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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_766_bgbmin.cif
# energy = 0.056490
#FD = 10.90 T-atoms/1000 Angstroms^3

_cell_length_a           23.0676
_cell_length_b           23.0676
_cell_length_c           23.0676
_cell_angle_alpha        18.6902
_cell_angle_beta         18.6902
_cell_angle_gamma        18.6902
_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 1.12222 0.61587 0.26447
O O_11_1 1.21791 0.75000 0.28209
O O_11_2 1.03494 0.46506 0.25000
O O_11_3 0.80705 0.56101 0.46894

_iza_sc_Energy_eV_TO2 = 0.056490

_iza_sc_FrameworkDensity = 10.896470

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 23.067608662 0.326205741 1.122219207 0.615871202 0.264470410 0.282094142 0.465057671 0.807046685 0.561012731 0.468943555 0.056489577
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 29 0
# 0 34 0
# 0 67 0

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167-2_1_766 Dupes Run TOTOPOL

CIF file