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194_6_100361784 Dupes Run TOTOPOL

Structure Data

Name

194_6_100361784

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

14.020

UC volume (Å³)

10270.661

avg. TD₁₀

500

Lattice Parameters

28.390

14.714

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 42 50 54 64 87 120 155 184 202 216 244
VS T1	4.4.4.6.6.10
CS T2	1 4 8 14 25 40 56 72 87 100 116 142 176 213 249 278
VS T2	4.4.4.4.6_{2}.10
CS T3	1 4 8 14 24 36 50 67 82 96 117 143 172 208 243 267
VS T3	4.4.4.6_{2}.4.10
CS T4	1 4 10 18 26 37 50 64 85 107 118 129 158 197 236 281
VS T4	4.6.4.8_{2}.8_{2}.8_{2}
CS T5	1 4 9 16 24 32 41 54 72 92 113 137 162 184 208 244
VS T5	4.4.4.6.6.6
CS T6	1 4 10 20 30 37 47 64 82 99 122 147 166 192 235 281
VS T6	4.6.4.8_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
19.66	19.01	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100361784_bgbmin.cif
# energy = 0.240029
#FD = 14.02 T-atoms/1000 Angstroms^3

_cell_length_a           28.3903
_cell_length_b           28.3903
_cell_length_c           14.7139
_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 0.42330 0.48901 0.00002
O O_11_1 0.45669 0.45669 0.00000
O O_11_2 0.45330 0.54670 -0.04528
O O_12_1 0.40082 0.49951 0.09690
O O_13_1 0.38482 0.45632 -0.08157
Si Si2 0.35725 0.44828 0.14566
O O_22_1 0.34299 0.45952 0.25000
O O_23_1 0.39031 0.41516 0.15245
O O_24_1 0.30571 0.42722 0.06887
Si Si3 0.45455 0.42671 0.15769
O O_33_1 0.46070 0.40150 0.25000
O O_33_2 0.50656 0.49344 0.15543
Si Si4 0.28779 0.47117 0.02059
O O_44_1 0.22164 0.44328 0.00754
O O_45_1 0.30476 0.51618 0.09443
O O_46_1 0.50273 0.31925 0.07411
Si Si5 0.33556 0.57019 0.14798
O O_55_1 0.34622 0.55739 0.25000
O O_55_2 0.39233 0.60767 0.09755
O O_55_3 0.30013 0.60026 0.14941
Si Si6 0.55435 0.33256 0.14262
O O_66_1 0.53738 0.33199 0.25000
O O_66_2 0.60777 0.39223 0.11932
O O_66_3 0.57029 0.28515 0.12878

_iza_sc_Energy_eV_TO2 = 0.240029

_iza_sc_FrameworkDensity = 14.020447

_iza_sc_avgTD10 = 498.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 36 50 67 82 96 117 143 172 208 243 267 
1 4 10 18 26 37 50 64 85 107 118 129 158 197 236 281 
1 4 8 14 25 40 56 72 87 100 116 142 176 213 249 278 
1 4 10 20 30 37 47 64 82 99 122 147 166 192 235 281 
1 4 9 16 24 32 41 54 72 92 113 137 162 184 208 244 
1 4 9 17 29 42 50 54 64 87 120 155 184 202 216 244

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.10
4.6.4.8_{2}.8_{2}.8_{2}
4.4.4.4.6_{2}.10
4.6.4.8_{2}.6.8_{2}
4.4.4.6.6.6
4.4.4.6.6.10

#MMJT_TO_anneal_parms 61 28.390334942 14.713939656 0.423298245 0.489005573 0.000015363 0.357247945 0.448281353 0.145663122 0.454547428 0.426706368 0.157694352 0.287786317 0.471168004 0.020587895 0.335559867 0.570186310 0.147980002 0.554347926 0.332561599 0.142621468 0.456693326 0.546701461 -0.045282360 0.400818179 0.499511996 0.096901163 0.384823041 0.456316982 -0.081573554 0.342991281 0.459520714 0.390305634 0.415155402 0.152451117 0.305710421 0.427219568 0.068870003 0.460703017 0.401498534 0.493442289 0.155430355 0.443281421 0.007540914 0.304761235 0.516179003 0.094428025 0.502726758 0.319253416 0.074114430 0.346223036 0.557393930 0.607674764 0.097550724 0.600256584 0.149411908 0.537384204 0.331994271 0.392225583 0.119317992 0.285145628 0.128783241 0.240028656
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5