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CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_97487_bgbmin.cif
# energy = 0.962455
#FD = 25.42 T-atoms/1000 Angstroms^3

_cell_length_a           17.6295
_cell_length_b           17.6295
_cell_length_c           5.2612
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18318 0.00000 0.21144
O O_11_1 0.24848 0.00000 1.00000
O O_11_2 0.17819 0.00000 0.50000
O O_11_3 0.15753 0.07876 0.86941
O O_12_1 0.21955 -0.06436 0.33396
Si Si2 0.38414 0.11297 0.53169
O O_22_1 0.42492 0.21246 0.58094
O O_23_1 0.45051 0.10424 0.70491
O O_23_2 0.40400 0.10921 1.22028
Si Si3 0.46741 0.09953 0.99998
O O_33_1 0.43047 0.00000 1.00000
O O_33_2 0.57271 0.14541 1.06823

_iza_sc_Energy_eV_TO2 = 0.962455

_iza_sc_FrameworkDensity = 25.421820

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

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

#MMJT_TO_anneal_parms 29 17.629500557 5.261204891 0.183182783 0.000001720 0.211442356 0.384140161 0.112966859 0.531689555 0.467405604 0.099527814 0.999984845 0.248478388 0.178191705 0.078762889 0.869409646 0.219554937 -0.064355530 0.333956660 0.212459693 0.580937333 0.450508529 0.104237939 0.704906295 0.404004514 0.109205080 1.220283329 0.430471318 0.145413785 1.068231973 0.962455466
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 36 0
# 0 19 1
# 1 48 1
# 1 0 2
# 1 2 2
# 2 20 2
# 2 45 2

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164_3_97487 Dupes Run TOTOPOL

CIF file