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63_4_15978735 Dupes Run TOTOPOL

Structure Data

Name

63_4_15978735

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

22.164

UC volume (Å³)

2887.536

avg. TD₁₀

868

Lattice Parameters

18.132

18.293

8.706

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502
VS T1	4.6_{2}.4.8_{2}.4.8_{2}
CS T2	1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498
VS T2	4.8_{2}.6.6_{3}.6.6_{3}

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_63_4_15978735_bgbmin.cif
# energy = 0.722660
#FD = 22.16 T-atoms/1000 Angstroms^3

_cell_length_a           18.1319
_cell_length_b           18.2926
_cell_length_c           8.7058
_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 0.17650 0.00000 0.07469
O O_11_1 0.40467 0.50000 0.00000
O O_11_2 0.17594 0.01342 0.25000
O O_12_1 0.25940 0.43428 0.03346
O O_13_1 0.36297 0.41921 0.05600
Si Si2 0.31872 0.06952 0.06180
O O_22_1 0.13309 0.50000 0.00000
O O_22_2 0.30920 0.06619 0.25000
O O_24_1 0.14052 0.35492 -0.01825
Si Si3 0.08623 0.13237 0.06228
O O_33_1 0.09802 0.12458 0.25000
O O_33_2 0.00000 0.11719 0.02540
O O_34_1 0.10251 0.21704 0.02125
Si Si4 0.08380 0.30088 0.06826
O O_44_1 0.09339 0.31155 0.25000
O O_44_2 0.00000 0.32073 0.01824

_iza_sc_Energy_eV_TO2 = 0.722660

_iza_sc_FrameworkDensity = 22.164275

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 41 18.131928597 18.292611643 8.705760817 0.176495576 0.000000622 0.074686316 0.318721378 0.069523007 0.061804086 0.086234210 0.132366484 0.062280669 0.083799935 0.300876248 0.068257012 0.404674144 0.175938719 0.013423196 0.259395601 0.434281909 0.033464800 0.362966908 0.419210214 0.055995631 0.133092235 0.309203059 0.066193492 0.140524748 0.354918913 -0.018248915 0.098017834 0.124582351 0.117186224 0.025401169 0.102513261 0.217042952 0.021253186 0.093391617 0.311552945 0.320730848 0.018235998 0.722660121
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 18 0
# 0 9 1
# 0 9 2
# 1 9 1
# 1 18 1
# 1 17 3
# 2 18 2
# 2 23 2
# 2 0 3
# 3 18 3
# 3 23 3