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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_30_bgbmin.cif
# energy = 0.989888
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.5150
_cell_length_b           6.1126
_cell_length_c           4.9807
_cell_angle_alpha        90.0000
_cell_angle_beta         112.2140
_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 0.11918 0.21857 0.16697
O O_11_1 0.00000 0.40025 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_11_3 0.25000 0.25000 0.00000
O O_11_4 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.989888

_iza_sc_FrameworkDensity = 33.333308

_iza_sc_avgTD10 = 1411.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 178 238 305 382 466 560 661 772 890

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 8 8.515001661 6.112647029 4.980700534 1.958503086 0.119179592 0.218565258 0.166971954 0.400246081 0.989887695
# Graph Descriptor
# 15
# 1
# 0 
# 4
# 0 5 0
# 0 9 0
# 0 17 0
# 0 18 0

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15_1_30 Dupes Run TOTOPOL

CIF file