Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_175_2_355_bgbmin.cif
# energy = 0.971403
#FD = 25.32 T-atoms/1000 Angstroms^3

_cell_length_a           8.9916
_cell_length_b           8.9916
_cell_length_c           9.0234
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33588 0.33588 0.17725
O O_11_1 0.28918 0.14457 0.22139
O O_11_2 0.36042 0.36033 0.00000
O O_12_1 0.50703 0.14722 0.27182
Si Si2 0.66667 0.33333 0.32080
O O_22_1 0.66667 0.33333 0.50000

_iza_sc_Energy_eV_TO2 = 0.971403

_iza_sc_FrameworkDensity = 25.324724

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 14 8.991596594 9.023416465 0.335883959 0.335881532 0.177250685 0.320802151 0.289177978 0.144573122 0.221394734 0.360423710 0.360334416 0.507034535 0.147221754 0.271818474 0.971402775
# Graph Descriptor
# 175
# 2
# 0 2 
# 4
# 0 8 0
# 0 20 0
# 0 7 1
# 1 21 1

Viewer

175_2_355 Dupes Run TOTOPOL

CIF file