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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86-2_1_6_bgbmin.cif
# energy = 2.192304
#FD = 33.14 T-atoms/1000 Angstroms^3

_cell_length_a           5.3124
_cell_length_b           5.3124
_cell_length_c           8.5528
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n'
_symmetry_Int_Tables_number 86
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02867 -0.05805 0.18494
O O_11_1 -0.25000 0.25000 0.37671
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 0.25000 0.00341 0.30923

_iza_sc_Energy_eV_TO2 = 2.192304

_iza_sc_FrameworkDensity = 33.144111

_iza_sc_avgTD10 = 1273.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767

loop_
_iza_sc_VertexSymbols
4.6.6.6.8_{5}.8_{6}

#MMJT_TO_anneal_parms 9 5.312352863 8.552828876 0.028673447 -0.058050163 0.184944319 0.376706964 0.249999888 0.003407889 0.309227280 2.192304426
# Graph Descriptor
# 86-2
# 1
# 0 
# 3
# 0 2 0
# 0 13 0
# 0 23 0

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86-2_1_6 Dupes Run TOTOPOL

CIF file