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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39610_bgbmin.cif
# energy = 0.209953
#FD = 23.31 T-atoms/1000 Angstroms^3

_cell_length_a           21.7507
_cell_length_b           13.0889
_cell_length_c           5.4580
_cell_angle_alpha        90.0000
_cell_angle_beta         167.2418
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.17304 1.00000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.40113 0.09806 0.83551
Si Si2 0.19109 0.00000 1.00000
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.209953

_iza_sc_FrameworkDensity = 23.313499

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 10 21.750679911 13.088901397 5.458020719 2.918920354 0.173037615 0.191086197 0.999999718 0.401128245 0.098059813 0.835509106 0.209953057
# Graph Descriptor
# 12
# 2
# 6 16 
# 4
# 0 15 0
# 0 2 1
# 1 3 1
# 1 4 1

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12_2_39610 Dupes Run TOTOPOL

CIF file