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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_75_bgbmin.cif
# energy = 2.223976
#FD = 20.90 T-atoms/1000 Angstroms^3

_cell_length_a           10.5468
_cell_length_b           10.5468
_cell_length_c           10.5468
_cell_angle_alpha        116.2579
_cell_angle_beta         116.2579
_cell_angle_gamma        116.2579
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.05408 0.87784 0.44592
O O_11_1 0.80369 0.52525 0.28453
O O_11_2 0.79697 0.70303 0.25000
O O_11_3 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 2.223976

_iza_sc_FrameworkDensity = 20.895230

_iza_sc_avgTD10 = 1029.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 39 63 97 133 170 217 271 325 386 458 533 607

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.12.7_{3}.7_{5}

#MMJT_TO_anneal_parms 9 10.546844402 2.029083986 1.054083446 0.877844192 0.445916472 0.803694005 0.525253065 0.284529575 0.703033493 2.223975612
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 50 0

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167-2_1_75 Dupes Run TOTOPOL

CIF file