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191L_6_507085

Structure Data

Name

191L_6_507085

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

10.674

UC volume (Å³)

12367.037

avg. TD₁₀

251

Lattice Parameters

46.281

6.667

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 22 29 34 38 43 44 44 44 44 44 44
VS T1	3.4.4.6.6_{2}.8
CS T2	1 4 8 9 10 18 27 29 34 43 44 44 44 44 44 44
VS T2	3.4.4.6.6.6_{2}
CS T3	1 4 8 12 16 23 30 32 39 44 44 44 44 44 44 44
VS T3	3.3.6.6.6.6_{2}
CS T4	1 4 9 16 22 26 32 40 45 45 44 44 44 44 44 44
VS T4	3.0.4.16.6_{2}.8
CS T5	1 4 7 11 13 19 23 30 41 44 44 44 44 44 44 44
VS T5	3.3.4.16.6.6_{2}
CS T6	1 4 9 14 14 14 24 38 44 44 44 44 44 44 44 44
VS T6	3.4.6.16.6.16

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 1.021

data_191L_6_507085_1D_bgbmin.cif
# energy = 0.999099
#FD = 10.67 T-atoms/1000 Angstroms^3

_cell_length_a           46.2813
_cell_length_b           46.2813
_cell_length_c           6.6669
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35840 0.10957 0.23538
O O_11_1 0.35339 0.12514 0.00000
O O_11_2 0.35457 0.11863 0.50000
O O_12_1 0.33078 0.06849 0.19492
O O_13_1 0.39843 0.11802 0.20596
Si Si2 0.33518 0.03956 0.29125
O O_22_1 0.31806 0.03598 0.50000
O O_22_2 0.31533 0.00000 0.19628
O O_23_1 0.37558 0.06036 0.31518
Si Si3 0.41181 0.09435 0.29486
O O_34_1 0.40352 0.06476 0.17866
O O_35_1 0.45232 0.10247 0.21403
Si Si4 0.40157 0.03276 0.26417
O O_44_1 0.39953 0.03059 0.50000
O O_44_2 0.37043 0.00000 0.18471
O O_45_1 0.43364 0.03491 0.19855
Si Si5 0.45998 0.07090 0.27524
O O_55_1 0.45673 0.07590 0.50000
O O_56_1 0.49261 0.06712 0.30379
Si Si6 0.48798 0.04250 0.50000
O O_66_1 0.45626 0.00000 0.50000
O O_66_2 0.51981 0.03963 0.50000

_iza_sc_Energy_eV_TO2 = 0.999099

_iza_sc_FrameworkDensity = 10.673606

_iza_sc_avgTD10 = 250.364

loop_
_iza_sc_CoordinationSequence
1 4 9 16 22 26 32 40 45 45 44 44 44 44 44 44 
1 4 8 12 16 22 29 34 38 43 44 44 44 44 44 44 
1 4 8 12 16 23 30 32 39 44 44 44 44 44 44 44 
1 4 8 9 10 18 27 29 34 43 44 44 44 44 44 44 
1 4 7 11 13 19 23 30 41 44 44 44 44 44 44 44 
1 4 9 14 14 14 24 38 44 44 44 44 44 44 44 44

loop_
_iza_sc_VertexSymbols
3.0.4.16.6_{2}.8
3.4.4.6.6_{2}.8
3.3.6.6.6.6_{2}
3.4.4.6.6.6_{2}
3.3.4.16.6.6_{2}
3.4.6.16.6.16

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.358402 0.109571 0.235384
EDGE 1 0.358402 0.109571 -0.235384
EDGE 1 0.358402 0.109571 0.764616
EDGE 1 0.335181 0.039557 0.291254
EDGE 1 0.411806 0.094351 0.294859
ATOM 2 4 0.335181 0.039557 0.291254
EDGE 2 0.335181 0.039557 0.708746
EDGE 2 0.295624 -0.039557 0.291254
EDGE 2 0.411806 0.094351 0.294859
EDGE 2 0.358402 0.109571 0.235384
ATOM 3 4 0.411806 0.094351 0.294859
EDGE 3 0.401567 0.032756 0.264173
EDGE 3 0.459979 0.070900 0.275237
EDGE 3 0.358402 0.109571 0.235384
EDGE 3 0.335181 0.039557 0.291254
ATOM 4 4 0.401567 0.032756 0.264173
EDGE 4 0.401567 0.032756 0.735827
EDGE 4 0.368811 -0.032756 0.264173
EDGE 4 0.459979 0.070900 0.275237
EDGE 4 0.411806 0.094351 0.294859
ATOM 5 4 0.459979 0.070900 0.275237
EDGE 5 0.459979 0.070900 0.724763
EDGE 5 0.487982 0.042502 0.500000
EDGE 5 0.411806 0.094351 0.294859
EDGE 5 0.401567 0.032756 0.264173
ATOM 6 4 0.487982 0.042502 0.500000
EDGE 6 0.445480 -0.042502 0.500000
EDGE 6 0.554520 0.042502 0.500000
EDGE 6 0.459979 0.070900 0.275237
EDGE 6 0.459979 0.070900 0.724763

#MMJT_TO_anneal_parms 56 46.281253076 6.666868688 0.358401901 0.109571207 0.235384323 0.335180511 0.039556962 0.291254314 0.411806480 0.094351046 0.294858586 0.401566840 0.032755951 0.264172537 0.459979382 0.070899609 0.275236935 0.487982155 0.042502202 0.353389196 0.125143311 0.354569810 0.118630170 0.330776313 0.068494685 0.194918524 0.398429607 0.118022213 0.205964019 0.318058569 0.035980055 0.315327752 0.196280374 0.375575658 0.060362133 0.315180564 0.403517031 0.064755696 0.178663457 0.452316164 0.102468445 0.214030317 0.399525610 0.030586367 0.370428503 0.184713905 0.433641737 0.034911180 0.198545111 0.456734350 0.075899803 0.492611925 0.067122204 0.303785259 0.456262046 0.039625037 0.999098616
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 15 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 49 1
# 1 0 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 49 3
# 3 0 4
# 4 34 4
# 4 0 5
# 5 12 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_507085_1D_Tmin
  GROUP P6/mmm
  CELL 46.2813 46.2813 6.6669 90.0000 90.0000 120.0000

ATOM 1 4 0.358402 0.109571 0.235384
  EDGE 1 0.358402 0.109571 -0.235384
  EDGE 1 0.358402 0.109571 0.764616
  EDGE 1 0.335181 0.039557 0.291254
  EDGE 1 0.411806 0.094351 0.294859

ATOM 2 4 0.335181 0.039557 0.291254
  EDGE 2 0.335181 0.039557 0.708746
  EDGE 2 0.295624 -0.039557 0.291254
  EDGE 2 0.411806 0.094351 0.294859
  EDGE 2 0.358402 0.109571 0.235384

ATOM 3 4 0.411806 0.094351 0.294859
  EDGE 3 0.401567 0.032756 0.264173
  EDGE 3 0.459979 0.070900 0.275237
  EDGE 3 0.358402 0.109571 0.235384
  EDGE 3 0.335181 0.039557 0.291254

ATOM 4 4 0.401567 0.032756 0.264173
  EDGE 4 0.401567 0.032756 0.735827
  EDGE 4 0.368811 -0.032756 0.264173
  EDGE 4 0.459979 0.070900 0.275237
  EDGE 4 0.411806 0.094351 0.294859

ATOM 5 4 0.459979 0.070900 0.275237
  EDGE 5 0.459979 0.070900 0.724763
  EDGE 5 0.487982 0.042502 0.500000
  EDGE 5 0.411806 0.094351 0.294859
  EDGE 5 0.401567 0.032756 0.264173

ATOM 6 4 0.487982 0.042502 0.500000
  EDGE 6 0.445480 -0.042502 0.500000
  EDGE 6 0.554520 0.042502 0.500000
  EDGE 6 0.459979 0.070900 0.275237
  EDGE 6 0.459979 0.070900 0.724763

END
# Coordination sequences
# 1: 1 4 9 16 22 26 32 40 45 45 44 44 44 44 44 44 
# 2: 1 4 8 12 16 22 29 34 38 43 44 44 44 44 44 44 
# 3: 1 4 8 12 16 23 30 32 39 44 44 44 44 44 44 44 
# 4: 1 4 8 9 10 18 27 29 34 43 44 44 44 44 44 44 
# 5: 1 4 7 11 13 19 23 30 41 44 44 44 44 44 44 44 
# 6: 1 4 9 14 14 14 24 38 44 44 44 44 44 44 44 44 
# Vertex symbols
# 1: 3.0.4.16.6_{2}.8
# 2: 3.4.4.6.6_{2}.8
# 3: 3.3.6.6.6.6_{2}
# 4: 3.4.4.6.6.6_{2}
# 5: 3.3.4.16.6.6_{2}
# 6: 3.4.6.16.6.16