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63_4_19761178 Dupes Run TOTOPOL

Structure Data

Name

63_4_19761178

Type Code

SIV

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.460

UC volume (Å³)

3888.226

avg. TD₁₀

742

Lattice Parameters

9.783

14.137

28.116

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 49 69 93 122 156 191 229 275 325 376 430
VS T1	4.4.4.8_{2}.8.8
CS T2	1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429
VS T2	4.4.4.8_{2}.8.8
CS T3	1 4 9 18 32 48 67 92 120 150 187 231 275 320 374 433
VS T3	4.4.4.8_{2}.8.8
CS T4	1 4 9 18 32 49 69 93 121 155 193 230 272 323 376 430
VS T4	4.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.54	3.51	3.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19761178_bgbmin.cif
# energy = 0.008418
#FD = 16.46 T-atoms/1000 Angstroms^3

_cell_length_a           9.7825
_cell_length_b           14.1366
_cell_length_c           28.1162
_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 0.15962 0.02564 0.05513
O O_11_1 0.31112 0.50000 0.00000
O O_11_2 0.00000 0.05263 0.06212
O O_12_1 0.25391 0.11477 0.07077
O O_13_1 0.19821 -0.06492 0.08762
Si Si2 0.33753 0.15502 0.11630
O O_22_1 0.50000 0.14606 0.10634
O O_23_1 0.29723 0.26457 0.12490
O O_24_1 0.29686 0.09403 0.16287
Si Si3 0.33814 0.37358 0.13443
O O_33_1 0.50000 0.38109 0.14586
O O_34_1 0.24764 -0.08675 0.17954
Si Si4 0.34085 0.00330 0.19429
O O_44_1 0.31813 0.02713 0.25000
O O_44_2 0.50000 -0.02146 0.18464

_iza_sc_Energy_eV_TO2 = 0.008418

_iza_sc_FrameworkDensity = 16.459872

_iza_sc_avgTD10 = 741.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429 
1 4 9 18 32 49 69 93 121 155 193 230 272 323 376 430 
1 4 9 18 32 49 69 93 122 156 191 229 275 325 376 430 
1 4 9 18 32 48 67 92 120 150 187 231 275 320 374 433

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 41 9.782538022 14.136634526 28.116156455 0.159622870 0.025638693 0.055132988 0.337530045 0.155018251 0.116297374 0.338137828 0.373581880 0.134432899 0.340852411 0.003297474 0.194291998 0.311121362 0.052627531 0.062123378 0.253905212 0.114773106 0.070770550 0.198213679 -0.064921235 0.087620490 0.146055074 0.106340460 0.297233809 0.264566754 0.124898824 0.296861562 0.094029736 0.162869462 0.381085200 0.145856663 0.247637392 -0.086752261 0.179537077 0.318128088 0.027134070 -0.021455544 0.184636158 0.008417957
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 2
# 1 24 1
# 1 0 2
# 1 0 3
# 2 24 2
# 2 25 3
# 3 18 3
# 3 24 3