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CIF file

# This CIF file was created by TO_anneal version 1.007

data_80_1_44_bgbmin.cif
# energy = 2.126677
#FD = 26.38 T-atoms/1000 Angstroms^3

_cell_length_a           7.1600
_cell_length_b           7.1600
_cell_length_c           5.9145
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41'
_symmetry_Int_Tables_number 80

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00003 0.81622 0.00000
O O_11_1 0.14610 0.64712 0.04619
O O_11_2 0.14607 0.35290 0.04621

_iza_sc_Energy_eV_TO2 = 2.126677

_iza_sc_FrameworkDensity = 26.384484

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 10 7.159978744 5.914498365 0.000028249 0.816217937 0.146098415 0.647121273 0.046188589 0.146071686 0.352899593 0.046209669 2.126677275
# Graph Descriptor
# 80
# 1
# 0 
# 2
# 0 11 0
# 0 14 0

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80_1_44 Dupes Run TOTOPOL

CIF file