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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_205_bgbmin.cif
# energy = 2.674380
#FD = 32.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.2591
_cell_length_b           5.2591
_cell_length_c           15.3278
_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 0.37884 0.23655 0.06876
O O_11_1 0.50000 0.00000 0.07808
O O_11_2 0.23947 0.00000 0.00000
O O_11_3 0.84773 0.69547 0.00000
O O_11_4 0.26142 0.13071 0.16667

_iza_sc_Energy_eV_TO2 = 2.674380

_iza_sc_FrameworkDensity = 32.684861

_iza_sc_avgTD10 = 1391.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 79 118 171 235 315 394 471 593 701 827 921

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{5}.6_{2}.11_{3}

#MMJT_TO_anneal_parms 9 5.259116335 15.327750167 0.378843238 0.236547336 0.068758351 0.078079699 0.239474220 0.695469185 0.130707555 2.674380049
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 8 0
# 0 13 0
# 0 25 0
# 0 32 0

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180_1_205 Dupes Run TOTOPOL

CIF file