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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_115_bgbmin.cif
# energy = 3.843768
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.1441
_cell_length_b           5.1441
_cell_length_c           5.1441
_cell_angle_alpha        112.7220
_cell_angle_beta         112.7220
_cell_angle_gamma        112.7220
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.76274 0.12707 0.12707
O O_11_1 0.60483 0.90491 0.48726
O O_11_2 0.26799 0.99968 0.00450

_iza_sc_Energy_eV_TO2 = 3.843768

_iza_sc_FrameworkDensity = 33.332298

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 5.144145544 1.967369810 0.762739350 0.127073610 0.127073473 0.604827011 0.904906746 0.487260793 0.267993262 0.999677762 0.004495505 3.843768110
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 24 0
# 0 29 0

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146-2_1_115 Dupes Run TOTOPOL

CIF file