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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_908_bgbmin.cif
# energy = 3.279328
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7884
_cell_length_b           5.7884
_cell_length_c           12.4065
_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 0.32412 0.17521 0.07798
O O_11_1 0.27933 0.00000 0.00000
O O_11_2 0.87920 0.12080 0.16667
O O_11_3 0.86716 0.73432 0.00000
O O_11_4 0.62337 0.24674 0.00000

_iza_sc_Energy_eV_TO2 = 3.279328

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 9 5.788444905 12.406467630 0.324116805 0.175213821 0.077979679 0.279329932 0.120795118 0.734323876 0.246741949 3.279328250
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 19 0
# 0 25 0
# 0 32 0
# 0 34 0

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181_1_908 Dupes Run TOTOPOL

CIF file