Viewer

63_4_15826795 Dupes Run TOTOPOL

Structure Data

Name

63_4_15826795

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.434

UC volume (Å³)

2852.790

avg. TD₁₀

771

Lattice Parameters

12.585

19.148

11.838

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 49 73 103 132 164 202 248 298 344 395 455
VS T1	4.4.6.8.10_{2}.14
CS T2	1 4 9 17 29 46 71 101 129 161 203 249 295 342 394 456
VS T2	4.4.4.6.8_{2}.10_{2}
CS T3	1 4 8 13 24 45 69 91 121 164 209 244 276 331 410 474
VS T3	4.4.4.6.4.10_{4}
CS T4	1 4 8 15 29 49 72 96 124 163 208 246 283 339 409 466
VS T4	4.4.4.8.4.10_{4}

Topological Spheres data

D_i	D_f	D_sf
5.90	0.88	0.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_15826795_bgbmin.cif
# energy = 0.220222
#FD = 22.43 T-atoms/1000 Angstroms^3

_cell_length_a           12.5853
_cell_length_b           19.1482
_cell_length_c           11.8380
_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 0.32895 0.00000 0.12922
O O_11_1 0.11504 0.50000 0.00000
O O_11_2 0.39642 0.01215 0.25000
O O_12_1 0.21972 0.04502 0.14315
O O_13_1 0.20035 0.41740 0.12759
Si Si2 0.11417 0.06514 0.08091
O O_22_1 0.39579 0.50000 0.00000
O O_22_2 0.00000 0.06717 0.14619
O O_24_1 0.13804 0.14209 0.02924
Si Si3 0.11820 0.35120 0.12264
O O_33_1 0.10160 0.32925 0.25000
O O_33_2 0.00000 0.36963 0.06998
O O_34_1 0.17093 0.28123 0.06675
Si Si4 0.12494 0.20763 0.12142
O O_44_1 0.17270 0.19155 0.25000
O O_44_2 0.00000 0.21933 0.13557

_iza_sc_Energy_eV_TO2 = 0.220222

_iza_sc_FrameworkDensity = 22.434214

_iza_sc_avgTD10 = 770.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 49 73 103 132 164 202 248 298 344 395 455 
1 4 9 17 29 46 71 101 129 161 203 249 295 342 394 456 
1 4 8 15 29 49 72 96 124 163 208 246 283 339 409 466 
1 4 8 13 24 45 69 91 121 164 209 244 276 331 410 474

loop_
_iza_sc_VertexSymbols
4.4.6.8.10_{2}.14
4.4.4.6.8_{2}.10_{2}
4.4.4.8.4.10_{4}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 41 12.585261997 19.148165255 11.838036593 0.328951058 0.000000014 0.129221679 0.114174080 0.065135373 0.080906853 0.118199518 0.351197693 0.122638248 0.124939142 0.207629692 0.121417474 0.115037320 0.396422851 0.012154379 0.219715579 0.045017446 0.143148303 0.200353202 0.417399252 0.127588188 0.395787233 0.067167105 0.146192987 0.138042293 0.142090369 0.029235852 0.101603409 0.329249500 0.369626407 0.069979598 0.170931969 0.281227189 0.066753386 0.172701631 0.191548691 0.219334000 0.135569206 0.220222399
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 18 0
# 0 0 1
# 0 26 2
# 1 9 1
# 1 23 1
# 1 0 3
# 2 18 2
# 2 23 2
# 2 0 3
# 3 18 3
# 3 23 3