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194_6_109758416 Dupes Run TOTOPOL

Structure Data

Name

194_6_109758416

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

23.565

UC volume (Å³)

6110.705

avg. TD₁₀

963

Lattice Parameters

20.275

17.164

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 59 89 125 165 209 258 312 370 437 515 595
VS T1	4.6.4.8_{2}.6.6
CS T2	1 4 11 25 44 65 90 123 164 208 255 309 371 442 515 585
VS T2	4.6_{2}.6.6.8.8_{2}
CS T3	1 4 9 18 33 53 78 111 152 197 249 310 373 438 505 573
VS T3	4.6.4.6.4.8
CS T4	1 4 10 22 42 68 96 128 169 215 261 314 386 473 555 625
VS T4	4.6.4.8_{4}.6.6
CS T5	1 4 9 17 29 48 78 117 160 203 245 293 356 432 513 594
VS T5	4.4.4.6_{2}.8.8_{2}
CS T6	1 4 11 24 40 61 91 123 155 200 263 327 382 439 509 593
VS T6	4.6_{2}.6.8_{3}.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.07	2.34	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109758416_bgbmin.cif
# energy = 0.239682
#FD = 23.57 T-atoms/1000 Angstroms^3

_cell_length_a           20.2753
_cell_length_b           20.2753
_cell_length_c           17.1643
_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 0.15312 0.15348 0.09549
O O_11_1 0.15705 0.15705 0.00000
O O_11_2 0.06935 0.13869 0.12152
O O_11_3 0.16230 0.08115 0.12347
O O_12_1 0.22072 0.23515 0.13880
Si Si2 0.31356 0.27080 0.15775
O O_22_1 0.32890 0.25712 0.25000
O O_23_1 0.37329 0.35648 0.12676
O O_24_1 0.23194 0.33920 -0.09346
Si Si3 0.42150 0.43602 0.16613
O O_33_1 0.44715 0.42193 0.25000
O O_33_2 0.49629 0.50371 0.11930
O O_35_1 0.35643 0.45360 0.17412
Si Si4 0.24708 0.34247 0.00000
O O_44_1 0.28313 0.28313 0.00000
O O_44_2 0.16047 0.32094 0.03704
O O_46_1 0.31417 0.43175 0.00710
Si Si5 0.30954 0.49314 0.17107
O O_55_1 0.33303 0.54341 0.25000
O O_55_2 0.21774 0.43548 0.16998
O O_56_1 0.33373 0.54010 0.09099
Si Si6 0.51986 0.33274 0.00000
O O_66_1 0.58218 0.41782 0.03531
O O_66_2 0.52490 0.26245 0.04166

_iza_sc_Energy_eV_TO2 = 0.239682

_iza_sc_FrameworkDensity = 23.565137

_iza_sc_avgTD10 = 962.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 68 96 128 169 215 261 314 386 473 555 625 
1 4 11 24 40 61 91 123 155 200 263 327 382 439 509 593 
1 4 9 18 33 53 78 111 152 197 249 310 373 438 505 573 
1 4 11 25 44 65 90 123 164 208 255 309 371 442 515 585 
1 4 9 17 29 48 78 117 160 203 245 293 356 432 513 594 
1 4 10 21 37 59 89 125 165 209 258 312 370 437 515 595

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6
4.6_{2}.6.8_{3}.8.8_{2}
4.6.4.6.4.8
4.6_{2}.6.6.8.8_{2}
4.4.4.6_{2}.8.8_{2}
4.6.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 20.275344777 17.164272109 0.153122060 0.153484022 0.095489665 0.313558446 0.270796938 0.157747432 0.421503584 0.436018641 0.166133862 0.247080290 0.342467060 0.000000042 0.309540448 0.493144740 0.171069856 0.519864775 0.332743925 0.000000317 0.157050306 0.138691022 0.121520137 0.081151082 0.123465225 0.220720851 0.235145126 0.138797537 0.328899112 0.257121204 0.373294072 0.356475679 0.126758342 0.231941865 0.339204121 -0.093464423 0.447147236 0.421925588 0.503714272 0.119297723 0.356434034 0.453599466 0.174117917 0.283125704 0.320939902 0.037039449 0.314166915 0.431746527 0.007104296 0.333029739 0.543414239 0.435476400 0.169975996 0.333727937 0.540102091 0.090985695 0.417824413 0.035313484 0.262447517 0.041660803 0.239681801
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 7 5
# 5 34 5
# 5 37 5