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62_3_7300955 Dupes Run TOTOPOL

Structure Data

Name

62_3_7300955

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

18.555

UC volume (Å³)

1077.867

avg. TD₁₀

910

Lattice Parameters

5.109

11.048

19.094

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506
VS T1	5.6_{2}.6.6.6.6
CS T2	1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519
VS T2	4.6.4.6.5.6
CS T3	1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586
VS T3	4.6.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
4.21	3.93	2.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7300955_bgbmin.cif
# energy = 0.028514
#FD = 18.56 T-atoms/1000 Angstroms^3

_cell_length_a           5.1095
_cell_length_b           11.0481
_cell_length_c           19.0941
_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 0.22590 0.11399 0.93700
O O_11_1 0.28390 0.25000 0.90945
O O_12_1 0.16739 0.11740 0.02043
O O_12_2 0.47766 0.05746 -0.39479
O O_12_3 0.47757 0.03001 0.92446
Si Si2 0.25153 0.04032 0.08919
O O_23_1 0.29375 0.12984 0.15471
Si Si3 0.26089 0.25000 0.20204
O O_33_1 0.47193 0.25000 0.26486

_iza_sc_Energy_eV_TO2 = 0.028514

_iza_sc_FrameworkDensity = 18.555367

_iza_sc_avgTD10 = 908.600

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586 
1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519 
1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506

loop_
_iza_sc_VertexSymbols
4.6.4.6.5.6
4.6.4.6.5.6
5.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 5.109463882 11.048072159 19.094074595 0.225899212 0.113990969 0.937001079 0.251530699 0.040317625 0.089185491 0.260885151 0.202044094 0.283896773 0.909454376 0.167387007 0.117397665 0.020434980 0.477657601 0.057455387 -0.394794586 0.477569314 0.030013774 0.924458389 0.293750978 0.129844378 0.154705642 0.471934978 0.264856903 0.028513964
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 1 1
# 0 10 1
# 0 13 1
# 1 0 2
# 2 5 2