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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_431_bgbmin.cif
# energy = 4.252200
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.6169
_cell_length_b           6.6169
_cell_length_c           6.6169
_cell_angle_alpha        113.6888
_cell_angle_beta         113.6888
_cell_angle_gamma        113.6888
_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 0.37914 0.28325 0.00174
O O_11_1 0.71425 0.67635 0.28575
O O_11_2 0.75612 0.24388 0.00000
O O_11_3 0.12771 0.87229 0.00000

_iza_sc_Energy_eV_TO2 = 4.252200

_iza_sc_FrameworkDensity = 33.333320

_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 6.616858663 1.984243337 0.379140007 0.283254894 0.001743105 0.714248140 0.676345428 0.285751398 0.243879530 0.872293596 4.252200250
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 33 0
# 0 55 0

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155-2_1_431 Dupes Run TOTOPOL

CIF file