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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_48024_bgbmin.cif
# energy = 0.003873
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           18.9969
_cell_length_b           8.5690
_cell_length_c           7.4452
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16544 0.17761 0.47105
O O_11_1 0.14568 0.00000 0.41495
O O_11_2 0.25000 0.19691 0.47972
O O_12_1 0.13245 0.21709 0.66632
O O_13_1 0.13398 0.29802 0.32403
Si Si2 0.06691 0.17824 0.79772
O O_22_1 0.04153 0.00000 0.76607
O O_23_1 0.09115 0.20072 1.00491
O O_23_2 -0.00204 0.29526 0.24587
Si Si3 0.07644 0.32335 0.16648
O O_33_1 0.08248 0.50000 0.09000

_iza_sc_Energy_eV_TO2 = 0.003873

_iza_sc_FrameworkDensity = 19.802641

_iza_sc_avgTD10 = 889.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 58 81 110 146 187 229 274 327 388 451 514 
1 4 10 20 37 61 84 108 145 191 234 273 320 386 457 518 
1 4 11 22 36 57 85 115 146 181 227 281 333 385 442 512

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6_{2}.8
4.4.6.6_{3}.6_{3}.8_{2}
4.8_{4}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 32 18.996862953 8.569033638 7.445166081 0.165442318 0.177608128 0.471047763 0.066909034 0.178244863 0.797717433 0.076435037 0.323354044 0.166483768 0.145683758 0.414952997 0.196906936 0.479722601 0.132445617 0.217094652 0.666322383 0.133982388 0.298021914 0.324030464 0.041529488 0.766073663 0.091147769 0.200716865 1.004908983 -0.002042354 0.295264263 0.245870215 0.082484090 0.090002847 0.003873048
# Graph Descriptor
# 51
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 24 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 1 2
# 1 10 2
# 2 21 2

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51_3_48024 Dupes Run TOTOPOL

CIF file