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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_483_bgbmin.cif
# energy = 1.129202
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           12.5543
_cell_length_b           12.5543
_cell_length_c           3.9450
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43223 0.09833 0.17146
O O_11_1 0.31423 0.31423 0.00000
O O_11_2 0.37347 0.37347 0.50000
O O_11_3 0.55724 0.44276 0.00000
O O_11_4 0.40506 0.20253 0.00000

_iza_sc_Energy_eV_TO2 = 1.129202

_iza_sc_FrameworkDensity = 22.285152

_iza_sc_avgTD10 = 1148.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 66 101 146 199 250 306 375 449 526 611 707

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 9 12.554270267 3.945045919 0.432232499 0.098332452 0.171457862 0.314231121 0.373469117 0.442758694 0.202529001 1.129201533
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 12 0
# 0 13 0
# 0 26 0
# 0 28 0

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177_1_483 Dupes Run TOTOPOL

CIF file