Viewer

63_4_38549376 Dupes Run TOTOPOL

Structure Data

Name

63_4_38549376

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

18.486

UC volume (Å³)

2596.596

avg. TD₁₀

948

Lattice Parameters

15.442

9.211

18.255

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577
VS T1	3.10_{4}.4.5.4.5
CS T2	1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558
VS T2	5.6.5.6.5.10_{2}

Topological Spheres data

D_i	D_f	D_sf
4.23	3.07	2.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_38549376_bgbmin.cif
# energy = 0.115501
#FD = 18.49 T-atoms/1000 Angstroms^3

_cell_length_a           15.4421
_cell_length_b           9.2112
_cell_length_c           18.2550
_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 0.16981 0.15961 0.03600
O O_11_1 0.34482 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.17861 0.13310 0.12155
O O_13_1 0.08773 0.25828 0.03078
Si Si2 0.09341 0.07796 0.16838
O O_22_1 0.11001 0.13173 0.25000
O O_22_2 0.00000 0.14400 0.14232
O O_24_1 0.08477 -0.09755 0.16639
Si Si3 0.00000 0.32691 0.00000
O O_33_1 0.50000 0.00000 0.00000
O O_34_1 0.50000 0.20224 0.09071
Si Si4 0.50000 0.29800 0.16824
O O_44_1 0.50000 0.21315 0.25000

_iza_sc_Energy_eV_TO2 = 0.115501

_iza_sc_FrameworkDensity = 18.485594

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5

#MMJT_TO_anneal_parms 30 15.442139251 9.211224250 18.255049632 0.169807040 0.159607167 0.035999762 0.093408562 0.077960008 0.168383012 0.326909145 0.000000108 0.297998782 0.168242738 0.344820483 0.178610950 0.133104093 0.121552259 0.087733157 0.258277115 0.030781910 0.110012458 0.131729058 0.144002764 0.142320682 0.084766325 -0.097548920 0.166394287 0.202244853 0.090705577 0.213149303 0.115501385
# Graph Descriptor
# 63
# 4
# 0 0 11 12 
# 10
# 0 9 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 23 1
# 1 4 3
# 2 10 2
# 2 12 3
# 3 6 3