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194_6_100564782 Dupes Run TOTOPOL

Structure Data

Name

194_6_100564782

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.926

UC volume (Å³)

7226.783

avg. TD₁₀

701

Lattice Parameters

24.786

13.583

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 27 41 62 91 124 152 186 231 272 322 389 445
VS T1	4.5.4.12.6.8
CS T2	1 4 9 17 30 47 66 91 120 146 181 229 269 310 372 435
VS T2	4.4.4.5.12.16_{5}
CS T3	1 4 8 14 24 37 56 84 118 156 196 238 285 336 389 445
VS T3	4.4.4.6.4.12
CS T4	1 4 10 19 29 43 65 90 117 153 190 223 271 325 370 439
VS T4	4.5.4.12.5.8
CS T5	1 4 9 16 25 40 62 84 109 144 180 215 261 310 356 415
VS T5	4.5.4.6.4.12_{2}
CS T6	1 4 8 12 18 31 53 81 114 155 203 250 292 335 386 445
VS T6	4.4.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
9.25	3.49	1.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100564782_bgbmin.cif
# energy = 0.242356
#FD = 19.93 T-atoms/1000 Angstroms^3

_cell_length_a           24.7858
_cell_length_b           24.7858
_cell_length_c           13.5834
_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 0.47425 0.41166 0.05304
O O_11_1 0.45037 0.45037 0.00000
O O_11_2 0.53440 0.46560 0.12040
O O_12_1 0.40115 0.35662 0.10121
O O_13_1 0.50150 0.38984 -0.03858
Si Si2 0.32533 0.34295 0.13247
O O_22_1 0.32362 0.34380 0.25000
O O_24_1 0.30717 0.39252 0.09184
O O_25_1 0.26019 0.28004 0.09586
Si Si3 0.37330 0.52039 0.14580
O O_33_1 0.39220 0.49802 0.25000
O O_33_2 0.40478 0.59522 0.14779
O O_34_1 0.30050 0.49120 0.14693
Si Si4 0.26264 0.41677 0.14012
O O_44_1 0.24596 0.38879 0.25000
O O_44_2 0.19908 0.39817 0.07878
Si Si5 0.18367 0.24838 0.13148
O O_55_1 0.18203 0.24437 0.25000
O O_55_2 0.13932 0.27865 0.09751
O O_56_1 0.14947 0.17973 0.08855
Si Si6 0.11261 0.11150 0.13235
O O_66_1 0.11947 0.11521 0.25000
O O_66_2 0.03993 0.07986 0.10291
O O_66_3 0.14138 0.07069 0.08920

_iza_sc_Energy_eV_TO2 = 0.242356

_iza_sc_FrameworkDensity = 19.925866

_iza_sc_avgTD10 = 700.167

loop_
_iza_sc_CoordinationSequence
1 4 10 19 29 43 65 90 117 153 190 223 271 325 370 439 
1 4 10 18 27 41 62 91 124 152 186 231 272 322 389 445 
1 4 9 17 30 47 66 91 120 146 181 229 269 310 372 435 
1 4 9 16 25 40 62 84 109 144 180 215 261 310 356 415 
1 4 8 14 24 37 56 84 118 156 196 238 285 336 389 445 
1 4 8 12 18 31 53 81 114 155 203 250 292 335 386 445

loop_
_iza_sc_VertexSymbols
4.5.4.12.5.8
4.5.4.12.6.8
4.4.4.5.12.16_{5}
4.5.4.6.4.12_{2}
4.4.4.6.4.12
4.4.4.6.4.12

#MMJT_TO_anneal_parms 61 24.785762617 13.583449643 0.474251090 0.411664774 0.053041055 0.325330666 0.342945204 0.132473511 0.373301478 0.520391364 0.145798239 0.262638897 0.416774290 0.140119695 0.183666184 0.248382268 0.131482260 0.112613173 0.111504932 0.132348882 0.450368945 0.465601536 0.120395198 0.401148295 0.356619161 0.101207814 0.501503578 0.389838111 -0.038583514 0.323620853 0.343802335 0.307168936 0.392519067 0.091842969 0.260188579 0.280039220 0.095859731 0.392196762 0.498021315 0.595216402 0.147793404 0.300502773 0.491195856 0.146931045 0.245958319 0.388789438 0.398165822 0.078778560 0.182031560 0.244365386 0.278645633 0.097510989 0.149470454 0.179729518 0.088550853 0.119465495 0.115212282 0.079855408 0.102909778 0.070689125 0.089198413 0.242355691
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# 0 0 1
# 0 7 2
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# 1 0 3
# 1 0 4
# 2 26 2
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# 2 0 3
# 3 26 3
# 3 35 3
# 4 26 4
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# 5 37 5