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63_4_24148703 Dupes Run TOTOPOL

Structure Data

Name

63_4_24148703

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.937

UC volume (Å³)

3056.732

avg. TD₁₀

924

Lattice Parameters

8.454

18.199

19.866

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 37 59 87 118 154 198 247 296 351 412 479 548
VS T1	5.6_{2}.5.8_{2}.6.6_{2}
CS T2	1 4 10 22 40 61 86 119 157 194 238 297 359 417 477 544
VS T2	4.5.4.8.6_{2}.10
CS T3	1 4 10 19 34 57 84 116 151 190 238 289 350 410 472 547
VS T3	4.4.5.6_{3}.6_{3}.8
CS T4	1 4 11 21 34 56 85 117 149 191 245 291 340 404 480 550
VS T4	4.6_{2}.5.6_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.09	4.16	1.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24148703_bgbmin.cif
# energy = 0.221245
#FD = 20.94 T-atoms/1000 Angstroms^3

_cell_length_a           8.4545
_cell_length_b           18.1993
_cell_length_c           19.8662
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18658 0.24087 0.07343
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.00000 0.23246 0.07212
O O_12_1 0.23838 0.30944 0.12266
O O_13_1 0.26107 0.16395 0.08650
Si Si2 0.32122 0.36576 0.17633
O O_22_1 0.23730 0.35949 0.25000
O O_22_2 0.50000 0.33773 0.18328
O O_24_1 0.32452 0.45209 0.15224
Si Si3 0.32315 0.10234 0.03087
O O_33_1 0.50000 0.12100 0.00160
O O_34_1 0.33711 0.04179 0.08247
O O_34_2 0.19757 -0.06906 0.02718
Si Si4 0.17383 0.00000 0.08292
O O_44_1 0.00000 0.04275 0.07723

_iza_sc_Energy_eV_TO2 = 0.221245

_iza_sc_FrameworkDensity = 20.937213

_iza_sc_avgTD10 = 922.500

loop_
_iza_sc_CoordinationSequence
1 4 12 23 37 59 87 118 154 198 247 296 351 412 479 548 
1 4 10 22 40 61 86 119 157 194 238 297 359 417 477 544 
1 4 11 21 34 56 85 117 149 191 245 291 340 404 480 550 
1 4 10 19 34 57 84 116 151 190 238 289 350 410 472 547

loop_
_iza_sc_VertexSymbols
5.6_{2}.5.8_{2}.6.6_{2}
4.5.4.8.6_{2}.10
4.6_{2}.5.6_{2}.6.6_{2}
4.4.5.6_{3}.6_{3}.8

#MMJT_TO_anneal_parms 40 8.454539153 18.199325888 19.866248329 0.186576363 0.240868533 0.073428996 0.321219512 0.365759440 0.176333135 0.323153486 0.102339198 0.030871120 0.173827626 0.000000004 0.082919272 0.232458049 0.072115294 0.238383665 0.309438683 0.122663153 0.261068229 0.163953822 0.086496109 0.237301012 0.359490316 0.337731481 0.183275736 0.324519656 0.452090477 0.152238413 0.120999563 0.001604731 0.337111528 0.041786086 0.082468535 0.197570868 -0.069056213 0.027184503 0.042749845 0.077229668 0.221244984
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 17 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 24 1
# 1 25 3
# 2 24 2
# 2 0 3
# 2 9 3
# 3 23 3