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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_151_bgbmin.cif
# energy = 1.215652
#FD = 28.01 T-atoms/1000 Angstroms^3

_cell_length_a           10.1754
_cell_length_b           10.1754
_cell_length_c           4.7777
_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 0.39103 0.31710 0.22163
O O_11_1 0.50000 0.00000 0.24556
O O_11_2 0.26395 0.00000 0.00000
O O_11_3 0.27349 0.00000 0.50000
O O_11_4 0.45164 0.22582 0.00000

_iza_sc_Energy_eV_TO2 = 1.215652

_iza_sc_FrameworkDensity = 28.011039

_iza_sc_avgTD10 = 1294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 68 108 165 229 286 362 450 531 622 745 870

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.9_{4}

#MMJT_TO_anneal_parms 9 10.175381248 4.777712482 0.391031994 0.317095087 0.221630349 0.245557680 0.263953544 0.273490612 0.225819092 1.215652470
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 7 0
# 0 10 0
# 0 11 0
# 0 28 0

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177_1_151 Dupes Run TOTOPOL

CIF file