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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_163753_bgbmin.cif
# energy = 0.056560
#FD = 16.28 T-atoms/1000 Angstroms^3

_cell_length_a           12.5301
_cell_length_b           18.6614
_cell_length_c           5.2522
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.05000 0.25000
O O_11_1 0.00000 0.50000 0.00000
O O_12_1 0.39291 0.09884 0.25000
Si Si2 0.34153 0.17833 0.25000
O O_23_1 0.21216 0.17330 0.25000
O O_23_2 0.38185 0.22035 0.00001
Si Si3 0.11354 0.22961 0.25000
O O_33_1 0.00000 0.18719 0.25000

_iza_sc_Energy_eV_TO2 = 0.056560

_iza_sc_FrameworkDensity = 16.284960

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519

loop_
_iza_sc_VertexSymbols
5_{2}.6_{2}.6.6.6.6
4.5.4.5.12_{2}.0
4.5.4.5.6.12_{2}

#MMJT_TO_anneal_parms 16 12.530078144 18.661418515 5.252243690 0.049995905 0.341530338 0.178331191 0.113543393 0.229611606 0.392910269 0.098843673 0.212161931 0.173295460 0.381849075 0.220353297 0.000007931 0.187185588 0.056559661
# Graph Descriptor
# 63
# 3
# 2 10 10 
# 5
# 0 9 0
# 0 0 1
# 1 0 2
# 1 17 2
# 2 5 2

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63_3_163753 Dupes Run TOTOPOL

CIF file