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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_43793_bgbmin.cif
# energy = 0.745294
#FD = 21.16 T-atoms/1000 Angstroms^3

_cell_length_a           6.3719
_cell_length_b           6.3777
_cell_length_c           4.6519
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.16835 0.75000
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.30201 0.30196 0.87509
Si Si2 0.16845 0.50000 1.00000
O O_22_1 0.00000 0.50000 0.75000

_iza_sc_Energy_eV_TO2 = 0.745294

_iza_sc_FrameworkDensity = 21.159387

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 10 6.371889407 6.377676000 4.651855539 0.168346547 0.168447543 0.499999962 0.302005292 0.301959583 0.875092321 0.499999999 0.745293758
# Graph Descriptor
# 17
# 2
# 4 10 
# 3
# 0 7 0
# 0 0 1
# 1 5 1

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17_2_43793 Dupes Run TOTOPOL

CIF file