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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_168_bgbmin.cif
# energy = 0.004820
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           13.2543
_cell_length_b           13.2543
_cell_length_c           12.6277
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22220 0.38495 0.12247
O O_11_1 0.18599 0.38541 0.00000
O O_11_2 0.22873 0.50000 0.16565
O O_11_3 0.33221 0.33221 0.13154
O O_12_1 0.14115 0.32231 0.19240
Si Si2 0.11819 0.28426 0.31182
O O_22_1 0.00000 0.25569 0.32297
O O_22_2 0.18521 0.18521 0.33757
O O_23_1 0.14625 0.37288 0.39510
Si Si3 0.21527 0.38748 0.50000
O O_33_1 0.26307 0.50000 0.50000
O O_33_2 0.30554 0.30554 0.50000

_iza_sc_Energy_eV_TO2 = 0.004820

_iza_sc_FrameworkDensity = 18.031000

_iza_sc_avgTD10 = 801.800

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 74 103 133 166 204 246 295 351 407 462 
1 4 10 21 36 53 74 100 130 167 210 252 295 343 394 454 
1 4 10 21 36 54 78 106 134 165 200 240 290 348 406 463

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.6.4.8_{3}.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 28 13.254314973 12.627739114 0.222195062 0.384950214 0.122473867 0.118188225 0.284262119 0.311824272 0.215274254 0.387476543 0.185986368 0.385413294 0.228733852 0.165651933 0.332209740 0.131544028 0.141150379 0.322307426 0.192403619 0.255693103 0.322969628 0.185209216 0.337571471 0.146250992 0.372877354 0.395099657 0.263067103 0.305535337 0.004820017
# Graph Descriptor
# 123
# 3
# 0 0 17 
# 9
# 0 28 0
# 0 39 0
# 0 44 0
# 0 0 1
# 1 40 1
# 1 44 1
# 1 0 2
# 2 15 2
# 2 17 2

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123_3_168 Dupes Run TOTOPOL

CIF file