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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_54_bgbmin.cif
# energy = 3.466183
#FD = 32.97 T-atoms/1000 Angstroms^3

_cell_length_a           8.6891
_cell_length_b           8.6891
_cell_length_c           5.5664
_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 0.44903 0.22451 0.42510
O O_11_1 0.58101 0.16201 0.74417
O O_11_2 0.30031 0.00000 1.00000
O O_11_3 0.37635 0.18818 0.16667

_iza_sc_Energy_eV_TO2 = 3.466183

_iza_sc_FrameworkDensity = 32.970401

_iza_sc_avgTD10 = 1010.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 66 101 130 164 210 264 316 368 440 512 582

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.8_{2}

#MMJT_TO_anneal_parms 10 8.689109030 5.566418947 0.449025137 0.224512506 0.425104432 0.581006596 0.162014984 0.744174952 0.300310818 0.188177399 3.466183292
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 21 0
# 0 38 0

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180a_1_54 Dupes Run TOTOPOL

CIF file