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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_139_bgbmin.cif
# energy = 4.734017
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6511
_cell_length_b           5.6511
_cell_length_c           5.6511
_cell_angle_alpha        92.2708
_cell_angle_beta         92.2708
_cell_angle_gamma        92.2708
_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 0.25606 0.54181 0.23627
O O_11_1 0.35210 0.26492 0.26492
O O_11_2 0.67300 0.32700 0.00000
O O_11_3 0.50000 0.73128 0.26872

_iza_sc_Energy_eV_TO2 = 4.734017

_iza_sc_FrameworkDensity = 33.328297

_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 5.651062984 1.610429763 0.256055114 0.541813939 0.236270801 0.352104029 0.264920076 0.264919369 0.327000389 0.268716713 4.734017411
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 58 0
# 0 62 0

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155-2_1_139 Dupes Run TOTOPOL

CIF file