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CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_2619_bgbmin.cif
# energy = 0.808607
#FD = 28.18 T-atoms/1000 Angstroms^3

_cell_length_a           9.6950
_cell_length_b           9.6950
_cell_length_c           15.6938
_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 148

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16314 0.20946 0.16666
O O_11_1 0.16997 0.03822 0.16289
O O_12_1 0.28326 0.34617 0.09630
O O_12_2 0.00012 0.41927 0.07922
Si Si2 0.00002 0.30558 0.00006
O O_22_1 0.13953 0.27860 0.00004

_iza_sc_Energy_eV_TO2 = 0.808607

_iza_sc_FrameworkDensity = 28.180548

_iza_sc_avgTD10 = 1085.500

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 67 103 140 177 231 282 341 410 477 555 638 
1 4 12 22 43 72 102 137 181 229 283 342 409 477 555 641

loop_
_iza_sc_VertexSymbols
3.6.5.8.5.8
5.6.5.8.5.12

#MMJT_TO_anneal_parms 20 9.694986973 15.693795141 0.163138281 0.209463927 0.166664858 0.000016319 0.305579895 0.000058409 0.169969546 0.038224152 0.162891325 0.283262275 0.346171691 0.096299543 0.000119653 0.419272441 0.079224351 0.139534262 0.278604316 0.000037476 0.808607405
# Graph Descriptor
# 148
# 2
# 0 0 
# 4
# 0 1 0
# 0 13 1
# 0 19 1
# 1 13 1

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148_2_2619 Dupes Run TOTOPOL

CIF file