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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_9508_bgbmin.cif
# energy = 0.010352
#FD = 12.99 T-atoms/1000 Angstroms^3

_cell_length_a           15.2378
_cell_length_b           15.2378
_cell_length_c           10.6092
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.19105 0.12500
O O_11_1 0.25259 0.25259 0.00000
O O_11_2 0.24742 0.25258 0.25000
O O_12_1 0.16319 0.12885 0.11882
O O_13_1 0.33681 0.12885 0.13118
Si Si2 0.10176 0.10176 0.00000
O O_22_1 0.00000 0.11779 0.03651
Si Si3 0.39825 0.10175 0.25000
O O_33_1 0.38221 0.00000 0.28651

_iza_sc_Energy_eV_TO2 = 0.010352

_iza_sc_FrameworkDensity = 12.990432

_iza_sc_avgTD10 = 696.500

loop_
_iza_sc_CoordinationSequence
1 4 8 17 28 45 66 88 114 141 182 213 252 300 348 399 
1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384 
1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384

loop_
_iza_sc_VertexSymbols
3.3.6.10.10.10
3.4.6.6.10.10
3.4.6.6.10.10

#MMJT_TO_anneal_parms 19 15.237801363 10.609178873 0.250002409 0.191047210 0.124998964 0.101755394 0.101754096 0.252585095 0.252582829 0.163189655 0.128851358 0.118818966 0.336813914 0.128851362 0.131180883 0.117788787 0.036512297 0.382211007 0.286514473 0.010352052
# Graph Descriptor
# 119
# 3
# 0 13 14 
# 6
# 0 17 0
# 0 26 0
# 0 0 1
# 0 0 2
# 1 5 1
# 2 7 2

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119_3_9508 Dupes Run TOTOPOL

CIF file