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194_6_189376793 Dupes Run TOTOPOL

Structure Data

Name

194_6_189376793

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

3.076

UC volume (Å³)

42909.121

avg. TD₁₀

134

Lattice Parameters

39.283

32.108

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 12 15 18 15 15 19 21 27 36 49 62 69
VS T1	3.4.4.0.4.0
CS T2	1 4 6 6 10 13 14 18 17 19 25 26 32 37 46 64
VS T2	3.4.4.0.4.0
CS T3	1 4 8 13 16 16 16 16 16 16 18 28 42 58 74 80
VS T3	3.6.4.0.4.0
CS T4	1 4 6 5 5 7 11 17 22 27 28 25 27 29 31 41
VS T4	3.4.4.0.4.0
CS T5	1 4 5 6 7 9 13 16 22 23 24 30 27 29 39 48
VS T5	3.4.3.4.4.0

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 1.017

data_194_6_189376793_bgbmin.cif
# energy = 0.276605
#FD = 3.08 T-atoms/1000 Angstroms^3

_cell_length_a           39.2829
_cell_length_b           39.2829
_cell_length_c           32.1079
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44274 0.47297 0.03434
O O_11_1 0.44234 0.44234 0.00000
O O_11_2 0.48607 0.51393 0.03174
O O_12_1 0.40553 0.48220 0.02204
O O_13_1 0.43515 0.45256 0.08356
Si Si2 0.41040 0.51671 0.05363
O O_22_1 0.43868 0.56132 0.03654
O O_23_1 0.43134 0.50772 0.08509
O O_24_1 0.37567 0.51167 0.08515
Si Si3 0.44002 0.48666 0.11653
O O_33_1 0.48468 0.51532 0.13373
O O_34_1 0.40489 0.48251 0.14754
Si Si4 0.39570 0.51977 0.13417
O O_44_1 0.43683 0.56317 0.13632
O O_45_1 0.36393 0.52023 0.16687
Si Si5 0.37056 0.54824 0.20706
O O_55_1 0.36707 0.52473 0.25000
O O_55_2 0.41401 0.58599 0.20459
O O_56_1 0.33886 0.56390 0.20920
Si Si6 0.33393 0.58576 0.25000
O O_66_1 0.36808 0.63192 0.25000
O O_66_2 0.29088 0.58176 0.25000

_iza_sc_Energy_eV_TO2 = 0.276605

_iza_sc_FrameworkDensity = 3.076264

_iza_sc_avgTD10 = 133.273

loop_
_iza_sc_CoordinationSequence
1 4 6 5 5 7 11 17 22 27 28 25 27 29 31 41 
1 4 5 6 7 9 13 16 22 23 24 30 27 29 39 48 
1 4 5 6 7 9 13 16 22 23 24 30 27 29 39 48 
1 4 6 6 10 13 14 18 17 19 25 26 32 37 46 64 
1 4 7 10 12 15 18 15 15 19 21 27 36 49 62 69 
1 4 8 13 16 16 16 16 16 16 18 28 42 58 74 80

loop_
_iza_sc_VertexSymbols
3.4.4.0.4.0
3.4.3.4.4.0
3.4.3.4.4.0
3.4.4.0.4.0
3.4.4.0.4.0
3.6.4.0.4.0

#MMJT_TO_anneal_parms 55 39.282923317 32.107914985 0.442739665 0.472973578 0.034341100 0.410400225 0.516710303 0.053626217 0.440024498 0.486663406 0.116532016 0.395703771 0.519774079 0.134172680 0.370558578 0.548244424 0.207055020 0.333927685 0.585762545 0.442339033 0.513933112 0.031736723 0.405533425 0.482200855 0.022035408 0.435145866 0.452563751 0.083558337 0.561316699 0.036542136 0.431338614 0.507722711 0.085089420 0.375674812 0.511672208 0.085147687 0.515318885 0.133727242 0.404889986 0.482510931 0.147544252 0.563170828 0.136320687 0.363934190 0.520232208 0.166873181 0.367073700 0.524727759 0.585985757 0.204585049 0.338855603 0.563897142 0.209204627 0.631918386 0.581764846 0.276605189
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 15 5
# 5 16 5