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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_565483_bgbmin.cif
# energy = 0.887905
#FD = 28.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.5537
_cell_length_b           5.5537
_cell_length_c           27.3679
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21370 0.21378 0.05809
O O_11_1 0.00000 1.00000 0.07066
O O_11_2 0.25130 0.25130 0.00000
O O_12_1 0.23873 0.46521 0.09149
O O_12_2 0.47625 0.15702 0.07953
Si Si2 0.50000 0.50000 0.12149

_iza_sc_Energy_eV_TO2 = 0.887905

_iza_sc_FrameworkDensity = 28.431697

_iza_sc_avgTD10 = 1229.667

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 73 117 161 204 262 328 395 472 555 638 738 
1 4 10 23 46 76 114 150 216 261 326 392 472 554 638 737

loop_
_iza_sc_VertexSymbols
4.4.6.8_{6}.8_{2}.9_{14}
4.4.6.8_{4}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 5.553714178 27.367896209 0.213698593 0.213780185 0.058091702 0.121494217 0.070659823 0.251302360 0.238733411 0.465212847 0.091489253 0.476252361 0.157015986 0.079526157 0.887904931
# Graph Descriptor
# 98
# 2
# 0 5 
# 4
# 0 3 0
# 0 15 0
# 0 0 1
# 0 12 1

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98_2_565483 Dupes Run TOTOPOL

CIF file