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61_3_13674723 Dupes Run TOTOPOL

Structure Data

Name

61_3_13674723

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

22.558

UC volume (Å³)

1063.928

avg. TD₁₀

1053

Lattice Parameters

13.658

15.978

4.875

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_13674723_bgbmin.cif
# energy = 0.398861
#FD = 22.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.6581
_cell_length_b           15.9776
_cell_length_c           4.8754
_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 0.28232 0.05432 0.50000
O O_11_1 0.28767 0.00652 0.19781
O O_12_1 0.23787 0.15015 0.49873
O O_13_1 0.38489 0.42282 0.17415
Si Si2 0.13549 0.19770 0.49994
O O_22_1 0.12182 0.21480 0.17249
O O_23_1 0.06392 0.36151 0.17845
Si Si3 0.00000 0.44223 0.24759
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 = 0.398861

_iza_sc_FrameworkDensity = 22.558194

_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 13.658059001 15.977555087 4.875370374 0.282320650 0.054323739 0.499997475 0.135485572 0.197701204 0.499941790 0.000000307 0.442227529 0.247587582 0.287667893 0.006524952 0.197808785 0.237869649 0.150146960 0.498733393 0.384887196 0.422817806 0.174146369 0.121821229 0.214802873 0.172493550 0.063922225 0.361505447 0.178445237 0.398860947
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 10 2
# 1 23 1
# 1 23 2
# 2 15 2
# 2 16 2