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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_70_bgbmin.cif
# energy = 2.156748
#FD = 27.46 T-atoms/1000 Angstroms^3

_cell_length_a           5.0379
_cell_length_b           5.0379
_cell_length_c           5.0379
_cell_angle_alpha        70.0539
_cell_angle_beta         70.0539
_cell_angle_gamma        70.0539
_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 0.50009 0.49985 0.00002
O O_11_1 0.15525 0.51762 0.15498
O O_11_2 0.72990 0.73007 0.36781

_iza_sc_Energy_eV_TO2 = 2.156748

_iza_sc_FrameworkDensity = 27.456153

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0

#MMJT_TO_anneal_parms 11 5.037857362 1.222671419 0.500091388 0.499849620 0.000018062 0.155250193 0.517622577 0.154984188 0.729898019 0.730070702 0.367810032 2.156747933
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 17 0
# 0 25 0

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146-2_1_70 Dupes Run TOTOPOL

CIF file