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194_6_100641637 Dupes Run TOTOPOL

Structure Data

Name

194_6_100641637

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

19.855

UC volume (Å³)

7252.526

avg. TD₁₀

956

Lattice Parameters

20.576

19.780

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 54 80 122 182 244 290 325 372 446 542 650
VS T1	4.6.4.8_{2}.5.6
CS T2	1 4 9 15 23 39 65 99 139 189 250 309 360 413 483 574
VS T2	4.4.4.6.5.6
CS T3	1 4 11 20 34 54 76 111 161 219 274 326 380 445 537 643
VS T3	4.5_{2}.5.6.5.6
CS T4	1 4 11 22 42 69 94 120 154 203 265 339 420 502 584 654
VS T4	4.5.5.8.5.8
CS T5	1 4 12 24 38 55 84 127 169 217 273 334 404 476 552 641
VS T5	5.8.5_{2}.8_{3}.8.8_{2}
CS T6	1 4 10 17 29 53 79 107 143 198 262 320 381 453 530 616
VS T6	4.5.4.5_{2}.12.0

Topological Spheres data

D_i	D_f	D_sf
7.50	5.40	3.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100641637_bgbmin.cif
# energy = 0.281598
#FD = 19.86 T-atoms/1000 Angstroms^3

_cell_length_a           20.5763
_cell_length_b           20.5763
_cell_length_c           19.7799
_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 0.44336 0.41288 0.07311
O O_11_1 0.43907 0.43907 0.00000
O O_11_2 0.53362 0.46638 0.09390
O O_12_1 0.38401 0.40987 0.13076
O O_13_1 0.32639 0.40414 -0.05193
Si Si2 0.35066 0.32702 0.17196
O O_22_1 0.32948 0.33664 0.25000
O O_24_1 0.26736 0.25631 0.13113
O O_25_1 0.42698 0.31250 0.17759
Si Si3 0.26342 0.39464 0.00000
O O_33_1 0.19385 0.38770 -0.04236
O O_34_1 0.23723 0.32650 0.04501
O O_36_1 0.29685 0.46402 0.04578
Si Si4 0.20033 0.24589 0.06946
O O_44_1 0.19894 0.19894 0.00000
O O_44_2 0.11284 0.22568 0.09396
Si Si5 0.51734 0.33220 0.15645
O O_55_1 0.58604 0.41396 0.18438
O O_55_2 0.52899 0.26449 0.18485
O O_56_1 0.33147 0.53065 -0.07588
Si Si6 0.33437 0.53937 0.00578
O O_66_1 0.41856 0.58144 0.03156
O O_66_2 0.29124 0.58248 0.02816

_iza_sc_Energy_eV_TO2 = 0.281598

_iza_sc_FrameworkDensity = 19.855019

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 34 54 76 111 161 219 274 326 380 445 537 643 
1 4 12 24 38 55 84 127 169 217 273 334 404 476 552 641 
1 4 10 17 29 53 79 107 143 198 262 320 381 453 530 616 
1 4 11 22 42 69 94 120 154 203 265 339 420 502 584 654 
1 4 10 20 35 54 80 122 182 244 290 325 372 446 542 650 
1 4 9 15 23 39 65 99 139 189 250 309 360 413 483 574

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6.5.6
5.8.5_{2}.8_{3}.8.8_{2}
4.5.4.5_{2}.12.0
4.5.5.8.5.8
4.6.4.8_{2}.5.6
4.4.4.6.5.6

#MMJT_TO_anneal_parms 59 20.576348466 19.779938756 0.443356042 0.412882464 0.073111197 0.350663712 0.327022324 0.171955098 0.263417979 0.394635486 0.000001209 0.200328388 0.245887918 0.069459404 0.517344280 0.332204586 0.156449891 0.334368762 0.539369007 0.005781215 0.439074392 0.466383583 0.093898028 0.384007347 0.409865147 0.130756141 0.326394292 0.404143245 -0.051931644 0.329484838 0.336639612 0.267356491 0.256311086 0.131133626 0.426979668 0.312497851 0.177592847 0.387701513 -0.042360110 0.237226166 0.326499161 0.045012011 0.296845927 0.464020745 0.045776004 0.198940116 0.225678015 0.093963114 0.413964962 0.184382559 0.264494487 0.184846290 0.331468864 0.530651010 -0.075879881 0.581442014 0.031563229 0.582478127 0.028156351 0.281597595
# 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 0 4
# 2 35 2
# 2 0 3
# 2 0 5
# 3 7 3
# 3 35 3
# 4 34 4
# 4 37 4
# 4 7 5
# 5 34 5
# 5 35 5