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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_319_bgbmin.cif
# energy = 1.904641
#FD = 30.72 T-atoms/1000 Angstroms^3

_cell_length_a           6.1449
_cell_length_b           6.1449
_cell_length_c           6.1449
_cell_angle_alpha        69.0733
_cell_angle_beta         69.0733
_cell_angle_gamma        69.0733
_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 0.23863 0.78830 0.21170
O O_11_1 0.70004 0.01944 0.00000
O O_11_2 0.66598 0.33402 0.00000
O O_11_3 0.50000 0.70473 0.29527

_iza_sc_Energy_eV_TO2 = 1.904641

_iza_sc_FrameworkDensity = 30.723000

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 6.144900053 1.205556336 0.238627396 0.788298120 0.211701812 0.700038699 0.019438327 0.000001902 0.334015711 0.295265324 1.904641399
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 12 0
# 0 58 0
# 0 62 0

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155-2_1_319 Dupes Run TOTOPOL

CIF file