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61_3_35496765 Dupes Run TOTOPOL

Structure Data

Name

61_3_35496765

Type Code

n/a

Spacegroup

P b c a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.266

UC volume (Å³)

1077.866

avg. TD₁₀

934

Lattice Parameters

5.016

12.908

16.648

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540
VS T1	6.6.6.6.6.6_{2}
CS T2	1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533
VS T2	4.6.4.6.6.6

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_61_3_35496765_bgbmin.cif
# energy = 0.001499
#FD = 22.27 T-atoms/1000 Angstroms^3

_cell_length_a           5.0159
_cell_length_b           12.9080
_cell_length_c           16.6478
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44587 0.48257 0.19980
O O_11_1 0.64084 0.50792 0.27494
O O_12_1 0.47024 0.36090 0.17656
O O_13_1 -0.03141 0.05302 0.12347
Si Si2 0.04834 0.28933 0.39991
O O_23_1 0.35619 0.25262 0.39144
O O_23_2 0.35596 0.18844 0.09759
O O_23_3 0.01173 0.35544 0.48195
Si Si3 0.04811 0.15965 0.07798

_iza_sc_Energy_eV_TO2 = 0.001499

_iza_sc_FrameworkDensity = 22.266234

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540 
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6_{2}
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 30 5.015901406 12.908020066 16.647761987 0.445866521 0.482566323 0.199796337 0.048335366 0.289328270 0.399911430 0.048108394 0.159648818 0.077976418 0.640841972 0.507923124 0.274938830 0.470243699 0.360899153 0.176564554 -0.031414261 0.053017398 0.123466218 0.356188909 0.252617875 0.391440444 0.355963439 0.188439341 0.097592229 0.011726810 0.355435181 0.481946140 0.001499048
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 6
# 0 21 0
# 0 21 1
# 0 25 2
# 1 21 2
# 1 22 2
# 1 23 2