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194_6_100860940 Dupes Run TOTOPOL

Structure Data

Name

194_6_100860940

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

20.557

UC volume (Å³)

7005.019

avg. TD₁₀

858

Lattice Parameters

25.210

12.727

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 39 55 80 115 151 189 240 302 365 424 488 566
VS T1	4.4.7.8.7_{5}.8
CS T2	1 4 10 22 35 47 74 111 140 179 230 272 317 384 466 538
VS T2	4.6_{2}.4.8_{2}.6.6_{2}
CS T3	1 4 9 18 31 49 77 109 137 177 225 261 310 385 461 527
VS T3	4.4.4.6_{2}.6.6_{2}
CS T4	1 4 9 18 34 59 86 111 145 189 236 286 344 415 491 561
VS T4	4.4.4.8_{2}.6.8
CS T5	1 4 10 20 32 50 70 96 139 181 219 266 326 392 460 532
VS T5	4.6.4.8_{2}.7_{4}.8_{2}
CS T6	1 4 10 19 30 49 71 96 141 187 220 262 314 372 441 524
VS T6	4.6.4.6.7_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.44	8.05	1.75

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100860940_bgbmin.cif
# energy = 0.259720
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           25.2103
_cell_length_b           25.2103
_cell_length_c           12.7269
_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 0.47821 0.40375 0.03261
O O_11_1 0.43522 0.43522 0.00000
O O_11_2 0.54125 0.45875 0.08104
O O_12_1 0.44069 0.35847 0.12952
O O_13_1 0.49954 0.36663 -0.05480
Si Si2 0.39592 0.28553 0.13640
O O_22_1 0.40265 0.25866 0.25000
O O_24_1 0.32742 0.26325 0.10961
O O_25_1 0.40831 0.25689 0.03538
Si Si3 0.31126 0.49872 0.13213
O O_33_1 0.33685 0.52887 0.25000
O O_33_2 0.25883 0.51767 0.08711
O O_35_1 0.27270 0.42965 0.15297
Si Si4 0.27100 0.19409 0.08952
O O_44_1 0.28296 0.14148 0.14054
O O_46_1 0.22182 0.20084 0.14875
O O_46_2 0.24589 0.17505 -0.03097
Si Si5 0.24345 0.37574 0.07979
O O_55_1 0.17155 0.34310 0.10410
O O_56_1 0.27076 0.32850 0.10860
Si Si6 0.21273 0.25978 0.13828
O O_66_1 0.18218 0.26346 0.25000

_iza_sc_Energy_eV_TO2 = 0.259720

_iza_sc_FrameworkDensity = 20.556621

_iza_sc_avgTD10 = 856.500

loop_
_iza_sc_CoordinationSequence
1 4 10 23 39 55 80 115 151 189 240 302 365 424 488 566 
1 4 10 20 32 50 70 96 139 181 219 266 326 392 460 532 
1 4 9 18 34 59 86 111 145 189 236 286 344 415 491 561 
1 4 10 22 35 47 74 111 140 179 230 272 317 384 466 538 
1 4 9 18 31 49 77 109 137 177 225 261 310 385 461 527 
1 4 10 19 30 49 71 96 141 187 220 262 314 372 441 524

loop_
_iza_sc_VertexSymbols
4.4.7.8.7_{5}.8
4.6.4.8_{2}.7_{4}.8_{2}
4.4.4.8_{2}.6.8
4.6_{2}.4.8_{2}.6.6_{2}
4.4.4.6_{2}.6.6_{2}
4.6.4.6.7_{2}.8_{2}

#MMJT_TO_anneal_parms 59 25.210346541 12.726896168 0.478205749 0.403750301 0.032609302 0.395918118 0.285534311 0.136396832 0.311257733 0.498721031 0.132131982 0.270995150 0.194090113 0.089522007 0.243450999 0.375737115 0.079793592 0.212730836 0.259784168 0.138275146 0.435216405 0.458754430 0.081038809 0.440687197 0.358472721 0.129518140 0.499538853 0.366625201 -0.054797670 0.402648978 0.258659883 0.327415662 0.263254849 0.109613971 0.408313942 0.256889879 0.035384244 0.336845907 0.528872552 0.517668015 0.087114922 0.272700049 0.429648423 0.152966400 0.141480186 0.140541118 0.221822178 0.200844385 0.148749794 0.245887641 0.175050673 -0.030972463 0.343101717 0.104095729 0.270763030 0.328498791 0.108602313 0.182180044 0.263460896 0.259720405
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 35 4
# 4 0 5
# 5 26 5