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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_346_bgbmin.cif
# energy = 2.532108
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8681
_cell_length_b           5.8681
_cell_length_c           5.8681
_cell_angle_alpha        104.0840
_cell_angle_beta         104.0840
_cell_angle_gamma        104.0840
_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 0.74152 0.22799 0.22799
O O_11_1 0.26216 0.44475 0.05224
O O_11_2 0.15769 0.84231 0.00000
O O_11_3 0.68470 0.31530 0.00000

_iza_sc_Energy_eV_TO2 = 2.532108

_iza_sc_FrameworkDensity = 33.332672

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 5.868128280 1.816607690 0.741523959 0.227993439 0.227988148 0.262155983 0.444748368 0.052242583 0.842314064 0.315304368 2.532107637
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 13 0
# 0 40 0
# 0 49 0

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155-2_1_346 Dupes Run TOTOPOL

CIF file