Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_151418_bgbmin.cif
# energy = 0.879034
#FD = 31.16 T-atoms/1000 Angstroms^3

_cell_length_a           15.4627
_cell_length_b           6.6146
_cell_length_c           10.0412
_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 0.10301 0.21198 0.00000
O O_11_1 0.34084 0.50000 0.00000
O O_11_2 0.00000 0.23327 0.04816
O O_12_1 0.41432 0.40967 0.13191
O O_13_1 0.36787 0.11298 0.11000
Si Si2 0.13402 0.02902 0.25000
O O_23_1 0.11629 0.27163 0.25000
O O_23_2 0.23763 0.00002 0.25000
Si Si3 0.15833 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.879034

_iza_sc_FrameworkDensity = 31.158534

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 23 15.462655546 6.614593551 10.041202388 0.103010160 0.211981067 0.000002103 0.134017845 0.029019486 0.158332955 0.499995407 0.340841589 0.233270031 0.048155304 0.414319472 0.409669468 0.131910325 0.367873389 0.112979903 0.109995314 0.116288077 0.271626620 0.237632059 0.000016357 0.879033710
# Graph Descriptor
# 63
# 3
# 0 10 10 
# 6
# 0 9 0
# 0 23 0
# 0 9 1
# 0 10 2
# 1 0 2
# 1 8 2

Viewer

63_3_151418 Dupes Run TOTOPOL

CIF file