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194_6_105697690 Dupes Run TOTOPOL

Structure Data

Name

194_6_105697690

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

23.920

UC volume (Å³)

6020.107

avg. TD₁₀

990

Lattice Parameters

20.152

17.117

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 34 49 69 104 147 194 251 309 374 461 561 663
VS T1	4.4.4.8.8.8
CS T2	1 4 10 19 35 61 94 130 166 211 269 340 428 519 601 680
VS T2	4.5.4.6.5.6
CS T3	1 4 9 17 31 51 73 97 133 188 259 340 420 486 537 598
VS T3	4.4.4.8.6.8
CS T4	1 4 11 23 41 66 100 144 195 254 320 383 444 516 605 707
VS T4	4.8.5.8.5.12_{2}
CS T5	1 4 10 20 38 68 105 142 179 224 286 365 457 555 641 707
VS T5	4.5_{2}.4.6.6.8
CS T6	1 4 10 19 32 55 89 123 162 204 254 327 410 505 603 684
VS T6	4.5_{2}.4.8_{2}.8_{2}.10

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_105697690_bgbmin.cif
# energy = 0.593712
#FD = 23.92 T-atoms/1000 Angstroms^3

_cell_length_a           20.1524
_cell_length_b           20.1524
_cell_length_c           17.1167
_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 0.48190 0.38731 0.00001
O O_11_1 0.43429 0.43429 0.00000
O O_11_2 0.57158 0.42842 0.01303
O O_12_1 0.44336 0.29990 -0.02588
O O_13_1 0.38524 0.48799 0.09392
Si Si2 0.25927 0.35892 0.00000
O O_22_1 0.30339 0.30339 0.00000
O O_22_2 0.16151 0.32301 0.00081
O O_24_1 0.40756 0.29753 0.08897
Si Si3 0.35959 0.43154 0.16742
O O_33_1 0.35302 0.46834 0.25000
O O_34_1 0.42310 0.41087 0.17347
O O_35_1 0.28338 0.35683 0.14911
Si Si4 0.46504 0.36527 0.16136
O O_44_1 0.45736 0.32667 0.25000
O O_44_2 0.55944 0.44056 0.15214
Si Si5 0.21707 0.27672 0.16926
O O_55_1 0.23462 0.24883 0.25000
O O_55_2 0.14077 0.28154 0.17352
O O_56_1 0.20901 0.21933 0.10582
Si Si6 0.13993 0.13906 0.09223
O O_66_1 0.12703 0.12703 0.00000
O O_66_2 0.06525 0.13051 0.13532
O O_66_3 0.16044 0.08022 0.13126

_iza_sc_Energy_eV_TO2 = 0.593712

_iza_sc_FrameworkDensity = 23.919893

_iza_sc_avgTD10 = 988.833

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 61 94 130 166 211 269 340 428 519 601 680 
1 4 11 23 41 66 100 144 195 254 320 383 444 516 605 707 
1 4 10 19 32 55 89 123 162 204 254 327 410 505 603 684 
1 4 10 20 38 68 105 142 179 224 286 365 457 555 641 707 
1 4 9 19 34 49 69 104 147 194 251 309 374 461 561 663 
1 4 9 17 31 51 73 97 133 188 259 340 420 486 537 598

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.6
4.8.5.8.5.12_{2}
4.5_{2}.4.8_{2}.8_{2}.10
4.5_{2}.4.6.6.8
4.4.4.8.8.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 59 20.152368046 17.116716142 0.481896886 0.387309922 0.000014485 0.259273429 0.358923297 0.000003503 0.359594398 0.431542579 0.167424150 0.465036709 0.365268249 0.161355374 0.217073801 0.276723474 0.169263466 0.139926795 0.139061040 0.092230093 0.434291740 0.428418468 0.013030372 0.443362255 0.299899218 -0.025877393 0.385238383 0.487985883 0.093924247 0.303390405 0.323014358 0.000805551 0.407563248 0.297526121 0.088969091 0.353022002 0.468343946 0.423098230 0.410871862 0.173465722 0.283382307 0.356826065 0.149108149 0.457362404 0.326669033 0.440556632 0.152138405 0.234623845 0.248828817 0.281536877 0.173520435 0.209008135 0.219327624 0.105824473 0.127032591 0.130505403 0.135316124 0.080218754 0.131261536 0.593711798
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
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# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5