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131_5_39372292 Dupes Run TOTOPOL

Structure Data

Name

131_5_39372292

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

28.392

UC volume (Å³)

1972.429

avg. TD₁₀

1140

Lattice Parameters

9.577

21.506

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 40 69 103 145 199 249 300 390 482 555 661 821
VS T1	4.5.4.12_{3}.4.12_{3}
CS T2	1 4 11 22 38 65 101 143 185 241 318 390 455 557 685 787
VS T2	4.8_{3}.5.7.5.8
CS T3	1 4 10 23 41 68 95 133 196 278 360 455 564 684 809 922
VS T3	4.4.7_{2}.8.7_{2}.8
CS T4	1 4 9 20 40 64 89 125 190 258 327 405 507 605 699 825
VS T4	3.4.7.7_{2}.7.7_{2}
CS T5	1 4 9 22 41 63 92 138 196 247 307 395 502 574 657 794
VS T5	3.8_{2}.4.7.7_{2}.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_39372292_bgbmin.cif
# energy = 0.999998
#FD = 28.39 T-atoms/1000 Angstroms^3

_cell_length_a           9.5769
_cell_length_b           9.5769
_cell_length_c           21.5056
_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 0.34693 0.27847 0.17586
O O_11_1 0.33266 0.33266 0.25000
O O_11_2 0.50000 0.23561 0.16611
O O_12_1 0.27523 0.14163 0.14920
O O_13_1 0.31407 0.38474 0.12378
Si Si2 0.14796 0.13114 0.10208
O O_22_1 0.17007 0.00000 0.05859
O O_22_2 0.00000 0.12209 0.13700
O O_24_1 0.12807 0.26382 0.06199
Si Si3 0.34093 0.50000 0.07159
O O_33_1 0.50000 0.50000 0.05909
O O_33_2 0.26263 0.50000 0.00000
Si Si4 0.00000 0.35157 0.09071
O O_44_1 0.00000 0.50000 0.06043
O O_45_1 0.00000 0.35853 0.17052
Si Si5 0.00000 0.28642 0.24382
O O_55_1 0.00000 0.50000 0.26191
O O_55_2 0.15005 0.15005 0.25000

_iza_sc_Energy_eV_TO2 = 0.999998

_iza_sc_FrameworkDensity = 28.391680

_iza_sc_avgTD10 = 1139.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 65 101 143 185 241 318 390 455 557 685 787 
1 4 9 22 41 63 92 138 196 247 307 395 502 574 657 794 
1 4 9 20 40 69 103 145 199 249 300 390 482 555 661 821 
1 4 9 20 40 64 89 125 190 258 327 405 507 605 699 825 
1 4 10 23 41 68 95 133 196 278 360 455 564 684 809 922

loop_
_iza_sc_VertexSymbols
4.8_{3}.5.7.5.8
3.8_{2}.4.7.7_{2}.8
4.5.4.12_{3}.4.12_{3}
3.4.7.7_{2}.7.7_{2}
4.4.7_{2}.8.7_{2}.8

#MMJT_TO_anneal_parms 37 9.576854323 21.505580657 0.346929464 0.278472381 0.175857253 0.147961461 0.131144002 0.102075822 0.340926843 0.071590599 0.351571501 0.090706668 0.286423617 0.243824849 0.332656560 0.235611828 0.166112588 0.275225688 0.141631282 0.149199826 0.314065065 0.384743631 0.123778596 0.170073904 0.058590316 0.122088012 0.136997223 0.128071972 0.263816704 0.061988106 0.059087646 0.262627896 0.060429672 0.358525804 0.170524174 0.261908395 0.150045635 0.999997937
# Graph Descriptor
# 131
# 5
# 0 0 18 19 19 
# 13
# 0 9 0
# 0 26 0
# 0 0 1
# 0 0 2
# 1 23 1
# 1 25 1
# 1 0 3
# 2 4 2
# 2 8 2
# 3 2 3
# 3 0 4
# 4 2 4
# 4 9 4