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119_5_70357287 Dupes Run TOTOPOL

Structure Data

Name

119_5_70357287

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.333

UC volume (Å³)

2160.005

avg. TD₁₀

1221

Lattice Parameters

11.912

15.221

90.000

Topological Data

CS and VS

CS T1	1 4 11 25 46 77 121 174 237 314 399 493 604 723 848 990
VS T1	4.6_{2}.8.8_{2}.8.8_{3}
CS T2	1 4 10 22 39 59 89 135 196 269 350 440 543 657 779 912
VS T2	4.6_{2}.4.8_{3}.8_{2}.8_{3}
CS T3	1 4 8 13 22 39 67 108 162 226 300 387 482 579 692 831
VS T3	4.4.4.6_{2}.4.8_{3}
CS T4	1 4 9 22 50 86 126 182 255 330 410 512 631 752 873 1006
VS T4	4.4.4.10_{2}.8_{2}.8_{2}
CS T5	1 4 10 21 36 57 93 146 208 279 364 454 549 665 796 928
VS T5	4.6.4.6.6.8

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_70357287_bgbmin.cif
# energy = 0.895786
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.9125
_cell_length_b           11.9125
_cell_length_c           15.2212
_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 0.10677 0.11487 0.10734
O O_11_1 0.10532 0.00000 0.15251
O O_11_2 0.00000 0.17342 0.14762
O O_11_3 0.10333 0.10333 0.00000
O O_12_1 0.21238 0.15310 0.15239
Si Si2 0.33686 0.12971 0.16731
O O_22_1 0.36643 0.00000 0.20991
O O_23_1 0.39588 0.26036 0.17445
O O_24_1 0.11077 0.38546 -0.07699
Si Si3 0.34814 0.37701 0.11516
O O_33_1 0.39117 0.50000 0.15287
O O_33_2 0.38204 0.38204 0.00000
O O_35_1 0.21390 0.36756 0.16393
Si Si4 0.14138 0.35859 0.01759
O O_44_1 0.17802 0.50000 0.03458
O O_44_2 0.00000 0.33308 0.04082
O O_44_3 0.24406 0.24406 0.00000
Si Si5 0.12649 0.37351 0.25000
O O_55_1 0.13015 0.50000 0.28576

_iza_sc_Energy_eV_TO2 = 0.895786

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1219.889

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 39 67 108 162 226 300 387 482 579 692 831 
1 4 10 21 36 57 93 146 208 279 364 454 549 665 796 928 
1 4 11 25 46 77 121 174 237 314 399 493 604 723 848 990 
1 4 10 22 39 59 89 135 196 269 350 440 543 657 779 912 
1 4 9 22 50 86 126 182 255 330 410 512 631 752 873 1006

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{3}
4.6.4.6.6.8
4.6_{2}.8.8_{2}.8.8_{3}
4.6_{2}.4.8_{3}.8_{2}.8_{3}
4.4.4.10_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 44 11.912471089 15.221241126 0.106772374 0.114869055 0.107336851 0.336856270 0.129709707 0.167314828 0.348135094 0.377007770 0.115160175 0.141379618 0.358588481 0.017590458 0.373507735 0.105315024 0.152513737 0.173420603 0.147619990 0.103328834 0.212379337 0.153097516 0.152390073 0.366427646 0.209914266 0.395878927 0.260364076 0.174447597 0.110773059 0.385461566 -0.076988211 0.391173780 0.152867921 0.382042103 0.213896121 0.367562208 0.163933880 0.178021034 0.034576893 0.333081633 0.040818992 0.244055069 0.130149672 0.285756902 0.895785925
# Graph Descriptor
# 119
# 5
# 0 0 0 0 14 
# 14
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 13 1
# 1 0 2
# 1 17 3
# 2 14 2
# 2 17 2
# 2 0 4
# 3 14 3
# 3 15 3
# 3 17 3
# 4 8 4