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131_4_177474 Dupes Run TOTOPOL

Structure Data

Name

131_4_177474

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

20.267

UC volume (Å³)

3157.904

avg. TD₁₀

831

Lattice Parameters

15.188

13.689

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469
VS T1	4.4.4.8_{3}.8.8_{2}
CS T2	1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487
VS T2	4.6_{2}.4.8.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.38	2.84	2.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_177474_bgbmin.cif
# energy = 0.058950
#FD = 20.27 T-atoms/1000 Angstroms^3

_cell_length_a           15.1884
_cell_length_b           15.1884
_cell_length_c           13.6891
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13177 0.09877 0.11462
O O_11_1 0.11429 0.11814 0.00000
O O_11_2 0.09478 0.00000 0.14272
O O_12_1 0.23568 0.10134 0.13653
O O_12_2 0.08869 0.17776 0.17923
Si Si2 0.26440 0.09193 0.25000
O O_22_1 0.31768 0.00000 0.26297
O O_23_1 0.32639 0.17374 0.28136
Si Si3 0.40811 0.23587 0.25000
O O_33_1 0.50000 0.18258 0.26295
O O_34_1 0.39871 0.26451 0.13646
O O_34_2 0.32240 0.41137 0.17918
Si Si4 0.40135 0.36841 0.11458
O O_44_1 0.38196 0.38596 0.00000
O O_44_2 0.50000 0.40549 0.14274

_iza_sc_Energy_eV_TO2 = 0.058950

_iza_sc_FrameworkDensity = 20.266700

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}

#MMJT_TO_anneal_parms 41 15.188374567 13.689082525 0.131768415 0.098769620 0.114616830 0.264403496 0.091926416 0.249999941 0.408107995 0.235869526 0.249999168 0.401352953 0.368412692 0.114577858 0.114286685 0.118135741 0.094779754 0.142720748 0.235675701 0.101335141 0.136526520 0.088694780 0.177758355 0.179231250 0.317682377 0.262969435 0.326393616 0.173736333 0.281357996 0.182579510 0.262951239 0.398707269 0.264512443 0.136457633 0.322401837 0.411367263 0.179183717 0.381955115 0.385961279 0.405487950 0.142740055 0.058950199
# Graph Descriptor
# 131
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 9 1
# 1 23 1
# 1 0 2
# 2 26 2
# 2 0 3
# 2 9 3
# 3 18 3
# 3 26 3