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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_129_bgbmin.cif
# energy = 3.041634
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           7.5276
_cell_length_b           7.5276
_cell_length_c           7.5276
_cell_angle_alpha        114.7950
_cell_angle_beta         114.7950
_cell_angle_gamma        114.7950
_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 0.29120 0.43539 0.18425
O O_11_1 0.34821 0.24751 0.11985
O O_11_2 0.61426 0.50000 0.38574
O O_11_3 0.17297 0.82703 0.00000

_iza_sc_Energy_eV_TO2 = 3.041634

_iza_sc_FrameworkDensity = 24.678672

_iza_sc_avgTD10 = 59.000

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

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 10 7.527639808 2.003550318 0.291195735 0.435389692 0.184254879 0.348208809 0.247510966 0.119846383 0.385738347 0.827033488 3.041633746
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 50 0
# 0 55 0

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155-2_1_129 Dupes Run TOTOPOL

CIF file