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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1885_bgbmin.cif
# energy = 1.532636
#FD = 30.37 T-atoms/1000 Angstroms^3

_cell_length_a           12.5003
_cell_length_b           12.5003
_cell_length_c           2.9196
_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 0.46560 0.13849 0.24764
O O_11_1 0.35721 0.00000 1.00000
O O_11_2 0.60485 0.20970 1.00000
O O_11_3 0.55420 0.10840 0.50000
O O_11_4 0.42241 0.21121 0.66667

_iza_sc_Energy_eV_TO2 = 1.532636

_iza_sc_FrameworkDensity = 30.372701

_iza_sc_avgTD10 = 1498.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 75 120 181 268 353 416 502 617 736 855 965

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

#MMJT_TO_anneal_parms 9 12.500288407 2.919625391 0.465604341 0.138489469 0.247635530 0.357208481 0.209701063 0.108397574 0.211207024 1.532636223
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 23 0
# 0 35 0
# 0 36 0
# 0 39 0

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180a_1_1885 Dupes Run TOTOPOL

CIF file