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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_478_bgbmin.cif
# energy = 0.122269
#FD = 17.06 T-atoms/1000 Angstroms^3

_cell_length_a           13.0307
_cell_length_b           13.0307
_cell_length_c           13.0307
_cell_angle_alpha        118.4782
_cell_angle_beta         118.4782
_cell_angle_gamma        118.4782
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_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 0.93636 0.43759 0.06990
O O_11_1 0.38429 0.00002 0.00002
O O_12_1 0.89636 0.36229 0.13322
O O_12_2 0.84201 0.68333 0.29790
O O_12_3 0.77277 0.37733 0.23581
Si Si2 0.99999 0.49554 0.36231
O O_22_1 0.99183 0.37506 0.37506

_iza_sc_Energy_eV_TO2 = 0.122269

_iza_sc_FrameworkDensity = 17.057607

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 21 13.030684719 2.067834476 0.936361978 0.437594585 0.069900296 0.999993812 0.495538569 0.362308704 0.384293205 0.000020307 0.896356219 0.362285011 0.133221092 0.842013550 0.683326900 0.297895640 0.772768107 0.377325956 0.235810915 0.991825868 0.375061007 0.122268961
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 41 0
# 0 0 1
# 0 16 1
# 0 17 1
# 1 59 1

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160-2_2_478 Dupes Run TOTOPOL

CIF file