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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_947_bgbmin.cif
# energy = 4.465033
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.5560
_cell_length_b           7.5560
_cell_length_c           7.2810
_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 0.45493 0.15780 0.48785
O O_11_1 0.50000 0.00000 0.65105
O O_11_2 0.61580 0.23160 1.00000
O O_11_3 0.66667 0.33333 0.50000
O O_11_4 0.32607 0.16303 0.66667

_iza_sc_Energy_eV_TO2 = 4.465033

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 9 7.555983512 7.280982155 0.454934974 0.157799953 0.487851292 0.651050810 0.231598671 0.333333256 0.163034770 4.465032502
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 14 0
# 0 30 0
# 0 36 0
# 0 39 0

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180a_1_947 Dupes Run TOTOPOL

CIF file