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CIF file

# This CIF file was created by TO_anneal version 1.009

data_176_2_5182_bgbmin.cif
# energy = 0.008845
#FD = 22.39 T-atoms/1000 Angstroms^3

_cell_length_a           4.8905
_cell_length_b           4.8905
_cell_length_c           17.2474
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.09367
O O_11_1 0.00000 0.00000 0.00000
O O_12_1 0.04688 0.33333 0.12500
Si Si2 0.33333 0.66667 0.15633
O O_22_1 0.33333 0.66667 0.25000

_iza_sc_Energy_eV_TO2 = 0.008845

_iza_sc_FrameworkDensity = 22.394101

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 7 4.890473429 17.247410834 0.093668423 0.156332779 0.046875820 0.333332272 0.125001499 0.008845110
# Graph Descriptor
# 176
# 2
# 1 3 
# 3
# 0 7 0
# 0 0 1
# 1 15 1

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176_2_5182 Dupes Run TOTOPOL

CIF file