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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_1004_bgbmin.cif
# energy = 1.872115
#FD = 29.52 T-atoms/1000 Angstroms^3

_cell_length_a           9.5509
_cell_length_b           9.5509
_cell_length_c           2.9704
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36999 0.13093 0.36450
O O_11_1 0.50000 0.20167 1.00000
O O_11_2 0.27194 0.00000 0.25000
O O_11_3 0.38548 0.00000 0.75000
O O_11_4 0.24792 0.24792 0.37500

_iza_sc_Energy_eV_TO2 = 1.872115

_iza_sc_FrameworkDensity = 29.524504

_iza_sc_avgTD10 = 1485.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 56 92 136 192 248 316 400 478 574 686 786 908

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.10_{8}

#MMJT_TO_anneal_parms 9 9.550867411 2.970446527 0.369992479 0.130934384 0.364497256 0.201671904 0.271944044 0.385480583 0.247919116 1.872114676
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 20 0
# 0 23 0
# 0 24 0
# 0 27 0

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91a_1_1004 Dupes Run TOTOPOL

CIF file