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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1000_bgbmin.cif
# energy = 1.603888
#FD = 27.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.5471
_cell_length_b           9.5471
_cell_length_c           5.6076
_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 0.44374 0.13617 0.40636
O O_11_1 0.50000 0.00000 0.29612
O O_11_2 0.61785 0.23571 0.50000
O O_11_3 0.40776 0.20388 0.16667
O O_11_4 0.36946 0.18473 0.66667

_iza_sc_Energy_eV_TO2 = 1.603888

_iza_sc_FrameworkDensity = 27.110294

_iza_sc_avgTD10 = 1090.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 89 131 191 244 301 389 489 563 650 792

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 9 9.547083626 5.607572956 0.443740032 0.136173096 0.406362414 0.296124619 0.235708131 0.203878347 0.184730375 1.603888417
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 14 0
# 0 36 0
# 0 38 0
# 0 39 0

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180a_1_1000 Dupes Run TOTOPOL

CIF file