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74_3_1981752 Dupes Run TOTOPOL

Structure Data

Name

74_3_1981752

Type Code

ASV

Spacegroup

I m m a

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

31.703

UC volume (Å³)

1261.721

avg. TD₁₀

788

Lattice Parameters

13.838

14.153

6.442

90.000

Topological Data

CS and VS

CS T1	1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458
VS T1	6.6.6_{2}.6_{2}.12_{8}.12_{8}
CS T2	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T2	4.6.4.6.4.6

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_74_3_1981752_bgbmin.cif
# energy = 0.640188
#FD = 31.70 T-atoms/1000 Angstroms^3

_cell_length_a           13.8379
_cell_length_b           14.1529
_cell_length_c           6.4424
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10736 0.13940 1.00000
O O_11_1 0.12650 0.25000 0.93419
O O_11_2 0.00000 0.09361 0.94565
O O_12_1 0.09615 0.14636 1.25144
O O_13_1 0.19597 0.07757 1.09768
Si Si2 0.10921 0.15203 0.50406
O O_22_1 0.16575 0.25000 0.54499
O O_22_2 0.00000 0.16084 0.58266
O O_23_1 0.16101 0.06385 0.64799
Si Si3 0.25000 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.640188

_iza_sc_FrameworkDensity = 31.702775

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 27 13.837871063 14.152862936 6.442421504 0.107361938 0.139403158 0.999999033 0.109209955 0.152027660 0.504062130 0.000004264 0.126499119 0.934188400 0.093605651 0.945645047 0.096149187 0.146362529 1.251444090 0.195971177 0.077565508 1.097678521 0.165750868 0.544992297 0.160841297 0.582656576 0.161006759 0.063846000 0.647994268 0.640188144
# Graph Descriptor
# 74
# 3
# 0 0 3 
# 7
# 0 18 0
# 0 21 0
# 0 1 1
# 0 6 2
# 1 18 1
# 1 21 1
# 1 0 2