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CIF file

# This CIF file was created by TO_anneal version 1.009

data_182_2_2063_bgbmin.cif
# energy = 0.004503
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           8.5097
_cell_length_b           8.5097
_cell_length_c           19.1587
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63 2 2'
_symmetry_Int_Tables_number 182

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19996 0.00001 0.07653
O O_11_1 0.17865 0.17866 0.08425
O O_11_2 0.28198 0.00000 0.00000
O O_12_1 0.33304 0.00000 0.13715
Si Si2 0.00000 0.33337 0.22182
O O_22_1 0.41078 0.20539 0.25000
O O_22_2 0.12800 0.25600 0.25000
O O_22_3 0.07745 0.53873 0.25000

_iza_sc_Energy_eV_TO2 = 0.004503

_iza_sc_FrameworkDensity = 19.974885

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 18 8.509712655 19.158721928 0.199963875 0.000010599 0.076534124 0.000002852 0.333371138 0.221823618 0.178654395 0.178661756 0.084254874 0.281980407 0.333036344 0.000004752 0.137148327 0.205388245 0.255996894 0.538725289 0.004502546
# Graph Descriptor
# 182
# 2
# 0 0 
# 6
# 0 1 0
# 0 8 0
# 0 4 1
# 1 14 1
# 1 18 1
# 1 21 1

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182_2_2063 Dupes Run TOTOPOL

CIF file