Viewer

103_3_3665943 Dupes Run TOTOPOL

Structure Data

Name

103_3_3665943

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

28.444

UC volume (Å³)

843.749

avg. TD₁₀

1006

Lattice Parameters

12.703

5.229

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 38 58 82 126 170 224 278 322 388 482 568 646
VS T1	4.4.6_{2}.16_{560}.6_{3}.6_{3}
CS T2	1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630
VS T2	4.6_{3}.6.6.6_{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_3665943_bgbmin.cif
# energy = 0.955464
#FD = 28.44 T-atoms/1000 Angstroms^3

_cell_length_a           12.7031
_cell_length_b           12.7031
_cell_length_c           5.2287
_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 0.29486 0.06719 0.00000
O O_11_1 0.26128 -0.01194 0.22920
O O_12_1 0.22862 0.18123 0.02041
O O_13_1 0.42038 0.07904 0.08101
Si Si2 0.25836 0.30792 0.00012
O O_22_1 0.31782 0.33832 0.26280
O O_23_1 0.16310 0.38691 -0.09942
Si Si3 0.16015 0.50000 0.23820
O O_33_1 0.23521 0.49938 -0.00728

_iza_sc_Energy_eV_TO2 = 0.955464

_iza_sc_FrameworkDensity = 28.444282

_iza_sc_avgTD10 = 1005.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630 
1 4 10 20 38 58 82 126 170 224 278 322 388 482 568 646 
1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.4.6_{2}.16_{560}.6_{3}.6_{3}
4.6_{3}.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 12.703089008 5.228746551 0.294858933 0.067185726 0.258357261 0.307924587 0.000123527 0.160150178 0.499998207 0.238198801 0.261281950 -0.011943900 0.229199708 0.228618624 0.181228233 0.020406647 0.420382165 0.079039201 0.081009646 0.317818273 0.338319248 0.262801691 0.163100873 0.386905627 -0.099423550 0.235205109 0.499378225 -0.007280415 0.955463666
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 6 2
# 1 25 1
# 1 12 2
# 2 11 2