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139_5_6339770 Dupes Run TOTOPOL

Structure Data

Name

139_5_6339770

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

22.773

UC volume (Å³)

5620.734

avg. TD₁₀

1016

Lattice Parameters

19.905

14.186

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 44 72 100 136 183 240 303 364 426 506 600 683
VS T1	4.5.6.8_{3}.6.8_{3}
CS T2	1 4 7 10 19 40 74 114 154 201 258 319 380 443 529 647
VS T2	4.4.4.4.4.9
CS T3	1 4 9 17 34 61 90 126 173 225 280 340 410 495 590 673
VS T3	4.5.4.8_{2}.4.9
CS T4	1 4 8 14 27 54 95 134 165 207 270 347 425 486 546 639
VS T4	4.4.4.6.4.6
CS T5	1 4 11 25 44 67 100 143 187 235 291 358 440 516 585 677
VS T5	4.5.6.8.8.8

Topological Spheres data

D_i	D_f	D_sf
7.81	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_6339770_bgbmin.cif
# energy = 0.162797
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           19.9052
_cell_length_b           19.9052
_cell_length_c           14.1860
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25471 0.36335 0.24999
O O_11_1 0.19531 0.30469 0.25000
O O_11_2 0.32474 0.32474 0.28376
O O_12_1 0.26738 0.39115 0.14885
O O_14_1 0.07095 0.26617 0.17749
Si Si2 0.20277 0.42040 0.10104
O O_22_1 0.19990 0.38553 0.00000
O O_22_2 0.21122 0.50000 0.09201
O O_23_1 0.13466 0.40189 0.15778
Si Si3 0.06661 0.42007 0.10348
O O_33_1 0.06698 0.38585 0.00000
O O_33_2 0.06621 0.50000 0.09275
O O_33_3 0.00000 0.39666 0.16068
Si Si4 0.00000 0.24802 0.12131
O O_44_1 0.00000 0.26034 0.00000
O O_45_1 0.00000 0.17291 0.13704
Si Si5 0.00000 0.09993 0.11207
O O_55_1 0.06592 0.06592 0.15563
O O_55_2 0.00000 0.09407 0.00000

_iza_sc_Energy_eV_TO2 = 0.162797

_iza_sc_FrameworkDensity = 22.772917

_iza_sc_avgTD10 = 1014.500

loop_
_iza_sc_CoordinationSequence
1 4 11 25 44 67 100 143 187 235 291 358 440 516 585 677 
1 4 9 17 34 61 90 126 173 225 280 340 410 495 590 673 
1 4 7 10 19 40 74 114 154 201 258 319 380 443 529 647 
1 4 11 23 44 72 100 136 183 240 303 364 426 506 600 683 
1 4 8 14 27 54 95 134 165 207 270 347 425 486 546 639

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8
4.5.4.8_{2}.4.9
4.4.4.4.4.9
4.5.6.8_{3}.6.8_{3}
4.4.4.6.4.6

#MMJT_TO_anneal_parms 43 19.905178706 14.185973522 0.254707500 0.363353535 0.249994149 0.202769568 0.420404390 0.101035011 0.066614272 0.420069157 0.103477908 0.248022260 0.121312443 0.099931132 0.112065088 0.304694796 0.324743689 0.283763957 0.267381362 0.391151625 0.148846776 0.070947398 0.266168136 0.177493079 0.199902509 0.385534680 0.211220064 0.092007032 0.134656791 0.401889775 0.157779092 0.066979744 0.385853281 0.066213431 0.092751916 0.396659673 0.160677626 0.260342653 0.172907107 0.137041038 0.065917159 0.155634194 0.094070688 0.162797461
# Graph Descriptor
# 139
# 5
# 0 0 0 15 15 
# 14
# 0 22 0
# 0 44 0
# 0 0 1
# 0 22 3
# 1 27 1
# 1 39 1
# 1 0 2
# 2 27 2
# 2 39 2
# 2 40 2
# 3 8 3
# 3 0 4
# 4 4 4
# 4 8 4