Viewer

63_4_20488497 Dupes Run TOTOPOL

Structure Data

Name

63_4_20488497

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

21.348

UC volume (Å³)

2997.972

avg. TD₁₀

870

Lattice Parameters

9.653

13.593

22.849

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 55 83 116 145 176 222 273 325 383 442 499
VS T1	4.5.4.6.5.8
CS T2	1 4 10 22 39 56 77 107 142 182 229 274 317 374 443 511
VS T2	4.5.4.8_{2}.8.8_{2}
CS T3	1 4 10 21 37 57 83 111 144 182 221 271 328 384 440 503
VS T3	4.5.4.8_{2}.6.8
CS T4	1 4 10 21 36 57 83 110 143 183 223 270 326 381 440 504
VS T4	4.5.4.6.8.8_{2}

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_63_4_20488497_bgbmin.cif
# energy = 0.893793
#FD = 21.35 T-atoms/1000 Angstroms^3

_cell_length_a           9.6528
_cell_length_b           13.5928
_cell_length_c           22.8489
_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 0.16033 0.00000 0.04022
O O_11_1 0.20486 0.50000 0.00000
O O_11_2 0.00000 -0.04554 0.04497
O O_12_1 0.33642 0.40843 -0.01311
O O_13_1 0.28056 0.42216 0.08584
Si Si2 0.15483 0.12932 0.08386
O O_22_1 0.00000 0.11109 0.10867
O O_23_1 0.17797 0.24623 0.08920
O O_24_1 0.26803 0.08367 0.13408
Si Si3 0.14738 0.36084 0.10423
O O_33_1 0.00000 0.39560 0.07516
O O_34_1 0.35108 -0.10667 0.17214
Si Si4 0.34265 0.01283 0.18636
O O_44_1 0.26908 0.02817 0.25000
O O_44_2 0.50000 0.05229 0.19126

_iza_sc_Energy_eV_TO2 = 0.893793

_iza_sc_FrameworkDensity = 21.347730

_iza_sc_avgTD10 = 868.750

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 55 83 116 145 176 222 273 325 383 442 499 
1 4 10 21 37 57 83 111 144 182 221 271 328 384 440 503 
1 4 10 21 36 57 83 110 143 183 223 270 326 381 440 504 
1 4 10 22 39 56 77 107 142 182 229 274 317 374 443 511

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.8
4.5.4.8_{2}.6.8
4.5.4.6.8.8_{2}
4.5.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 41 9.652846259 13.592750460 22.848913188 0.160328401 0.000000530 0.040216053 0.154829469 0.129323432 0.083859473 0.147376175 0.360838755 0.104227770 0.342652746 0.012827335 0.186359874 0.204855945 -0.045536944 0.044968144 0.336421957 0.408431551 -0.013108413 0.280557679 0.422162177 0.085844784 0.111093971 0.108674468 0.177969161 0.246234330 0.089198917 0.268030052 0.083673349 0.134081778 0.395600553 0.075163658 0.351079996 -0.106669299 0.172142722 0.269082020 0.028168691 0.052293682 0.191262238 0.893792742
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 9 1
# 0 26 2
# 1 23 1
# 1 0 2
# 1 0 3
# 2 23 2
# 2 25 3
# 3 18 3
# 3 24 3