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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_249_bgbmin.cif
# energy = 4.527072
#FD = 20.57 T-atoms/1000 Angstroms^3

_cell_length_a           6.3450
_cell_length_b           6.3450
_cell_length_c           4.8291
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24540 1.00000 0.00000
O O_11_1 0.00000 1.00000 0.00000
O O_11_2 0.50000 1.00000 0.00000
O O_11_3 0.16237 0.83763 0.25000

_iza_sc_Energy_eV_TO2 = 4.527072

_iza_sc_FrameworkDensity = 20.574942

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 4 6.344964431 4.829064231 0.245402992 0.837626385 4.527071848
# Graph Descriptor
# 93
# 1
# 11 
# 3
# 0 5 0
# 0 8 0
# 0 25 0

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93_1_249 Dupes Run TOTOPOL

CIF file