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194_6_94629918 Dupes Run TOTOPOL

Structure Data

Name

194_6_94629918

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

16.979

UC volume (Å³)

8481.178

avg. TD₁₀

714

Lattice Parameters

23.708

17.424

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410
VS T1	3.8.4.5.4.5
CS T2	1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426
VS T2	4.5.5.8.5.12_{2}

Topological Spheres data

D_i	D_f	D_sf
9.71	7.08	1.74

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_94629918_bgbmin.cif
# energy = 0.158606
#FD = 16.98 T-atoms/1000 Angstroms^3

_cell_length_a           23.7076
_cell_length_b           23.7076
_cell_length_c           17.4241
_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 0.40503 0.47153 0.03080
O O_11_1 0.40930 0.40930 0.00000
O O_11_2 0.46029 0.53971 -0.00767
O O_12_1 0.41739 0.47197 0.11744
O O_13_1 0.33259 0.46140 0.02519
Si Si2 0.37808 0.40847 0.16705
O O_22_1 0.38698 0.43733 0.25000
O O_24_1 0.40972 0.36201 0.16113
O O_25_1 0.30042 0.36827 0.14826
Si Si3 0.26355 0.40091 0.00000
O O_33_1 0.19920 0.39839 0.03884
O O_34_1 0.40662 0.26092 0.09415
O O_36_1 0.33206 0.26193 0.00329
Si Si4 0.37450 0.28342 0.16411
O O_44_1 0.38704 0.26280 0.25000
O O_45_1 0.29439 0.25433 0.15276
Si Si5 0.24996 0.29074 0.16136
O O_55_1 0.22147 0.27970 0.25000
O O_56_1 0.26607 0.19148 -0.09494
Si Si6 0.26372 0.19472 0.00000
O O_66_1 0.19771 0.19771 0.00000
O O_66_2 0.26123 0.13062 0.03861

_iza_sc_Energy_eV_TO2 = 0.158606

_iza_sc_FrameworkDensity = 16.978785

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.12_{2}
3.8.4.5.4.5
4.5.5.8.5.12_{2}
3.8.4.5.4.5
3.8.4.5.4.5
4.5.5.8.5.12_{2}

#MMJT_TO_anneal_parms 58 23.707593036 17.424099107 0.405033808 0.471531428 0.030803434 0.378078651 0.408468595 0.167047869 0.263551017 0.400905499 0.000000087 0.374496447 0.283419373 0.164107425 0.249963665 0.290736805 0.161363545 0.263724310 0.194721129 0.000000009 0.409298471 0.539708907 -0.007669419 0.417388322 0.471966198 0.117442669 0.332590199 0.461395325 0.025187569 0.386977177 0.437327444 0.409717816 0.362007462 0.161126122 0.300415428 0.368273270 0.148255485 0.398391709 0.038842840 0.406622957 0.260921736 0.094147003 0.332056867 0.261932849 0.003287747 0.387044343 0.262803218 0.294393458 0.254330689 0.152762559 0.221465004 0.279699412 0.266073739 0.191475869 -0.094943944 0.197706180 0.130615305 0.038606628 0.158605990
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 7 3
# 2 7 5
# 3 26 3
# 3 0 4
# 4 26 4
# 4 7 5
# 5 7 5
# 5 37 5