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103_3_4774954 Dupes Run TOTOPOL

Structure Data

Name

103_3_4774954

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

25.767

UC volume (Å³)

931.429

avg. TD₁₀

923

Lattice Parameters

12.292

6.165

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 60 85 114 151 196 242 287 340 405 474 540
VS T1	4.4.6.0.6_{2}.6_{2}
CS T2	1 4 11 22 37 58 85 117 153 194 240 292 349 409 473 542
VS T2	4.6.6.6_{2}.6_{2}.6_{2}

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 1.014

data_103_3_4774954_bgbmin.cif
# energy = 0.456624
#FD = 25.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.2917
_cell_length_b           12.2917
_cell_length_c           6.1649
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24445 0.00000 0.00000
O O_11_1 0.18315 0.01951 0.25001
O O_12_1 0.27310 0.12552 0.56118
O O_13_1 0.06425 0.36009 0.44285
Si Si2 0.34800 0.21671 0.45497
O O_23_1 0.29036 0.33399 0.41624
O O_23_2 0.47109 0.21412 0.54366
O O_23_3 0.35644 0.17094 0.22714
Si Si3 0.18674 0.40167 0.49999

_iza_sc_Energy_eV_TO2 = 0.456624

_iza_sc_FrameworkDensity = 25.766898

_iza_sc_avgTD10 = 922.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 60 85 114 151 196 242 287 340 405 474 540 
1 4 11 22 37 58 85 117 153 194 240 292 349 409 473 542 
1 4 11 22 37 58 85 117 153 194 240 292 349 409 473 542

loop_
_iza_sc_VertexSymbols
4.4.6.0.6_{2}.6_{2}
4.6.6.6_{2}.6_{2}.6_{2}
4.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 12.291708404 6.164879726 0.244445015 0.000001057 0.347996294 0.216708278 0.454969010 0.186739715 0.401674803 0.499993266 0.183150889 0.019510558 0.250012239 0.273100034 0.125516188 0.561178382 0.064254699 0.360086212 0.442853818 0.290358404 0.333989794 0.416238851 0.471088680 0.214120733 0.543655635 0.356442299 0.170936322 0.227137148 0.456624364
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 10 1
# 0 26 2
# 1 0 2
# 1 6 2
# 1 26 2