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194_6_100835345 Dupes Run TOTOPOL

Structure Data

Name

194_6_100835345

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

11.640

UC volume (Å³)

12371.253

avg. TD₁₀

478

Lattice Parameters

34.999

11.662

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 28 37 49 64 78 90 107 133 163 191 215 235
VS T1	4.6.4.8.6.8
CS T2	1 4 9 17 29 42 51 59 74 94 111 127 150 178 203 226
VS T2	4.4.4.8_{3}.6.0
CS T3	1 4 9 16 26 40 54 64 75 94 116 129 137 158 193 224
VS T3	4.4.4.8_{3}.6.0
CS T4	1 4 8 13 22 34 43 51 67 90 107 114 127 156 187 210
VS T4	4.4.4.4.6.8
CS T5	1 4 9 16 22 28 43 65 82 90 99 119 141 154 170 206
VS T5	4.4.4.8.6.8
CS T6	1 4 8 14 25 39 51 61 75 95 114 129 147 173 203 231
VS T6	4.4.4.4.6.8

Topological Spheres data

D_i	D_f	D_sf
25.18	25.03	2.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100835345_bgbmin.cif
# energy = 0.270886
#FD = 11.64 T-atoms/1000 Angstroms^3

_cell_length_a           34.9988
_cell_length_b           34.9988
_cell_length_c           11.6621
_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 0.48041 0.43178 0.02270
O O_11_1 0.43822 0.43822 0.00000
O O_11_2 0.52345 0.47655 0.07778
O O_12_1 0.46644 0.38266 0.09270
O O_13_1 0.49351 0.42830 -0.10742
Si Si2 0.46547 0.33289 0.11837
O O_22_1 0.44410 0.31369 0.25000
O O_24_1 0.51463 0.34274 0.12768
O O_25_1 0.44861 0.29762 0.00409
Si Si3 0.40561 0.52275 0.12325
O O_33_1 0.39857 0.53082 0.25000
O O_33_2 0.43157 0.56843 0.05393
O O_35_1 0.36026 0.49557 0.08703
Si Si4 0.56421 0.35449 0.13479
O O_44_1 0.57215 0.33563 0.25000
O O_44_2 0.59326 0.40674 0.13276
O O_46_1 0.33315 0.58006 -0.03849
Si Si5 0.31323 0.47868 0.11812
O O_55_1 0.30286 0.45532 0.25000
O O_56_1 0.31224 0.52590 0.12567
Si Si6 0.33264 0.57958 0.09695
O O_66_1 0.38411 0.61589 0.13728
O O_66_2 0.29732 0.59465 0.13605

_iza_sc_Energy_eV_TO2 = 0.270886

_iza_sc_FrameworkDensity = 11.639862

_iza_sc_avgTD10 = 477.167

loop_
_iza_sc_CoordinationSequence
1 4 9 16 22 28 43 65 82 90 99 119 141 154 170 206 
1 4 9 16 26 40 54 64 75 94 116 129 137 158 193 224 
1 4 8 13 22 34 43 51 67 90 107 114 127 156 187 210 
1 4 8 14 25 39 51 61 75 95 114 129 147 173 203 231 
1 4 9 17 29 42 51 59 74 94 111 127 150 178 203 226 
1 4 10 19 28 37 49 64 78 90 107 133 163 191 215 235

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8_{3}.6.0
4.4.4.4.6.8
4.4.4.4.6.8
4.4.4.8_{3}.6.0
4.6.4.8.6.8

#MMJT_TO_anneal_parms 60 34.998798728 11.662127000 0.480408781 0.431775011 0.022702834 0.465474633 0.332885126 0.118370963 0.405606235 0.522747697 0.123254473 0.564208909 0.354489974 0.134786185 0.313227067 0.478680234 0.118123260 0.332638694 0.579575416 0.096950176 0.438223945 0.476550761 0.077777723 0.466436503 0.382657913 0.092697124 0.493512590 0.428295670 -0.107416671 0.444098540 0.313687091 0.514626397 0.342735146 0.127681519 0.448614249 0.297621343 0.004090864 0.398566621 0.530822537 0.568427030 0.053932462 0.360262007 0.495573390 0.087034604 0.572147234 0.335628230 0.406735046 0.132764217 0.333149867 0.580059286 -0.038493519 0.302855266 0.455322438 0.312236219 0.525896729 0.125673045 0.615888827 0.137284604 0.594646710 0.136048013 0.270886128
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 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 34 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 7 5
# 4 26 4
# 4 0 5
# 5 34 5
# 5 35 5