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63_4_40633197 Dupes Run TOTOPOL

Structure Data

Name

63_4_40633197

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

17.975

UC volume (Å³)

2225.359

avg. TD₁₀

870

Lattice Parameters

13.558

17.421

9.421

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504
VS T1	4_{2}.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494
VS T2	4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497
VS T3	4.8_{3}.4.8_{3}.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.91	3.48	2.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_40633197_bgbmin.cif
# energy = 0.172616
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           13.5582
_cell_length_b           17.4212
_cell_length_c           9.4215
_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 0.25002 0.34273 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.24975 0.39096 0.12891
O O_13_1 0.15725 0.13410 0.10272
O O_14_1 0.34273 0.13427 0.10274
Si Si2 0.24984 0.45354 0.25000
O O_23_1 0.15066 0.00485 0.25000
O O_24_1 0.15051 0.50502 0.25000
Si Si3 0.11907 0.09452 0.25000
O O_33_1 0.00000 0.09844 0.25000
Si Si4 0.38097 0.09471 0.25000
O O_44_1 0.50000 0.09874 0.25000

_iza_sc_Energy_eV_TO2 = 0.172616

_iza_sc_FrameworkDensity = 17.974615

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504 
1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6.6_{2}.6.6_{2}
4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.8_{3}.4.8_{3}.4.8_{4}
4.8_{3}.4.8_{3}.4.8_{4}

#MMJT_TO_anneal_parms 27 13.558155173 17.421210489 9.421530538 0.250015243 0.342734829 0.000000001 0.249841036 0.453540544 0.119067799 0.094515358 0.380966399 0.094709843 0.249752982 0.390958068 0.128908555 0.157252109 0.134100759 0.102720547 0.342733244 0.134271248 0.102744470 0.150659098 0.004845874 0.150507119 0.505023539 0.098439900 0.098741884 0.172615774
# Graph Descriptor
# 63
# 4
# 0 10 10 10 
# 8
# 0 17 0
# 0 0 1
# 0 17 2
# 0 17 3
# 1 7 2
# 1 7 3
# 2 5 2
# 3 6 3