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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_30_bgbmin.cif
# energy = 2.594675
#FD = 27.56 T-atoms/1000 Angstroms^3

_cell_length_a           10.9532
_cell_length_b           10.9532
_cell_length_c           10.9532
_cell_angle_alpha        56.2790
_cell_angle_beta         56.2790
_cell_angle_gamma        56.2790
_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 0.94704 0.40550 0.40180
O O_11_1 0.82476 0.63780 0.34212
O O_11_2 1.20675 0.75000 0.29325
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 2.594675

_iza_sc_FrameworkDensity = 27.564339

_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 10.953157180 0.982254378 0.947043483 0.405496387 0.401799340 0.824761772 0.637799537 0.342123700 0.293253123 2.594674670
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 8 0
# 0 40 0
# 0 49 0

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167-2_1_30 Dupes Run TOTOPOL

CIF file