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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1145_bgbmin.cif
# energy = 3.261456
#FD = 31.73 T-atoms/1000 Angstroms^3

_cell_length_a           6.1755
_cell_length_b           6.1755
_cell_length_c           11.4511
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35060 0.17530 0.41834
O O_11_1 0.18221 0.00000 1.00000
O O_11_2 0.31544 0.00000 0.50000
O O_11_3 0.62368 0.24735 1.00000
O O_11_4 0.26095 0.13047 0.16667

_iza_sc_Energy_eV_TO2 = 3.261456

_iza_sc_FrameworkDensity = 31.729118

_iza_sc_avgTD10 = 1471.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 80 132 195 258 323 404 499 606 718 829 949

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{2}.6_{2}.10_{14}

#MMJT_TO_anneal_parms 9 6.175508624 11.451098440 0.350604027 0.175302005 0.418337930 0.182214685 0.315440221 0.247352122 0.130474622 3.261455923
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 21 0
# 0 24 0
# 0 30 0
# 0 33 0

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180a_1_1145 Dupes Run TOTOPOL

CIF file