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194_5_6600774 Dupes Run TOTOPOL

Structure Data

Name

194_5_6600774

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.956

UC volume (Å³)

2644.709

avg. TD₁₀

1148

Lattice Parameters

11.603

22.684

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 26 52 84 122 163 218 290 369 467 565 642 728 841
VS T1	3.8_{4}.6.8_{2}.6.8_{2}
CS T2	1 4 8 14 26 45 71 110 161 231 284 341 410 507 622 737
VS T2	4.4.4.4.6.6
CS T3	1 4 12 22 40 66 106 158 203 269 341 408 484 597 728 828
VS T3	6.6_{2}.6.6_{2}.8_{2}.9_{2}
CS T4	1 4 10 24 40 62 108 170 242 300 346 400 508 638 744 848
VS T4	3.6_{2}.6.6.6.6
CS T5	1 4 10 20 34 55 85 125 182 242 311 382 461 547 648 776
VS T5	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.01	0.98	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_6600774_bgbmin.cif
# energy = 0.225918
#FD = 24.96 T-atoms/1000 Angstroms^3

_cell_length_a           11.6027
_cell_length_b           11.6027
_cell_length_c           22.6845
_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 0.25669 0.26177 0.12222
O O_11_1 0.14249 0.28498 0.08930
O O_11_2 0.20656 0.10328 0.12512
O O_13_1 0.27389 0.32115 0.18893
O O_14_1 0.41085 0.34294 0.09307
Si Si2 0.57994 0.42006 0.25000
O O_22_1 0.52657 0.26329 0.25000
O O_24_1 0.53315 0.46685 0.19139
Si Si3 0.22734 0.23781 0.25000
O O_33_1 0.07104 0.14208 0.25000
O O_33_2 0.28031 0.14016 0.25000
Si Si4 0.51042 0.48958 0.12130
O O_45_1 0.43089 0.56911 0.10522
Si Si5 0.42047 0.57953 0.03081
O O_55_1 0.25753 0.51506 0.01493
O O_55_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.225918

_iza_sc_FrameworkDensity = 24.955565

_iza_sc_avgTD10 = 1146.818

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 55 85 125 182 242 311 382 461 547 648 776 
1 4 10 24 40 62 108 170 242 300 346 400 508 638 744 848 
1 4 8 14 26 45 71 110 161 231 284 341 410 507 622 737 
1 4 12 22 40 66 106 158 203 269 341 408 484 597 728 828 
1 4 10 26 52 84 122 163 218 290 369 467 565 642 728 841

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
3.6_{2}.6.6.6.6
4.4.4.4.6.6
6.6_{2}.6.6_{2}.8_{2}.9_{2}
3.8_{4}.6.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 31 11.602685768 22.684480044 0.256693657 0.261767447 0.122224331 0.420059258 0.227336078 0.237813088 0.489576430 0.121300122 0.579530780 0.030811944 0.284982859 0.089300567 0.103279790 0.125124512 0.273892917 0.321149842 0.188934414 0.410846823 0.342938933 0.093070071 0.263286852 0.466845132 0.191391784 0.142082657 0.140156804 0.569112133 0.105221175 0.515055600 0.014933946 0.225918037
# Graph Descriptor
# 194
# 5
# 0 5 10 14 14 
# 11
# 0 35 0
# 0 37 0
# 0 0 2
# 0 0 3
# 1 2 1
# 1 0 3
# 2 16 2
# 2 18 2
# 3 0 4
# 4 3 4
# 4 7 4