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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1137_bgbmin.cif
# energy = 1.450375
#FD = 30.28 T-atoms/1000 Angstroms^3

_cell_length_a           6.2969
_cell_length_b           6.2969
_cell_length_c           11.5420
_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 0.36042 0.10179 0.39853
O O_11_1 0.30110 0.00000 1.00000
O O_11_2 0.18533 0.00000 0.50000
O O_11_3 0.35789 0.17894 0.66667
O O_11_4 0.60808 0.21617 0.50000

_iza_sc_Energy_eV_TO2 = 1.450375

_iza_sc_FrameworkDensity = 30.277233

_iza_sc_avgTD10 = 1471.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 80 132 195 258 323 404 499 606 718 829 949

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{2}.6_{2}.10_{14}

#MMJT_TO_anneal_parms 9 6.296900051 11.541993770 0.360422439 0.101791487 0.398525666 0.301097927 0.185333327 0.178944119 0.216165110 1.450374693
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 21 0
# 0 24 0
# 0 28 0
# 0 36 0

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180a_1_1137 Dupes Run TOTOPOL

CIF file