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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201659_bgbmin.cif
# energy = 0.629453
#FD = 28.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.4420
_cell_length_b           8.2900
_cell_length_c           5.9411
_cell_angle_alpha        90.0000
_cell_angle_beta         87.7757
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30983 0.05992 0.13299
O O_11_1 0.37273 0.00000 0.38020
O O_12_1 0.37475 0.24964 0.12783
O O_12_2 0.12371 0.00002 0.13292
Si Si2 0.50000 0.37072 0.25000

_iza_sc_Energy_eV_TO2 = 0.629453

_iza_sc_FrameworkDensity = 28.883409

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 8.441984440 8.289955184 5.941052629 1.531975302 0.309827708 0.059918769 0.132993186 0.370715168 0.372734774 0.000000000 0.380199894 0.374750451 0.249635757 0.127827620 0.123710627 0.000018657 0.132919988 0.629453500
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 19 0
# 0 0 1
# 0 4 1

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15_2_201659 Dupes Run TOTOPOL

CIF file