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CIF file

# This CIF file was created by TO_anneal version 1.009

data_81_2_3809_bgbmin.cif
# energy = 0.283346
#FD = 22.50 T-atoms/1000 Angstroms^3

_cell_length_a           8.9879
_cell_length_b           8.9879
_cell_length_c           4.4005
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34631 0.10645 0.29811
O O_12_1 0.25826 0.25828 0.21253
O O_12_2 0.36035 0.00001 0.00004
O O_12_3 0.24190 0.00002 0.50001
O O_12_4 0.14583 0.50000 0.49998
Si Si2 0.10640 0.34629 0.29806

_iza_sc_Energy_eV_TO2 = 0.283346

_iza_sc_FrameworkDensity = 22.504722

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 8.987866939 4.400510590 0.346306483 0.106445572 0.298106961 0.106403572 0.346293429 0.298064063 0.258260544 0.258281555 0.212532373 0.360354825 0.000013531 0.000038653 0.241900256 0.000019693 0.500010182 0.145827946 0.499995287 0.499984531 0.283346414
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 0 1
# 0 15 1
# 0 16 1
# 0 25 1

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81_2_3809 Dupes Run TOTOPOL

CIF file