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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_43674_bgbmin.cif
# energy = 0.756750
#FD = 21.27 T-atoms/1000 Angstroms^3

_cell_length_a           6.3605
_cell_length_b           6.3673
_cell_length_c           4.6443
_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 0.16894 0.75000
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.30156 0.30154 0.87518
Si Si2 0.16901 0.50000 0.00000
O O_22_1 0.00000 0.50000 0.75000

_iza_sc_Energy_eV_TO2 = 0.756750

_iza_sc_FrameworkDensity = 21.266314

_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 6.360538246 6.367306416 4.644277405 0.168944147 0.169014232 0.499999972 0.301555967 0.301542572 0.875177583 0.499999351 0.756749503
# Graph Descriptor
# 17
# 2
# 4 8 
# 3
# 0 7 0
# 0 1 1
# 1 5 1

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17_2_43674 Dupes Run TOTOPOL

CIF file