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119_5_53866139 Dupes Run TOTOPOL

Structure Data

Name

119_5_53866139

Type Code

EDI

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

18.073

UC volume (Å³)

4426.374

avg. TD₁₀

787

Lattice Parameters

14.081

22.323

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.8_{3}.4.8_{3}.4_{2}.8_{4}
CS T2	1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450
VS T2	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

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_119_5_53866139_bgbmin.cif
# energy = 0.451564
#FD = 18.07 T-atoms/1000 Angstroms^3

_cell_length_a           14.0814
_cell_length_b           14.0814
_cell_length_c           22.3232
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25165 0.11497 0.03154
O O_11_1 0.25235 0.00000 0.02798
O O_11_2 0.15651 0.15651 0.00000
O O_12_1 0.25066 0.14826 0.10009
O O_13_1 0.15734 0.34610 0.00022
Si Si2 0.25497 0.23925 0.14335
O O_23_1 0.25272 0.33749 0.10276
O O_24_1 0.35781 0.23023 0.18041
O O_25_1 0.15620 0.23343 0.18387
Si Si3 0.25269 0.38331 0.03524
O O_33_1 0.25163 0.50000 0.03842
O O_33_2 0.34597 0.34597 0.00000
Si Si4 0.24969 0.11291 0.24999
O O_44_1 0.23233 0.00000 0.24740
O O_44_2 0.35916 0.14084 0.25000
O O_45_1 0.33022 0.33691 0.22002
Si Si5 0.24682 0.39028 0.24999
O O_55_1 0.26711 0.50000 0.25181
O O_55_2 0.13681 0.36319 0.25000

_iza_sc_Energy_eV_TO2 = 0.451564

_iza_sc_FrameworkDensity = 18.073434

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4.8_{3}.4.8_{3}.4_{2}.8_{4}

#MMJT_TO_anneal_parms 47 14.081429576 22.323167322 0.251653896 0.114965991 0.031541778 0.254968119 0.239248761 0.143350730 0.252687837 0.383309290 0.035236258 0.249686325 0.112906653 0.249993242 0.246822979 0.390280662 0.249993855 0.252354737 0.027984149 0.156510760 0.250660034 0.148261094 0.100091757 0.157340244 0.346102603 0.000220128 0.252715266 0.337494365 0.102757997 0.357806117 0.230232355 0.180410295 0.156197068 0.233428352 0.183873548 0.251626040 0.038416603 0.345974211 0.232332505 0.247399781 0.140837464 0.330219621 0.336911765 0.220016539 0.267108992 0.251814259 0.363186637 0.451564481
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 0 2
# 1 26 3
# 1 26 4
# 2 14 2
# 2 17 2
# 3 13 3
# 3 26 3
# 3 26 4
# 4 14 4
# 4 26 4