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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_597_bgbmin.cif
# energy = 1.145947
#FD = 20.62 T-atoms/1000 Angstroms^3

_cell_length_a           13.0846
_cell_length_b           13.0846
_cell_length_c           3.9248
_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 0.48048 0.12918 0.17560
O O_11_1 0.40288 0.40288 0.00000
O O_11_2 0.59906 0.40094 0.00000
O O_11_3 0.57020 0.42980 0.50000
O O_11_4 0.44223 0.22112 0.00000

_iza_sc_Energy_eV_TO2 = 1.145947

_iza_sc_FrameworkDensity = 20.621009

_iza_sc_avgTD10 = 1049.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 61 93 132 177 226 282 347 415 484 559 645

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 9 13.084581063 3.924831843 0.480481301 0.129179604 0.175604177 0.402880280 0.400937910 0.429799039 0.221115889 1.145947358
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 12 0
# 0 26 0
# 0 27 0
# 0 28 0

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177_1_597 Dupes Run TOTOPOL

CIF file