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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_15_bgbmin.cif
# energy = 2.240908
#FD = 32.28 T-atoms/1000 Angstroms^3

_cell_length_a           4.9785
_cell_length_b           4.9785
_cell_length_c           17.3209
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33920 0.21069 0.07296
O O_11_1 1.00000 1.00000 0.08926
O O_11_2 0.50000 0.00000 0.06597
O O_11_3 0.83942 0.67884 0.00000
O O_11_4 0.34026 0.17013 0.16667

_iza_sc_Energy_eV_TO2 = 2.240908

_iza_sc_FrameworkDensity = 32.276474

_iza_sc_avgTD10 = 1322.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 76 116 165 223 292 371 458 553 653 766 883

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{20}.6_{2}.10_{8}

#MMJT_TO_anneal_parms 9 4.978488293 17.320863650 0.339195909 0.210688789 0.072963348 0.089262289 0.065967954 0.678837563 0.170132237 2.240907916
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 7 0
# 0 8 0
# 0 25 0
# 0 32 0

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180_1_15 Dupes Run TOTOPOL

CIF file