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62_3_5313631 Dupes Run TOTOPOL

Structure Data

Name

62_3_5313631

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

26.019

UC volume (Å³)

922.414

avg. TD₁₀

1023

Lattice Parameters

14.579

8.899

7.110

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594
VS T1	4.5.5.6_{2}.6.8_{3}
CS T2	1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600
VS T2	5.6_{2}.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 1.011

data_62_3_5313631_bgbmin.cif
# energy = 0.729953
#FD = 26.02 T-atoms/1000 Angstroms^3

_cell_length_a           14.5791
_cell_length_b           8.8988
_cell_length_c           7.1099
_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 0.00004 0.07125 0.19385
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 -0.00807 0.25000 0.17024
O O_12_1 0.59884 -0.01676 0.60977
O O_13_1 0.56009 -0.01862 0.87328
Si Si2 0.16275 0.07212 0.05057
O O_22_1 0.17270 0.25000 -0.00806
O O_23_1 0.12206 0.06062 0.27298
O O_23_2 0.23698 0.00432 0.55464
Si Si3 0.13730 0.07415 0.50582
O O_33_1 0.13724 0.25000 0.56639

_iza_sc_Energy_eV_TO2 = 0.729953

_iza_sc_FrameworkDensity = 26.018658

_iza_sc_avgTD10 = 1022.333

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594

loop_
_iza_sc_VertexSymbols
5.6_{2}.6.6.6.6
4.5.5.6_{2}.6.8_{3}
4.5.5.6_{2}.6.8_{3}

#MMJT_TO_anneal_parms 30 14.579052406 8.898845566 7.109898068 0.000038327 0.071253727 0.193850476 0.162746829 0.072117731 0.050566558 0.137295450 0.074151979 0.505816113 -0.008071412 0.170243057 0.598842592 -0.016759564 0.609773887 0.560086548 -0.018617605 0.873280772 0.172696087 -0.008057681 0.122057508 0.060617686 0.272981753 0.236980336 0.004323330 0.554644567 0.137239790 0.566391312 0.729952658
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 19 0
# 0 9 1
# 0 10 2
# 1 19 1
# 1 0 2
# 1 4 2
# 2 19 2