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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_290_bgbmin.cif
# energy = 1.442296
#FD = 30.07 T-atoms/1000 Angstroms^3

_cell_length_a           9.2758
_cell_length_b           9.2758
_cell_length_c           9.2758
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05603 0.46771 0.29507
O O_11_1 0.18508 0.56492 0.37500
O O_11_2 -0.00692 0.24308 0.12500
O O_11_3 0.29808 0.33025 0.10378

_iza_sc_Energy_eV_TO2 = 1.442296

_iza_sc_FrameworkDensity = 30.071753

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 9.275788432 0.056032120 0.467709808 0.295072927 0.564919491 0.243084285 0.298081665 0.330251340 0.103779209 1.442295661
# Graph Descriptor
# 213
# 1
# 0 
# 3
# 0 26 0
# 0 37 0
# 0 41 0

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213_1_290 Dupes Run TOTOPOL

CIF file