_anneal_parms 9 5.480749097 14.078610499 0.286416698 0.150671712 0.076667831 0.077689047 0.268131716 0.126549081 0.759066985 3.143019820
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 9 0
# 0 13 0
# 0 25 0
# 0 32 0

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181_1_395 Dupes Run TOTOPOL

CIF file