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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_82_bgbmin.cif
# energy = 1.642870
#FD = 34.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.7635
_cell_length_b           10.7635
_cell_length_c           10.7635
_cell_angle_alpha        115.4857
_cell_angle_beta         115.4857
_cell_angle_gamma        115.4857
_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 1.00596 0.61030 0.43615
O O_11_1 0.98700 0.74612 0.25894
O O_11_2 1.17425 0.75000 0.32575
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.642870

_iza_sc_FrameworkDensity = 34.291652

_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 10.763475763 2.015605363 1.005961167 0.610303323 0.436154618 0.987000003 0.746124208 0.258944188 0.325754761 1.642869872
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 40 0
# 0 49 0

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167-2_1_82 Dupes Run TOTOPOL

CIF file