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131_5_17548023 Dupes Run TOTOPOL

Structure Data

Name

131_5_17548023

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

33.333

UC volume (Å³)

2159.979

avg. TD₁₀

1183

Lattice Parameters

12.691

13.411

90.000

Topological Data

CS and VS

CS T1	1 4 10 23 46 80 124 174 233 307 394 487 585 693 812 944
VS T1	4.8_{2}.4.10_{2}.8.8
CS T2	1 4 9 18 35 64 106 158 220 292 366 443 546 680 812 931
VS T2	4.4.4.10_{2}.6.8
CS T3	1 4 9 17 29 43 59 89 145 223 315 416 523 640 771 908
VS T3	4.6.4.10.4.10
CS T4	1 4 9 17 30 54 94 145 204 274 356 450 554 670 799 931
VS T4	4.4.4.6.8_{2}.8_{2}
CS T5	1 4 9 16 26 44 72 108 159 233 322 417 526 646 764 894
VS T5	4.4.4.10.6.6

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_131_5_17548023_bgbmin.cif
# energy = 0.948692
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.6910
_cell_length_b           12.6910
_cell_length_c           13.4109
_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 0.30707 0.39357 0.13646
O O_11_1 0.38576 0.38576 0.25000
O O_11_2 0.32391 0.39168 0.00000
O O_11_3 0.24907 0.50000 0.15158
O O_12_1 0.20923 0.33053 0.16245
Si Si2 0.10354 0.32194 0.10573
O O_22_1 0.10961 0.38243 0.00000
O O_22_2 0.00000 0.35887 0.16797
O O_23_1 0.10047 0.20305 0.08911
Si Si3 0.11096 0.10857 0.14990
O O_33_1 0.10475 0.00000 0.09097
O O_33_2 0.00000 0.12386 0.21099
O O_34_1 0.23510 0.12269 0.18732
Si Si4 0.33929 0.12187 0.11260
O O_44_1 0.29343 0.12205 0.00000
O O_44_2 0.39546 0.00000 0.12679
O O_45_1 0.40768 0.24666 0.12566
Si Si5 0.50000 0.34229 0.11277
O O_55_1 0.50000 0.50000 0.12449
O O_55_2 0.50000 0.32946 0.00000

_iza_sc_Energy_eV_TO2 = 0.948692

_iza_sc_FrameworkDensity = 33.333308

_iza_sc_avgTD10 = 1181.778

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 80 124 174 233 307 394 487 585 693 812 944 
1 4 9 18 35 64 106 158 220 292 366 443 546 680 812 931 
1 4 9 17 30 54 94 145 204 274 356 450 554 670 799 931 
1 4 9 16 26 44 72 108 159 233 322 417 526 646 764 894 
1 4 9 17 29 43 59 89 145 223 315 416 523 640 771 908

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.10_{2}.8.8
4.4.4.10_{2}.6.8
4.4.4.6.8_{2}.8_{2}
4.4.4.10.6.6
4.6.4.10.4.10

#MMJT_TO_anneal_parms 47 12.691043651 13.410945736 0.307072632 0.393574930 0.136459397 0.103539846 0.321939582 0.105729100 0.110964289 0.108573306 0.149903581 0.339285057 0.121869255 0.112603179 0.342292474 0.112772406 0.385763896 0.323910229 0.391676433 0.249073973 0.151575938 0.209225407 0.330534028 0.162447442 0.109613213 0.382429199 0.358867548 0.167966066 0.100472125 0.203045194 0.089106218 0.104750162 0.090970168 0.123855544 0.210988064 0.235103439 0.122687632 0.187320889 0.293428968 0.122053401 0.395455756 0.126788088 0.407683011 0.246655346 0.125656989 0.124488056 0.329456662 0.948691581
# Graph Descriptor
# 131
# 5
# 0 0 0 0 20 
# 15
# 0 9 0
# 0 18 0
# 0 24 0
# 0 0 1
# 1 18 1
# 1 25 1
# 1 0 2
# 2 23 2
# 2 25 2
# 2 0 3
# 3 18 3
# 3 23 3
# 3 0 4
# 4 4 4
# 4 6 4