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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_484_bgbmin.cif
# energy = 0.654505
#FD = 27.17 T-atoms/1000 Angstroms^3

_cell_length_a           11.6747
_cell_length_b           11.6747
_cell_length_c           3.7412
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42966 0.10586 0.21455
O O_11_1 0.29323 0.29323 0.00000
O O_11_2 0.39881 0.39881 0.50000
O O_11_3 0.57274 0.42726 0.00000
O O_11_4 0.42998 0.21499 0.50000

_iza_sc_Energy_eV_TO2 = 0.654505

_iza_sc_FrameworkDensity = 27.173724

_iza_sc_avgTD10 = 1276.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 76 115 168 223 273 334 413 497 587 679 773

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10_{14}

#MMJT_TO_anneal_parms 9 11.674673243 3.741209124 0.429662715 0.105859285 0.214554763 0.293230304 0.398811471 0.427261879 0.214987706 0.654505240
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 12 0
# 0 13 0
# 0 26 0
# 0 29 0

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177_1_484 Dupes Run TOTOPOL

CIF file