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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_65709_bgbmin.cif
# energy = 0.912492
#FD = 32.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.4989
_cell_length_b           8.4989
_cell_length_c           5.9638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43237 0.24670 0.16534
O O_11_1 0.29984 0.29984 1.00000
O O_12_1 0.33741 0.16872 0.41672
O O_12_2 0.60232 0.20476 0.08321
O O_12_3 0.56676 0.43304 0.24958
Si Si2 0.43268 0.18564 0.66784
O O_22_1 0.30028 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.912492

_iza_sc_FrameworkDensity = 32.166331

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887 
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887

loop_
_iza_sc_VertexSymbols
4.6.4.14_{12}.6.6
4.6.4.14_{12}.6.6

#MMJT_TO_anneal_parms 19 8.498873774 5.963844825 0.432371370 0.246695225 0.165337904 0.432684972 0.185635452 0.667837781 0.299841650 0.337411598 0.168723613 0.416719879 0.602324202 0.204764883 0.083211334 0.566758471 0.433043465 0.249581668 0.300284805 0.912491835
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 6 1
# 0 10 1
# 1 15 1

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152_2_65709 Dupes Run TOTOPOL

CIF file