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CIF file

# This CIF file was created by TO_anneal version 1.009

data_175_2_584_bgbmin.cif
# energy = 0.037268
#FD = 22.53 T-atoms/1000 Angstroms^3

_cell_length_a           10.8134
_cell_length_b           10.8134
_cell_length_c           5.2596
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50711 0.17641 0.00000
O O_11_1 0.52729 0.33553 0.00000
O O_12_1 0.42093 0.08951 0.25040
Si Si2 0.32619 0.07126 0.50000
O O_22_1 0.27441 0.18770 0.50000

_iza_sc_Energy_eV_TO2 = 0.037268

_iza_sc_FrameworkDensity = 22.530341

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 13 10.813421803 5.259646558 0.507106013 0.176406138 0.326193916 0.071264851 0.527291714 0.335530090 0.420931569 0.089507805 0.250402693 0.274410102 0.187698803 0.037268421
# Graph Descriptor
# 175
# 2
# 11 12 
# 3
# 0 2 0
# 0 0 1
# 1 8 1

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175_2_584 Dupes Run TOTOPOL

CIF file