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131_5_26739437 Dupes Run TOTOPOL

Structure Data

Name

131_5_26739437

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

22.200

UC volume (Å³)

2882.961

avg. TD₁₀

1052

Lattice Parameters

9.303

33.312

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 51 79 111 149 197 247 301 377 471 571 660 735
VS T1	4.6.8_{2}.8_{3}.8_{2}.8_{3}
CS T2	1 4 10 20 36 61 90 125 175 237 300 360 428 508 595 700
VS T2	4.5.4.7.6.8_{2}
CS T3	1 4 8 12 20 40 71 104 141 190 251 313 368 432 518 618
VS T3	4.4.4.5.4.6
CS T4	1 4 10 23 44 74 114 154 194 244 309 386 463 546 644 746
VS T4	4.7.4.8_{2}.6.6
CS T5	1 4 11 26 42 54 79 128 190 248 305 367 428 500 598 713
VS T5	4.5.7.7.8.8

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_131_5_26739437_bgbmin.cif
# energy = 0.999994
#FD = 22.20 T-atoms/1000 Angstroms^3

_cell_length_a           9.3029
_cell_length_b           9.3029
_cell_length_c           33.3121
_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 0.12784 0.15472 0.20271
O O_11_1 0.13736 0.13736 0.25000
O O_11_2 0.12554 0.00000 0.18198
O O_11_3 0.00000 0.25257 0.19070
O O_12_1 0.23715 0.24523 0.18448
Si Si2 0.36435 0.17643 0.16725
O O_22_1 0.37235 0.00000 0.16690
O O_23_1 0.25022 0.21198 0.12947
O O_24_1 0.36476 0.22453 0.21596
Si Si3 0.18571 0.17598 0.08436
O O_33_1 0.19484 0.00000 0.07862
O O_33_2 0.00000 0.22277 0.07830
O O_35_1 0.33840 0.25318 0.05791
Si Si4 0.35220 0.35220 0.25000
O O_44_1 0.34777 0.50000 0.22532
Si Si5 0.50000 0.33073 0.04822
O O_55_1 0.50000 0.50000 0.06454
O O_55_2 0.50000 0.34501 0.00000

_iza_sc_Energy_eV_TO2 = 0.999994

_iza_sc_FrameworkDensity = 22.199655

_iza_sc_avgTD10 = 1051.250

loop_
_iza_sc_CoordinationSequence
1 4 8 12 20 40 71 104 141 190 251 313 368 432 518 618 
1 4 10 20 36 61 90 125 175 237 300 360 428 508 595 700 
1 4 10 23 44 74 114 154 194 244 309 386 463 546 644 746 
1 4 11 26 42 54 79 128 190 248 305 367 428 500 598 713 
1 4 11 27 51 79 111 149 197 247 301 377 471 571 660 735

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6
4.5.4.7.6.8_{2}
4.7.4.8_{2}.6.6
4.5.7.7.8.8
4.6.8_{2}.8_{3}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 41 9.302851471 33.312066668 0.127841771 0.154716887 0.202710564 0.364352892 0.176427589 0.167253348 0.185714744 0.175977143 0.084363458 0.352204552 0.330728132 0.048223112 0.137362756 0.125538455 0.181983476 0.252570097 0.190695542 0.237147463 0.245225397 0.184476080 0.372354138 0.166898968 0.250215597 0.211977149 0.129469247 0.364764534 0.224529775 0.215964029 0.194835030 0.078622786 0.222768777 0.078304680 0.338396468 0.253178464 0.057908637 0.347766353 0.225321819 0.064537888 0.345012790 0.999993698
# Graph Descriptor
# 131
# 5
# 0 0 0 9 20 
# 13
# 0 9 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 23 1
# 1 0 2
# 1 0 3
# 2 23 2
# 2 25 2
# 2 0 4
# 3 20 3
# 4 4 4
# 4 6 4