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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_534_bgbmin.cif
# energy = 0.055189
#FD = 16.60 T-atoms/1000 Angstroms^3

_cell_length_a           8.9743
_cell_length_b           8.9743
_cell_length_c           8.9766
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.25000
O O_12_1 0.00000 0.35215 0.35209
O O_13_1 0.14785 0.50000 0.14790
Si Si2 0.00000 0.25016 0.50000
O O_22_1 0.14736 0.14736 0.50000
Si Si3 0.24984 0.50000 0.00000
O O_33_1 0.35264 0.35264 0.00000

_iza_sc_Energy_eV_TO2 = 0.055189

_iza_sc_FrameworkDensity = 16.598416

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 11 8.974339410 8.976553177 0.249997830 0.250160670 0.249841937 0.352148763 0.352092047 0.147853118 0.147904976 0.147361637 0.352638869 0.055189424
# Graph Descriptor
# 123
# 3
# 2 5 6 
# 4
# 0 0 1
# 0 0 2
# 1 4 1
# 2 5 2

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123_3_534 Dupes Run TOTOPOL

CIF file