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41_3_14098240 Dupes Run TOTOPOL

Structure Data

Name

41_3_14098240

Type Code

n/a

Spacegroup

A e a 2

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

25.317

UC volume (Å³)

947.989

avg. TD₁₀

934

Lattice Parameters

13.307

14.117

5.046

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_41_3_14098240_bgbmin.cif
# energy = 0.797844
#FD = 25.32 T-atoms/1000 Angstroms^3

_cell_length_a           13.3068
_cell_length_b           14.1169
_cell_length_c           5.0465
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'A e a 2'
_symmetry_Int_Tables_number 41

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01700 0.30476 0.00000
O O_11_1 -0.03082 0.28779 0.30657
O O_12_1 0.09268 -0.09405 0.45039
O O_13_1 0.08490 0.20998 0.34112
Si Si2 0.17890 0.00001 0.49029
O O_22_1 0.27462 -0.00848 0.28885
O O_23_1 0.13837 0.08597 0.43433
Si Si3 0.18922 0.17855 0.43816
O O_33_1 0.27408 0.20460 0.22909

_iza_sc_Energy_eV_TO2 = 0.797844

_iza_sc_FrameworkDensity = 25.316757

_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 29 13.306793337 14.116893583 5.046503830 0.016995739 0.304757120 0.178898845 0.000012182 0.490288369 0.189217534 0.178550389 0.438157173 -0.030824428 0.287785158 0.306571943 0.092676158 -0.094050725 0.450386440 0.084901205 0.209975845 0.341119111 0.274624500 -0.008478966 0.288850824 0.138370999 0.085973310 0.434334041 0.274081620 0.204595413 0.229090368 0.797843961
# Graph Descriptor
# 41
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 2 1
# 0 10 2
# 1 25 1
# 1 0 2
# 2 25 2