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CIF file

# This CIF file was created by TO_anneal version 1.009

data_146_2_5327_bgbmin.cif
# energy = 0.328699
#FD = 25.58 T-atoms/1000 Angstroms^3

_cell_length_a           7.4347
_cell_length_b           7.4347
_cell_length_c           14.7004
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22005 0.00001 0.00000
O O_11_1 0.46561 0.33105 0.30308
O O_12_1 0.09452 0.33588 0.28843
O O_12_2 0.04163 0.23432 0.10912
Si Si2 0.18800 0.40485 0.18395
O O_22_1 0.10485 0.55242 0.16338

_iza_sc_Energy_eV_TO2 = 0.328699

_iza_sc_FrameworkDensity = 25.578810

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 19 7.434746154 14.700403102 0.220052927 0.000007950 0.188000386 0.404849459 0.183953175 0.465608202 0.331054110 0.303080670 0.094519811 0.335883937 0.288431332 0.041632567 0.234320481 0.109119888 0.104845222 0.552422256 0.163381892 0.328698896
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 7 0
# 0 5 1
# 0 14 1
# 1 9 1

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146_2_5327 Dupes Run TOTOPOL

CIF file