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62_3_5252308 Dupes Run TOTOPOL

Structure Data

Name

62_3_5252308

Type Code

AHT

Spacegroup

P n m a

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.128

UC volume (Å³)

1037.690

avg. TD₁₀

854

Lattice Parameters

9.157

8.276

13.694

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487
VS T1	4.6_{3}.4.6_{3}.6.6_{4}
CS T2	1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494
VS T2	4.6_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
3.15	1.85	1.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_5252308_bgbmin.cif
# energy = 0.285808
#FD = 23.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.1569
_cell_length_b           8.2757
_cell_length_c           13.6935
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15977 0.05893 0.00000
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.18979 0.25000 0.01384
O O_12_1 0.28651 -0.05760 0.04286
O O_13_1 0.13422 0.02255 -0.11903
Si Si2 0.19138 0.07242 0.65917
O O_22_1 0.13372 0.25000 0.68691
O O_23_1 0.14774 -0.04572 0.20315
O O_23_2 0.42431 0.05961 0.20123
Si Si3 0.00000 0.05942 0.19116
O O_33_1 0.02843 0.25000 0.16587

_iza_sc_Energy_eV_TO2 = 0.285808

_iza_sc_FrameworkDensity = 23.128285

_iza_sc_avgTD10 = 853.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487 
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494 
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 30 9.156920579 8.275713351 13.693451429 0.159769297 0.058926556 0.000001517 0.191380714 0.072415387 0.659165720 0.000001457 0.059420850 0.191163038 0.189794230 0.013844932 0.286511832 -0.057599777 0.042856871 0.134221046 0.022548562 -0.119026031 0.133719771 0.686912344 0.147741383 -0.045717221 0.203151881 0.424306794 0.059608509 0.201227084 0.028434105 0.165866861 0.285808116
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 19 0
# 0 4 1
# 0 9 2
# 1 19 1
# 1 3 2
# 1 10 2
# 2 19 2