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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_599_bgbmin.cif
# energy = 1.135260
#FD = 23.78 T-atoms/1000 Angstroms^3

_cell_length_a           12.1743
_cell_length_b           12.1743
_cell_length_c           3.9314
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45695 0.13939 0.17311
O O_11_1 0.36020 0.36020 0.00000
O O_11_2 0.59627 0.40373 0.00000
O O_11_3 0.37743 0.18872 0.00000
O O_11_4 0.44638 0.22319 0.50000

_iza_sc_Energy_eV_TO2 = 1.135260

_iza_sc_FrameworkDensity = 23.780082

_iza_sc_avgTD10 = 1189.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 67 103 151 207 259 322 397 481 570 661 754

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6_{2}

#MMJT_TO_anneal_parms 9 12.174280271 3.931431211 0.456954365 0.139386368 0.173109794 0.360203575 0.403725634 0.188716385 0.223188648 1.135259577
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 12 0
# 0 26 0
# 0 28 0
# 0 29 0

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177_1_599 Dupes Run TOTOPOL

CIF file