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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_28235_bgbmin.cif
# energy = 0.024841
#FD = 18.18 T-atoms/1000 Angstroms^3

_cell_length_a           12.5585
_cell_length_b           12.0929
_cell_length_c           19.0262
_cell_angle_alpha        90.0000
_cell_angle_beta         13.2029
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31147 0.13331 0.04805
O O_11_1 0.50000 0.18629 1.00000
O O_11_2 0.32216 0.00000 0.04654
O O_12_1 0.22051 0.17338 0.62377
O O_12_2 0.36554 0.17100 0.22443
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.024841

_iza_sc_FrameworkDensity = 18.182983

_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

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 12.558500354 12.092917863 19.026204991 0.230433367 0.311471890 0.133308378 0.048051119 0.249999630 0.186292351 0.322156715 0.046542974 0.220507936 0.173382177 0.623773360 0.365543025 0.170998428 0.224433530 0.024841154
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 4 1
# 0 23 1

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12_2_28235 Dupes Run TOTOPOL

CIF file