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103_3_6958960 Dupes Run TOTOPOL

Structure Data

Name

103_3_6958960

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

31.595

UC volume (Å³)

633.005

avg. TD₁₀

957

Lattice Parameters

10.745

5.483

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 33 49 78 116 158 215 283 343 418 528 593 691
VS T1	3.6.6.8_{2}.6.8_{2}
CS T2	1 4 8 22 30 58 72 122 162 212 272 352 444 476 620 712
VS T2	3.3.6_{2}.8_{2}.8_{2}.8_{2}
CS T3	1 4 10 19 32 53 79 110 157 213 263 340 429 475 579 715
VS T3	3.6.6.6.6.6

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_103_3_6958960_bgbmin.cif
# energy = 0.662678
#FD = 31.60 T-atoms/1000 Angstroms^3

_cell_length_a           10.7450
_cell_length_b           10.7450
_cell_length_c           5.4827
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26499 0.45971 0.00000
O O_11_1 0.32996 0.49725 0.25114
O O_12_1 0.26248 0.31342 -0.00124
O O_13_1 0.52512 0.13098 0.51620
Si Si2 0.13979 0.24002 0.00002
O O_22_1 0.15389 0.14816 -0.24578
O O_23_1 0.03269 0.35738 -0.01419
Si Si3 0.50000 0.00000 0.38422

_iza_sc_Energy_eV_TO2 = 0.662678

_iza_sc_FrameworkDensity = 31.595481

_iza_sc_avgTD10 = 956.200

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 53 79 110 157 213 263 340 429 475 579 715 
1 4 10 21 33 49 78 116 158 215 283 343 418 528 593 691 
1 4 8 22 30 58 72 122 162 212 272 352 444 476 620 712

loop_
_iza_sc_VertexSymbols
3.6.6.6.6.6
3.6.6.8_{2}.6.8_{2}
3.3.6_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 23 10.744969972 5.482701692 0.264986618 0.459708298 0.139794358 0.240018450 0.000015574 0.384217438 0.329964183 0.497250120 0.251140543 0.262478807 0.313417462 -0.001241986 0.525120907 0.130978112 0.516203043 0.153888239 0.148157676 -0.245783445 0.032687128 0.357379258 -0.014191031 0.662677831
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 11 0
# 0 0 1
# 0 20 2
# 1 25 1
# 1 20 2