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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_454_bgbmin.cif
# energy = 3.726262
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1393
_cell_length_b           7.1393
_cell_length_c           7.1393
_cell_angle_alpha        85.0270
_cell_angle_beta         85.0270
_cell_angle_gamma        85.0270
_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 1.10393 0.51166 0.31680
O O_11_1 0.89094 0.75000 0.60906
O O_11_2 1.15911 0.75000 0.34089
O O_11_3 0.91332 0.58668 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.726262

_iza_sc_FrameworkDensity = 33.333324

_iza_sc_avgTD10 = 1463.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 75 118 176 248 332 430 537 658 789 934 1089

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8_{4}.10

#MMJT_TO_anneal_parms 8 7.139288214 1.484000454 1.103930811 0.511662439 0.316798625 0.609064145 0.340891736 0.586678215 3.726261566
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 27 0
# 0 29 0
# 0 34 0
# 0 49 0

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167-2_1_454 Dupes Run TOTOPOL

CIF file