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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_929_bgbmin.cif
# energy = 3.164419
#FD = 1.05 T-atoms/1000 Angstroms^3

_cell_length_a           37.9001
_cell_length_b           37.9001
_cell_length_c           37.9001
_cell_angle_alpha        119.8371
_cell_angle_beta         119.8371
_cell_angle_gamma        119.8371
_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 0.28018 0.25972 0.23779
O O_11_1 0.96181 0.03819 0.00000
O O_11_2 0.53953 0.50000 0.46047
O O_11_3 0.50000 0.52122 0.47878
O O_11_4 0.02129 0.97871 0.00000

_iza_sc_Energy_eV_TO2 = 3.164419

_iza_sc_FrameworkDensity = 1.048479

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 9 37.900146096 2.091552824 0.280177666 0.259721703 0.237788797 0.038185229 0.460470296 0.478781558 0.978713685 3.164418933
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 33 0
# 0 42 0
# 0 50 0
# 0 55 0

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155-2_1_929 Dupes Run TOTOPOL

CIF file