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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_95296_bgbmin.cif
# energy = 0.002754
#FD = 20.79 T-atoms/1000 Angstroms^3

_cell_length_a           8.4698
_cell_length_b           14.8028
_cell_length_c           18.4178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17741 0.49520 0.16437
O O_11_1 0.19665 0.47341 0.25000
O O_11_2 0.00000 0.46960 0.13834
O O_12_1 0.30457 0.43578 0.11945
O O_13_1 0.29011 0.10163 0.14954
Si Si2 0.31847 0.34421 0.07201
O O_22_1 0.50000 0.30987 0.07114
O O_23_1 0.20765 0.26631 0.10725
O O_23_2 0.23869 0.13545 0.01032
Si Si3 0.18392 0.15908 0.09251
O O_33_1 0.00000 0.13231 0.10297

_iza_sc_Energy_eV_TO2 = 0.002754

_iza_sc_FrameworkDensity = 20.786527

_iza_sc_avgTD10 = 901.667

loop_
_iza_sc_CoordinationSequence
1 4 11 24 39 56 82 116 153 190 229 278 334 390 451 520 
1 4 10 21 38 61 87 113 145 187 233 281 333 390 453 519 
1 4 10 21 38 61 87 113 145 187 233 281 333 390 453 519

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.8_{3}.6.8_{3}
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 32 8.469844374 14.802842781 18.417841854 0.177405204 0.495198888 0.164374394 0.318466711 0.344213966 0.072008672 0.183916046 0.159080989 0.092505449 0.196648690 0.473409075 0.469599978 0.138336087 0.304565276 0.435780036 0.119446362 0.290106270 0.101628144 0.149543473 0.309868153 0.071136944 0.207645743 0.266310732 0.107245010 0.238693523 0.135451912 0.010319221 0.132314431 0.102970570 0.002753913
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 23 0
# 0 0 1
# 0 25 2
# 1 24 1
# 1 0 2
# 1 17 2
# 2 23 2

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63_3_95296 Dupes Run TOTOPOL

CIF file