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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_24049_bgbmin.cif
# energy = 0.614784
#FD = 23.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.5490
_cell_length_b           12.5490
_cell_length_c           21.7768
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39306 0.12644 0.11709
O O_11_1 0.39972 0.00000 0.11938
O O_11_2 0.50000 0.16403 0.15590
O O_12_1 0.38135 0.18397 0.05322
O O_13_1 0.27686 0.15129 0.13501
Si Si2 0.37181 0.11113 0.00000
O O_22_1 0.32229 0.00000 0.01854
O O_22_2 0.50000 0.10143 -0.02475
O O_23_1 0.13866 0.27897 0.05814
Si Si3 0.19691 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.614784

_iza_sc_FrameworkDensity = 23.327961

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 26 12.549009717 21.776811728 0.393063625 0.126437000 0.117094351 0.371807028 0.111125484 0.000000525 0.196906524 0.399722148 0.119379634 0.164031680 0.155904184 0.381348198 0.183968777 0.053220485 0.276861485 0.151290322 0.135009448 0.322292313 0.018538456 0.101426614 -0.024751842 0.138657231 0.278974232 0.058136533 0.614784117
# Graph Descriptor
# 141
# 3
# 0 0 5 
# 7
# 0 23 0
# 0 26 0
# 0 0 1
# 0 0 2
# 1 23 1
# 1 26 1
# 1 10 2

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141_3_24049 Dupes Run TOTOPOL

CIF file