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63_4_18913452 Dupes Run TOTOPOL

Structure Data

Name

63_4_18913452

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

25.425

UC volume (Å³)

2517.206

avg. TD₁₀

884

Lattice Parameters

8.183

10.762

28.582

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504
VS T2	4.4.6_{3}.8_{3}.6_{3}.8_{3}

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_18913452_bgbmin.cif
# energy = 0.642573
#FD = 25.42 T-atoms/1000 Angstroms^3

_cell_length_a           8.1832
_cell_length_b           10.7624
_cell_length_c           28.5816
_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 0.18292 0.06637 0.04617
O O_11_1 0.23350 0.50000 0.00000
O O_11_2 0.00000 0.11161 0.03503
O O_12_1 0.28818 0.17545 0.07005
O O_13_1 0.17337 -0.01851 0.08919
Si Si2 0.29890 0.21472 0.12689
O O_22_1 0.50000 0.21442 0.14035
O O_23_1 0.28613 -0.14755 0.12589
O O_24_1 0.31890 0.63012 0.16387
Si Si3 0.32842 0.00012 0.12403
O O_33_1 0.50000 -0.01421 0.09786
O O_34_1 0.16527 0.45667 0.17873
Si Si4 0.33627 0.49996 0.19575
O O_44_1 0.33282 0.53604 0.25000
O O_44_2 0.50000 0.42314 0.18164

_iza_sc_Energy_eV_TO2 = 0.642573

_iza_sc_FrameworkDensity = 25.424835

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 41 8.183249490 10.762421342 28.581567467 0.182915689 0.066368929 0.046169597 0.298896502 0.214721346 0.126890958 0.328416961 0.000115093 0.124031042 0.336267295 0.499957090 0.195754325 0.233498397 0.111607018 0.035033369 0.288175240 0.175453731 0.070052258 0.173366154 -0.018509451 0.089185001 0.214422645 0.140349418 0.286132287 -0.147549037 0.125890730 0.318895055 0.630115587 0.163868334 -0.014205766 0.097856445 0.165270429 0.456667522 0.178726617 0.332823344 0.536044483 0.423139212 0.181639309 0.642573331
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 24 1
# 1 25 2
# 1 26 3
# 2 24 2
# 2 26 3
# 3 18 3
# 3 24 3