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63_4_3444621 Dupes Run TOTOPOL

Structure Data

Name

63_4_3444621

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

21.714

UC volume (Å³)

2947.401

avg. TD₁₀

950

Lattice Parameters

35.953

4.877

16.810

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553
VS T1	4.6.6.6_{3}.6_{2}.8_{2}
CS T2	1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557
VS T2	4.6_{3}.6.6.6.6
CS T3	1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557
VS T3	4.6_{2}.6.6.6_{2}.6_{2}
CS T4	1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550
VS T4	4.6.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
3.72	2.43	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_3444621_bgbmin.cif
# energy = 0.020207
#FD = 21.71 T-atoms/1000 Angstroms^3

_cell_length_a           35.9530
_cell_length_b           4.8767
_cell_length_c           16.8104
_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 0.34047 0.25595 0.05413
O O_11_1 0.17396 0.50000 0.00000
O O_11_2 0.14252 0.00000 0.00000
O O_12_1 0.37321 0.14769 0.11252
O O_13_1 0.19345 -0.11498 0.10421
Si Si2 0.41715 0.11735 0.09005
O O_22_1 0.07835 0.50000 0.00000
O O_24_1 0.43685 0.41471 0.09591
O O_24_2 0.06314 0.41486 0.15370
Si Si3 0.22725 0.00000 0.15751
O O_33_1 0.21616 -0.03390 0.25000
O O_33_2 0.26424 -0.18000 0.13881
Si Si4 0.04385 0.11641 0.16034
O O_44_1 0.04924 -0.00264 0.25000
O O_44_2 0.00000 0.14392 0.14028

_iza_sc_Energy_eV_TO2 = 0.020207

_iza_sc_FrameworkDensity = 21.713932

_iza_sc_avgTD10 = 949.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 61 87 119 154 197 245 292 350 416 480 553 
1 4 11 23 41 62 89 123 158 201 249 299 357 421 486 557 
1 4 10 22 39 59 87 120 153 194 241 290 349 412 475 550 
1 4 11 24 41 62 90 122 157 201 250 300 359 422 484 557

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.8_{2}
4.6_{2}.6.6.6_{2}.6_{2}
4.6.4.6.6.8_{2}
4.6_{3}.6.6.6.6

#MMJT_TO_anneal_parms 39 35.953033038 4.876715177 16.810420424 0.340473021 0.255947888 0.054126418 0.417149932 0.117347799 0.090048574 0.227249123 0.000000325 0.157511270 0.043848192 0.116409866 0.160338653 0.173964559 0.142520355 0.373214008 0.147688569 0.112523069 0.193452436 -0.114978012 0.104212391 0.078346445 0.436849055 0.414710411 0.095908597 0.063135780 0.414858303 0.153700739 0.216159888 -0.033897960 0.264239231 -0.180001327 0.138814699 0.049238925 -0.002638179 0.143923726 0.140281923 0.020206909
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 10 0
# 0 0 1
# 0 25 2
# 1 9 1
# 1 25 3
# 1 26 3
# 2 18 2
# 2 25 2
# 3 18 3
# 3 23 3