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74_3_2105387 Dupes Run TOTOPOL

Structure Data

Name

74_3_2105387

Type Code

ASV

Spacegroup

I m m a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

21.576

UC volume (Å³)

1853.964

avg. TD₁₀

788

Lattice Parameters

14.041

13.783

9.580

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
3.63	2.81	1.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2105387_bgbmin.cif
# energy = 0.041124
#FD = 21.58 T-atoms/1000 Angstroms^3

_cell_length_a           14.0410
_cell_length_b           13.7831
_cell_length_c           9.5798
_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 0.10306 0.14197 1.00000
O O_11_1 0.10698 0.25000 1.06272
O O_11_2 0.00000 0.09617 1.03181
O O_12_1 0.12151 0.14398 0.83416
O O_13_1 0.18287 0.07770 1.07862
Si Si2 0.11053 0.14206 0.66664
O O_22_1 0.13799 0.25000 0.60673
O O_22_2 0.00000 0.11671 0.62691
O O_23_1 0.18203 0.05818 0.60858
Si Si3 0.25000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.041124

_iza_sc_FrameworkDensity = 21.575518

_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 14.040950787 13.783082512 9.579787593 0.103056896 0.141969202 0.999998365 0.110533369 0.142057551 0.666643043 0.249999988 0.106977435 1.062716486 0.096169049 1.031814834 0.121510769 0.143984680 0.834160058 0.182866494 0.077701892 1.078615373 0.137994382 0.606732001 0.116709183 0.626910585 0.182029995 0.058178323 0.608575642 0.041124043
# Graph Descriptor
# 74
# 3
# 0 0 6 
# 7
# 0 18 0
# 0 21 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 21 1
# 1 7 2