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61_3_13263907 Dupes Run TOTOPOL

Structure Data

Name

61_3_13263907

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

19.816

UC volume (Å³)

1211.126

avg. TD₁₀

1053

Lattice Parameters

15.071

15.742

5.105

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602
VS T1	5.5.5.5.6.8_{2}
CS T2	1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620
VS T2	5_{2}.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.99	3.39	1.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_61_3_13263907_bgbmin.cif
# energy = 0.021893
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           15.0714
_cell_length_b           15.7422
_cell_length_c           5.1047
_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 0.23108 0.05234 0.18963
O O_11_1 0.26119 -0.02398 0.38404
O O_12_1 0.12965 0.07819 0.25240
O O_13_1 0.29367 0.13369 0.23899
Si Si2 0.02488 0.05655 0.25029
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000
O O_23_1 0.46865 0.14400 0.24818
Si Si3 0.37704 0.19458 0.30107
O O_33_1 0.37299 0.22364 0.60704

_iza_sc_Energy_eV_TO2 = 0.021893

_iza_sc_FrameworkDensity = 19.816143

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 15.071428143 15.742157663 5.104738003 0.231080321 0.052340446 0.189632447 0.024875327 0.056552118 0.250291315 0.377040296 0.194581788 0.301071852 0.261185991 -0.023975071 0.384036454 0.129653549 0.078189112 0.252398870 0.293671970 0.133689403 0.238992969 0.468654041 0.143998678 0.248182147 0.372991396 0.223640131 0.607035338 0.021893100
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 14 1
# 1 22 2
# 2 23 2