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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1627_bgbmin.cif
# energy = 3.062076
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6373
_cell_length_b           5.6373
_cell_length_c           13.0807
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37596 0.18798 0.93121
O O_11_1 0.25166 0.00000 0.50000
O O_11_2 0.62491 0.24983 0.50000
O O_11_3 0.26043 0.13022 0.66667
O O_11_4 0.66621 0.33242 1.00000

_iza_sc_Energy_eV_TO2 = 3.062076

_iza_sc_FrameworkDensity = 33.333328

_iza_sc_avgTD10 = 1456.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 86 128 182 248 320 404 494 596 702 820 944

loop_
_iza_sc_VertexSymbols
4.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 5.637300515 13.080657249 0.375955530 0.187977505 0.931207648 0.251664586 0.249828639 0.130215998 0.332416286 3.062076037
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 22 0
# 0 31 0
# 0 34 0
# 0 37 0

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180a_1_1627 Dupes Run TOTOPOL

CIF file