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74_3_1891604 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891604

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

21.047

UC volume (Å³)

2280.612

avg. TD₁₀

852

Lattice Parameters

13.523

13.705

12.306

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 82 106 137 180 227 271 317 375 441 506
VS T1	4.4.4.6.6.10_{4}
CS T2	1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508
VS T2	4.4.6.8_{2}.6.10_{2}
CS T3	1 4 10 20 32 50 79 111 141 178 224 271 319 375 442 508
VS T3	4.4.6_{2}.6_{2}.6_{2}.12_{12}

Topological Spheres data

D_i	D_f	D_sf
4.90	2.51	1.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891604_bgbmin.cif
# energy = 0.002697
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           13.5230
_cell_length_b           13.7050
_cell_length_c           12.3055
_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 0.11497 0.14057 0.62779
O O_11_1 0.13323 0.25000 0.67415
O O_11_2 0.00000 0.12815 0.59372
O O_12_1 0.14251 0.06092 0.72018
O O_13_1 0.31637 0.12270 -0.02174
Si Si2 0.11356 0.02186 0.84007
O O_22_1 0.00000 -0.01592 0.84017
O O_23_1 0.12638 0.10971 0.92709
O O_23_2 0.18605 0.06749 0.12654
Si Si3 0.20441 0.13745 0.02224
O O_33_1 0.18844 0.25000 0.05816

_iza_sc_Energy_eV_TO2 = 0.002697

_iza_sc_FrameworkDensity = 21.046982

_iza_sc_avgTD10 = 850.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 82 106 137 180 227 271 317 375 441 506 
1 4 10 20 32 50 79 111 141 178 224 271 319 375 442 508 
1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.10_{4}
4.4.6_{2}.6_{2}.6_{2}.12_{12}
4.4.6.8_{2}.6.10_{2}

#MMJT_TO_anneal_parms 32 13.522994150 13.704960118 12.305542570 0.114972259 0.140574100 0.627790918 0.113555761 0.021857298 0.840065914 0.204407287 0.137452360 0.022239414 0.133227122 0.674153843 0.128147616 0.593716378 0.142513314 0.060923838 0.720184904 0.316371559 0.122697377 -0.021740956 -0.015924849 0.840167187 0.126380345 0.109710196 0.927089561 0.186051032 0.067490318 0.126544785 0.188441069 0.058164010 0.002696809
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 8 2
# 1 21 1
# 1 1 2
# 1 11 2
# 2 18 2