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119_5_31560420 Dupes Run TOTOPOL

Structure Data

Name

119_5_31560420

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

23.266

UC volume (Å³)

3438.566

avg. TD₁₀

941

Lattice Parameters

13.899

17.800

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 63 94 123 151 188 242 309 368 410 458 535
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 9 19 38 64 91 117 149 195 250 304 356 408 467 544
VS T2	4.6.4.6_{2}.4.8_{3}
CS T3	1 4 10 23 42 61 83 116 162 211 250 285 336 413 500 569
VS T3	4.6.4.6_{2}.8_{4}.12_{4}
CS T4	1 4 10 20 36 60 89 120 152 193 245 299 356 412 469 542
VS T4	4.6.4.6_{2}.6.8
CS T5	1 4 12 24 36 56 86 125 164 195 233 289 354 421 483 542
VS T5	6.6.6.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.76	1.00	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_31560420_bgbmin.cif
# energy = 0.093999
#FD = 23.27 T-atoms/1000 Angstroms^3

_cell_length_a           13.8990
_cell_length_b           13.8990
_cell_length_c           17.7996
_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 0.10894 0.10056 0.08908
O O_11_1 0.16242 0.00000 0.11067
O O_11_2 0.00000 0.09685 0.11829
O O_11_3 0.11179 0.11179 0.00000
O O_12_1 0.15813 0.19415 0.12621
Si Si2 0.22964 0.17190 0.19317
O O_22_1 0.23861 0.26139 0.25000
O O_23_1 0.33298 0.13623 0.15450
O O_24_1 0.17850 0.09510 0.24729
Si Si3 0.38360 0.11315 0.07030
O O_33_1 0.36300 0.00000 0.04820
O O_33_2 0.50000 0.12799 0.07742
O O_35_1 0.34188 0.18681 0.00412
Si Si4 0.39619 0.38743 0.17742
O O_44_1 0.37740 0.50000 0.20016
O O_44_2 0.50000 0.37968 0.13381
O O_45_1 0.30345 0.34681 0.12557
Si Si5 0.27734 0.38965 0.04351
O O_55_1 0.25232 0.50000 0.05529
O O_55_2 0.37803 0.37803 0.00000

_iza_sc_Energy_eV_TO2 = 0.093999

_iza_sc_FrameworkDensity = 23.265630

_iza_sc_avgTD10 = 940.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 38 64 91 117 149 195 250 304 356 408 467 544 
1 4 12 24 36 56 86 125 164 195 233 289 354 421 483 542 
1 4 10 23 42 61 83 116 162 211 250 285 336 413 500 569 
1 4 10 21 38 63 94 123 151 188 242 309 368 410 458 535 
1 4 10 20 36 60 89 120 152 193 245 299 356 412 469 542

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{3}
6.6.6.6_{2}.6.8_{2}
4.6.4.6_{2}.8_{4}.12_{4}
4.6.4.6_{2}.6.6
4.6.4.6_{2}.6.8

#MMJT_TO_anneal_parms 49 13.898981911 17.799556708 0.108935145 0.100563545 0.089084182 0.229642110 0.171899046 0.193172440 0.383595527 0.113145889 0.070302888 0.396185091 0.387433364 0.177421980 0.277342500 0.389648536 0.043507491 0.162424067 0.110668365 0.096851009 0.118286484 0.111785034 0.158126321 0.194149613 0.126208093 0.261390379 0.332984376 0.136226966 0.154499672 0.178500400 0.095104787 0.247291540 0.363004531 0.048195276 0.127987641 0.077422557 0.341880595 0.186810703 0.004116721 0.377400709 0.200160114 0.379675002 0.133805301 0.303452769 0.346807479 0.125573964 0.252321141 0.055293514 0.378031526 0.093998931
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 15
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 26 3
# 2 13 2
# 2 16 2
# 2 17 4
# 3 14 3
# 3 16 3
# 3 0 4
# 4 14 4
# 4 17 4