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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86-2_1_8_bgbmin.cif
# energy = 1.778284
#FD = 26.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.1021
_cell_length_b           9.1021
_cell_length_c           3.6067
_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 -0.10027 0.10026 0.25001
O O_11_1 -0.07018 0.25000 0.49996
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.778284

_iza_sc_FrameworkDensity = 26.773311

_iza_sc_avgTD10 = 1471.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 56 90 134 188 249 316 391 474 570 670 771 892

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{6}

#MMJT_TO_anneal_parms 8 9.102091479 3.606662560 -0.100274984 0.100257485 0.250008080 -0.070179493 0.249995065 0.499958793 1.778283899
# Graph Descriptor
# 86-2
# 1
# 0 
# 3
# 0 5 0
# 0 13 0
# 0 14 0

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86-2_1_8 Dupes Run TOTOPOL

CIF file