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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_48590_bgbmin.cif
# energy = 0.895581
#FD = 27.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.3595
_cell_length_b           7.3595
_cell_length_c           10.6894
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05818 0.25835 0.38181
O O_11_1 0.00000 0.33966 0.25000
O O_12_1 0.15883 0.23348 0.11302
O O_12_2 0.19945 0.08690 0.35715
O O_12_3 0.38979 0.13186 0.00001
Si Si2 0.32573 0.10188 0.14088
O O_22_1 0.50000 0.16386 0.25000

_iza_sc_Energy_eV_TO2 = 0.895581

_iza_sc_FrameworkDensity = 27.635630

_iza_sc_avgTD10 = 1055.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 52 98 145 172 231 298 341 441 534 554 665 
1 4 9 17 31 55 95 145 191 223 281 376 439 501 593 650

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.14_{116}
4.8_{2}.4.8_{2}.4.14_{84}

#MMJT_TO_anneal_parms 19 7.359489944 10.689445505 0.058180089 0.258346704 0.381805477 0.325729206 0.101879785 0.140879415 0.339658190 0.158829384 0.233480681 0.113020254 0.199446632 0.086904827 0.357149090 0.389790888 0.131857935 0.000014302 0.163863713 0.895580508
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 13 1
# 0 15 1
# 0 25 1
# 1 14 1

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112_2_48590 Dupes Run TOTOPOL

CIF file