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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_572_bgbmin.cif
# energy = 4.480236
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2313
_cell_length_b           5.2313
_cell_length_c           15.1898
_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 1.00000 0.33265 0.09752
O O_11_1 1.00000 1.00000 0.08278
O O_11_2 0.87642 0.12358 0.16667
O O_11_3 0.62931 0.37069 0.16667
O O_11_4 0.82176 0.64352 0.00000

_iza_sc_Energy_eV_TO2 = 4.480236

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1445.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 85 135 184 244 318 400 490 590 698 814 939

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{2}.6_{2}.10_{2}

#MMJT_TO_anneal_parms 9 5.231297451 15.189837466 0.999999967 0.332654795 0.097516638 0.082775186 0.123581893 0.370686009 0.643522415 4.480235556
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 10 0
# 0 28 0
# 0 31 0
# 0 37 0

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181_1_572 Dupes Run TOTOPOL

CIF file