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11L_2_58498

Structure Data

Name

11L_2_58498

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

13.605

UC volume (Å³)

588.033

avg. TD₁₀

218

Lattice Parameters

19.584

12.584

15.647

90.000

171.228

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_11L_2_58498_2D_bgbmin.cif
# energy = 0.848697
#FD = 13.60 T-atoms/1000 Angstroms^3

_cell_length_a           19.5835
_cell_length_b           12.5841
_cell_length_c           15.6470
_cell_angle_alpha        90.0000
_cell_angle_beta         171.2284
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01209 0.08319 0.44302
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 -0.22966 0.14756 0.21364
O O_12_2 -0.48707 0.13231 1.04596
O O_12_3 0.84909 -0.01618 0.18254
Si Si2 0.00169 0.13652 0.60178
O O_22_1 0.22097 0.25000 0.90640

_iza_sc_Energy_eV_TO2 = 0.848697

_iza_sc_FrameworkDensity = 13.604716

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.012087 0.083185 0.443023
EDGE 1 -0.012087 -0.083185 0.556977
EDGE 1 0.001694 0.136521 0.601778
EDGE 1 1.001694 0.136521 1.601778
EDGE 1 -0.001694 -0.136521 0.398222
ATOM 2 4 0.001694 0.136521 0.601778
EDGE 2 0.001694 0.363479 0.601778
EDGE 2 0.012087 0.083185 0.443023
EDGE 2 -0.987913 0.083185 -0.556977
EDGE 2 -0.012087 -0.083185 0.556977

#MMJT_TO_anneal_parms 21 19.583505543 12.584069253 15.646973117 2.988499261 0.012087023 0.083185239 0.443023031 0.001694213 0.136520691 0.601777578 -0.229664509 0.147564961 0.213640715 -0.487074939 0.132314467 1.045958472 0.849087658 -0.016184544 0.182537292 0.220965879 0.906398551 0.848696978
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 4 1
# 0 10 1
# 1 18 1

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11L_2_58498

CIF file

CGD file