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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_643923_bgbmin.cif
# energy = 0.187301
#FD = 26.49 T-atoms/1000 Angstroms^3

_cell_length_a           5.1554
_cell_length_b           5.1554
_cell_length_c           28.4091
_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 0.31912 0.74846 0.06993
O O_11_1 0.50000 0.50000 0.05776
O O_11_2 0.50000 1.00000 0.05957
O O_11_3 0.23881 0.75000 0.12500
O O_12_1 0.04279 0.75992 0.03611
Si Si2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.187301

_iza_sc_FrameworkDensity = 26.487611

_iza_sc_avgTD10 = 1240.600

loop_
_iza_sc_CoordinationSequence
1 4 10 25 47 72 111 161 209 268 335 404 480 569 664 762 
1 4 12 26 40 82 106 156 208 282 314 420 476 582 652 766

loop_
_iza_sc_VertexSymbols
4.6.4.7_{3}.7.8_{4}
6.6.7_{2}.7_{2}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 11 5.155432348 28.409070239 0.319117501 0.748459665 0.069930647 0.057759923 0.059573367 0.238810672 0.042793679 0.759924962 0.036113214 0.187300689
# Graph Descriptor
# 98
# 2
# 0 12 
# 4
# 0 7 0
# 0 8 0
# 0 14 0
# 0 0 1

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98_2_643923 Dupes Run TOTOPOL

CIF file