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194_6_109645530 Dupes Run TOTOPOL

Structure Data

Name

194_6_109645530

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.283

UC volume (Å³)

6766.044

avg. TD₁₀

840

Lattice Parameters

21.865

16.342

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 44 61 81 107 145 200 264 327 395 470 544
VS T1	4.6_{2}.4.8_{4}.6.8_{3}
CS T2	1 4 10 21 39 65 96 131 172 217 264 315 375 446 525 609
VS T2	4.6_{2}.4.8.6.8
CS T3	1 4 10 20 32 43 53 69 99 143 198 265 342 417 484 550
VS T3	4.6_{2}.4.8_{3}.6.6
CS T4	1 4 9 17 31 52 75 101 139 189 239 285 343 417 492 569
VS T4	4.4.4.6_{3}.6_{3}.8
CS T5	1 4 10 20 34 57 87 121 160 201 251 310 375 443 516 594
VS T5	4.6.4.8_{2}.6.8_{2}
CS T6	1 4 10 20 34 51 70 96 135 182 232 290 357 427 496 568
VS T6	4.6_{3}.4.8_{2}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.71	2.54	2.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109645530_bgbmin.cif
# energy = 0.239983
#FD = 21.28 T-atoms/1000 Angstroms^3

_cell_length_a           21.8650
_cell_length_b           21.8650
_cell_length_c           16.3420
_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 0.13623 0.13506 0.10071
O O_11_1 0.13285 0.13285 0.00000
O O_11_2 0.07729 0.15458 0.13295
O O_11_3 0.11242 0.05621 0.13262
O O_12_1 0.21789 0.19164 0.14249
Si Si2 0.22678 0.26805 0.16743
O O_22_1 0.18547 0.25852 0.25000
O O_23_1 0.19787 0.28623 0.09816
O O_24_1 0.29736 0.34285 0.16916
Si Si3 0.20533 0.28809 0.00674
O O_33_1 0.24814 0.24814 0.00000
O O_33_2 0.12651 0.25303 -0.03268
O O_35_1 0.36656 0.25571 0.02584
Si Si4 0.28384 0.41468 0.16336
O O_44_1 0.31528 0.45751 0.25000
O O_44_2 0.19975 0.39949 0.15574
O O_45_1 0.33165 0.45846 0.08260
Si Si5 0.42478 0.33660 0.00636
O O_55_1 0.38714 0.38714 0.00000
O O_56_1 0.48227 0.35878 0.08461
Si Si6 0.52329 0.33499 0.15581
O O_66_1 0.49671 0.33666 0.25000
O O_66_2 0.60761 0.39239 0.15107
O O_66_3 0.51140 0.25570 0.13683

_iza_sc_Energy_eV_TO2 = 0.239983

_iza_sc_FrameworkDensity = 21.282727

_iza_sc_avgTD10 = 838.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 43 53 69 99 143 198 265 342 417 484 550 
1 4 10 19 30 44 61 81 107 145 200 264 327 395 470 544 
1 4 10 20 34 51 70 96 135 182 232 290 357 427 496 568 
1 4 9 17 31 52 75 101 139 189 239 285 343 417 492 569 
1 4 10 20 34 57 87 121 160 201 251 310 375 443 516 594 
1 4 10 21 39 65 96 131 172 217 264 315 375 446 525 609

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6.6
4.6_{2}.4.8_{4}.6.8_{3}
4.6_{3}.4.8_{2}.6.6_{3}
4.4.4.6_{3}.6_{3}.8
4.6.4.8_{2}.6.8_{2}
4.6_{2}.4.8.6.8

#MMJT_TO_anneal_parms 59 21.864989262 16.342031379 0.136234118 0.135063509 0.100714140 0.226778104 0.268052865 0.167428607 0.205326909 0.288086166 0.006741025 0.283843406 0.414681697 0.163357796 0.424784818 0.336598382 0.006355759 0.523287749 0.334994754 0.155813461 0.132850286 0.154583709 0.132950306 0.056209175 0.132621138 0.217890634 0.191640446 0.142485263 0.185467643 0.258519323 0.197873757 0.286230106 0.098162582 0.297362799 0.342848058 0.169155097 0.248136431 0.253029444 -0.032678109 0.366562048 0.255706861 0.025840447 0.315278424 0.457508931 0.399490967 0.155735528 0.331653770 0.458464331 0.082599575 0.387136153 0.482271820 0.358781019 0.084614343 0.496707726 0.336663797 0.392391468 0.151069706 0.255699958 0.136828483 0.239982518
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5