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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_30525_bgbmin.cif
# energy = 0.460276
#FD = 31.40 T-atoms/1000 Angstroms^3

_cell_length_a           7.7049
_cell_length_b           7.7049
_cell_length_c           3.7171
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35144 0.35144 0.50000
O O_12_1 0.15724 0.31448 0.25001
O O_12_2 0.55023 0.10051 0.25004
Si Si2 0.00000 0.35143 0.00000

_iza_sc_Energy_eV_TO2 = 0.460276

_iza_sc_FrameworkDensity = 31.396813

_iza_sc_avgTD10 = 1551.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932 
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{2}.10_{4}
6.6.6_{2}.6_{2}.6_{2}.10_{4}

#MMJT_TO_anneal_parms 10 7.704912148 3.717060842 0.351438636 0.351432115 0.157240375 0.314480831 0.250009478 0.550234748 0.100510197 0.250040512 0.460275778
# Graph Descriptor
# 150
# 2
# 5 8 
# 2
# 0 0 1
# 0 3 1

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150_2_30525 Dupes Run TOTOPOL

CIF file