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CIF file

# This CIF file was created by TO_anneal version 1.009

data_159_2_1977_bgbmin.cif
# energy = 0.486492
#FD = 25.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.8665
_cell_length_b           9.8665
_cell_length_c           5.6197
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 c'
_symmetry_Int_Tables_number 159

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31800 0.37598 0.00000
O O_11_1 0.27829 0.27668 0.24866
O O_12_1 0.19704 0.44734 0.00922
O O_12_2 0.51146 0.02292 0.00784
Si Si2 0.34037 0.00003 0.01254
O O_22_1 0.26138 0.00011 0.26278

_iza_sc_Energy_eV_TO2 = 0.486492

_iza_sc_FrameworkDensity = 25.328668

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 19 9.866483626 5.619704211 0.317995724 0.375982327 0.340372791 0.000026583 0.012535336 0.278286946 0.276684418 0.248658414 0.197040617 0.447343865 0.009216982 0.511461923 0.022923968 0.007841287 0.261381350 0.000110526 0.262776556 0.486491804
# Graph Descriptor
# 159
# 2
# 0 0 
# 4
# 0 7 0
# 0 1 1
# 0 6 1
# 1 9 1

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159_2_1977 Dupes Run TOTOPOL

CIF file