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61_3_14874895 Dupes Run TOTOPOL

Structure Data

Name

61_3_14874895

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

25.328

UC volume (Å³)

947.562

avg. TD₁₀

1053

Lattice Parameters

14.385

13.118

5.021

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
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_14874895_bgbmin.cif
# energy = 0.752085
#FD = 25.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.3850
_cell_length_b           13.1179
_cell_length_c           5.0215
_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 0.28907 0.00000 0.36640
O O_11_1 0.30018 -0.01900 0.68426
O O_12_1 0.22704 -0.10448 0.40755
O O_13_1 0.36683 -0.06745 0.20800
Si Si2 0.35304 0.18698 0.00001
O O_22_1 0.34094 0.20922 0.32263
O O_23_1 0.45662 0.34121 0.37418
Si Si3 0.02242 0.43422 0.23537
O O_33_1 0.50000 0.00000 0.00000
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.752085

_iza_sc_FrameworkDensity = 25.328371

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

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

#MMJT_TO_anneal_parms 27 14.385003135 13.117897450 5.021457443 0.289068794 0.000000076 0.366398913 0.353044691 0.186979827 0.000012292 0.022419393 0.434215393 0.235371561 0.300181544 -0.018998704 0.684256635 0.227044597 -0.104483279 0.407554951 0.366833112 -0.067447993 0.208000390 0.340938783 0.209219450 0.322630127 0.456621288 0.341205309 0.374178012 0.752084852
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 1 1
# 0 26 2
# 1 23 1
# 1 9 2
# 2 15 2
# 2 16 2