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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_134_bgbmin.cif
# energy = 1.009588
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           10.3444
_cell_length_b           10.3444
_cell_length_c           10.3444
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10364 0.38607 0.09721
O O_11_1 0.29662 0.00000 0.00000
O O_11_2 0.12593 0.50000 0.00000
O O_11_3 0.42024 0.25000 0.07976
O O_11_4 0.25000 0.35781 0.14219

_iza_sc_Energy_eV_TO2 = 1.009588

_iza_sc_FrameworkDensity = 21.681639

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 62 90 124 163 209 261 316 381 446 516 599

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6_{2}.9

#MMJT_TO_anneal_parms 8 10.344425582 0.103642505 0.386072399 0.097209867 0.296618051 0.125931153 0.079762294 0.142189180 1.009588006
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 5 0
# 0 8 0
# 0 21 0
# 0 26 0

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208_1_134 Dupes Run TOTOPOL

CIF file