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61_3_14309060 Dupes Run TOTOPOL

Structure Data

Name

61_3_14309060

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

25.038

UC volume (Å³)

958.541

avg. TD₁₀

1053

Lattice Parameters

13.969

13.412

5.116

90.000

Topological Data

CS and VS

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

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_14309060_bgbmin.cif
# energy = 0.849659
#FD = 25.04 T-atoms/1000 Angstroms^3

_cell_length_a           13.9692
_cell_length_b           13.4122
_cell_length_c           5.1161
_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 0.20219 0.00000 0.34523
O O_11_1 0.20399 0.00063 0.66086
O O_12_1 0.24821 -0.10893 0.41386
O O_13_1 0.38488 0.42939 0.22093
Si Si2 0.16945 0.18907 0.00000
O O_22_1 0.17891 0.28990 -0.18046
O O_23_1 0.06756 0.34515 0.36394
Si Si3 0.00000 0.43646 0.26416
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 = 0.849659

_iza_sc_FrameworkDensity = 25.038010

_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 13.969191020 13.412166888 5.116125897 0.202194848 0.000000025 0.345231153 0.169445885 0.189073813 0.000000012 0.000000194 0.436464590 0.264162004 0.203994670 0.000634895 0.660863819 0.248214035 -0.108930024 0.413855637 0.384878828 0.429394206 0.220926916 0.178907914 0.289904148 -0.180462223 0.067563221 0.345152141 0.363936364 0.849659297
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 1 1
# 0 6 2
# 1 23 1
# 1 24 2
# 2 15 2
# 2 16 2