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62_3_5950036 Dupes Run TOTOPOL

Structure Data

Name

62_3_5950036

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

26.607

UC volume (Å³)

902.028

avg. TD₁₀

1023

Lattice Parameters

16.599

8.305

6.544

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600
VS T1	5.6_{2}.6.6.6.6
CS T2	1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594
VS T2	4.5.5.6_{2}.6.8_{3}

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_5950036_bgbmin.cif
# energy = 0.123685
#FD = 26.61 T-atoms/1000 Angstroms^3

_cell_length_a           16.5991
_cell_length_b           8.3046
_cell_length_c           6.5436
_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 0.05530 0.07012 0.69232
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.02590 0.25000 0.75751
O O_12_1 0.06938 -0.04477 0.89542
O O_13_1 0.14576 0.07902 0.60949
Si Si2 0.34662 0.07432 0.53045
O O_22_1 0.30898 0.25000 0.48215
O O_23_1 0.36011 0.07149 -0.22489
O O_23_2 0.22070 0.06239 -0.01844
Si Si3 0.31782 0.07806 0.00000
O O_33_1 0.34322 0.25000 0.10064

_iza_sc_Energy_eV_TO2 = 0.123685

_iza_sc_FrameworkDensity = 26.606574

_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 16.599058065 8.304649013 6.543612330 0.055301771 0.070117293 0.692323420 0.346618526 0.074324160 0.530448349 0.317817844 0.078058917 0.000001594 0.025904541 0.757511506 0.069376867 -0.044772863 0.895424822 0.145759412 0.079016201 0.609491627 0.308979500 0.482152369 0.360113004 0.071491484 -0.224891763 0.220700598 0.062385783 -0.018437451 0.343215793 0.100636758 0.123685381
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 19 0
# 0 3 1
# 0 3 2
# 1 19 1
# 1 1 2
# 1 3 2
# 2 19 2