Viewer

63_4_19408568 Dupes Run TOTOPOL

Structure Data

Name

63_4_19408568

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

22.606

UC volume (Å³)

2831.041

avg. TD₁₀

880

Lattice Parameters

12.995

14.436

15.091

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 60 85 111 144 181 227 280 332 385 441 506
VS T1	4.6.4.6_{2}.6.8
CS T2	1 4 9 18 33 56 87 116 140 173 224 287 345 387 427 490
VS T2	4.4.4.6_{2}.6.8
CS T3	1 4 10 22 40 58 76 105 149 197 237 270 311 374 456 534
VS T3	4.6.4.6_{2}.8.10_{2}
CS T4	1 4 11 22 35 56 85 116 147 179 222 276 336 393 444 504
VS T4	4.6_{2}.6.8_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.46	1.66	1.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19408568_bgbmin.cif
# energy = 0.130319
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           12.9955
_cell_length_b           14.4358
_cell_length_c           15.0908
_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 0.12035 0.09613 0.00000
O O_11_1 0.31767 0.50000 0.00000
O O_11_2 0.00000 0.08623 0.02666
O O_12_1 0.17186 0.18695 0.04338
O O_13_1 0.36292 0.39371 0.10701
Si Si2 0.11809 0.28817 0.02546
O O_22_1 0.00000 0.27915 0.05350
O O_23_1 0.16723 0.36195 0.09008
O O_24_1 0.12489 0.32244 -0.07766
Si Si3 0.24774 0.41512 0.14991
O O_33_1 0.24288 0.37480 0.25000
O O_34_1 0.20993 0.52374 0.14968
Si Si4 0.38798 0.09608 0.15210
O O_44_1 0.38859 0.14334 0.25000
O O_44_2 0.50000 0.04521 0.13761

_iza_sc_Energy_eV_TO2 = 0.130319

_iza_sc_FrameworkDensity = 22.606422

_iza_sc_avgTD10 = 879.250

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 58 76 105 149 197 237 270 311 374 456 534 
1 4 10 20 36 60 85 111 144 181 227 280 332 385 441 506 
1 4 11 22 35 56 85 116 147 179 222 276 336 393 444 504 
1 4 9 18 33 56 87 116 140 173 224 287 345 387 427 490

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8.10_{2}
4.6.4.6_{2}.6.8
4.6_{2}.6.8_{2}.6_{2}.8_{2}
4.4.4.6_{2}.6.8

#MMJT_TO_anneal_parms 41 12.995513285 14.435827662 15.090826013 0.120351635 0.096131619 0.000000083 0.118087876 0.288167008 0.025462515 0.247741662 0.415124559 0.149911941 0.387984444 0.096078438 0.152100766 0.317666293 0.086230566 0.026659163 0.171857010 0.186945251 0.043381839 0.362917797 0.393705666 0.107009553 0.279154347 0.053500694 0.167233669 0.361951731 0.090082506 0.124885736 0.322437720 -0.077659253 0.242881974 0.374803179 0.209930225 0.523737440 0.149675723 0.388589950 0.143341058 0.045213341 0.137608839 0.130318931
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 17 2
# 1 23 1
# 1 0 2
# 1 17 3
# 2 18 2
# 2 25 3
# 3 18 3
# 3 24 3