Viewer

141_4_1924476 Dupes Run TOTOPOL

Structure Data

Name

141_4_1924476

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

20.444

UC volume (Å³)

6261.003

avg. TD₁₀

783

Lattice Parameters

13.186

36.010

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 50 69 98 127 162 204 241 289 345 400 460
VS T1	4.4_{2}.6.8_{2}.6.8_{2}
CS T2	1 4 9 20 36 53 73 97 129 167 208 252 295 341 395 458
VS T2	4.8_{3}.4.8_{3}.4_{2}.10_{4}
CS T3	1 4 9 18 31 49 74 102 130 160 197 244 300 356 407 460
VS T3	4.8_{3}.4.8_{3}.4_{2}.6_{2}
CS T4	1 4 10 19 31 50 74 100 131 163 198 243 293 347 404 457
VS T4	4.4.6_{3}.8_{4}.6_{3}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_141_4_1924476_bgbmin.cif
# energy = 0.687688
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           13.1859
_cell_length_b           13.1859
_cell_length_c           36.0101
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24345 0.10001 0.00038
O O_11_1 0.12384 0.12384 0.00000
O O_11_2 0.27084 0.00000 0.02211
O O_12_1 0.30888 0.18348 0.01820
O O_13_1 0.28888 0.10941 -0.04018
Si Si2 0.26411 0.38394 0.00000
O O_22_1 0.38462 0.38462 0.00000
O O_22_2 0.22658 0.50000 -0.00721
O O_23_1 0.29432 0.32583 -0.04114
Si Si3 0.21198 0.28525 0.06482
O O_34_1 0.19401 0.17956 0.08709
O O_34_2 0.18911 0.37645 0.09410
Si Si4 0.12309 0.11629 0.11730
O O_44_1 0.12464 0.00000 0.10388
O O_44_2 0.00000 0.15020 0.12034

_iza_sc_Energy_eV_TO2 = 0.687688

_iza_sc_FrameworkDensity = 20.443939

_iza_sc_avgTD10 = 782.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 49 74 102 130 160 197 244 300 356 407 460 
1 4 9 20 36 53 73 97 129 167 208 252 295 341 395 458 
1 4 9 18 33 50 69 98 127 162 204 241 289 345 400 460 
1 4 10 19 31 50 74 100 131 163 198 243 293 347 404 457

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.6_{2}
4.8_{3}.4.8_{3}.4_{2}.10_{4}
4.4_{2}.6.8_{2}.6.8_{2}
4.4.6_{3}.8_{4}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 39 13.185928288 36.010070778 0.243446991 0.100013057 0.000379311 0.264108680 0.383944040 0.000000260 0.211979969 0.285247329 0.064819884 0.123088252 0.116286413 0.117295219 0.123838056 0.270841905 0.022114953 0.308878623 0.183479858 0.018202692 0.288876577 0.109406500 -0.040182850 0.384618552 0.226579670 -0.007207047 0.294317771 0.325826227 -0.041139373 0.194013730 0.179556839 0.087091278 0.189106854 0.376452058 0.094096604 0.124641697 0.103883730 0.150197444 0.120340248 0.687688022
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 11
# 0 10 0
# 0 23 0
# 0 10 1
# 0 10 2
# 1 10 1
# 1 24 1
# 1 10 2
# 2 0 3
# 2 9 3
# 3 23 3
# 3 25 3