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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_815_bgbmin.cif
# energy = 3.835617
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6547
_cell_length_b           5.6547
_cell_length_c           5.6547
_cell_angle_alpha        86.7983
_cell_angle_beta         86.7983
_cell_angle_gamma        86.7983
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21831 0.21830 0.00000
O O_11_1 0.81604 0.18396 0.00000
O O_11_2 0.50000 0.84581 0.15419
O O_11_3 0.18396 0.81604 0.00000
O O_11_4 0.84561 0.50000 0.15439

_iza_sc_Energy_eV_TO2 = 3.835617

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

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

#MMJT_TO_anneal_parms 9 5.654739285 1.514916953 0.218308067 0.218296535 0.000000007 0.183959159 0.154194069 0.816036570 0.154392339 3.835616510
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 33 0
# 0 35 0
# 0 55 0
# 0 59 0

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155-2_1_815 Dupes Run TOTOPOL

CIF file