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CIF file

# This CIF file was created by TO_anneal version 1.007

data_133-2_1_42_bgbmin.cif
# energy = 0.599862
#FD = 32.98 T-atoms/1000 Angstroms^3

_cell_length_a           7.4998
_cell_length_b           7.4998
_cell_length_c           8.6252
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n b c'
_symmetry_Int_Tables_number 133
_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 0.11993 -0.10294 0.13704
O O_11_1 -0.25000 0.18522 0.00000
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 -0.02052 -0.24575 0.23424

_iza_sc_Energy_eV_TO2 = 0.599862

_iza_sc_FrameworkDensity = 32.979612

_iza_sc_avgTD10 = 1409.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 87 136 181 233 302 383 455 538 646 753 855

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.12_{31}

#MMJT_TO_anneal_parms 9 7.499833067 8.625241121 0.119926831 -0.102941645 0.137036321 0.185219961 -0.020518046 -0.245747236 0.234241765 0.599861995
# Graph Descriptor
# 133-2
# 1
# 0 
# 3
# 0 5 0
# 0 14 0
# 0 19 0

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133-2_1_42 Dupes Run TOTOPOL

CIF file