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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1022_bgbmin.cif
# energy = 1.047453
#FD = 28.67 T-atoms/1000 Angstroms^3

_cell_length_a           8.4769
_cell_length_b           8.4769
_cell_length_c           3.8837
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36016 0.18812 0.27275
O O_11_1 0.50000 0.27008 1.00000
O O_11_2 0.39098 0.00000 0.25000
O O_11_3 0.18757 0.18757 0.12500
O O_11_4 0.27745 0.27745 0.62500

_iza_sc_Energy_eV_TO2 = 1.047453

_iza_sc_FrameworkDensity = 28.666639

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 84 130 184 240 306 388 470 558 662 774 890

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 8.476851396 3.883685694 0.360157302 0.188122903 0.272748828 0.270076859 0.390978639 0.187573472 0.277454562 1.047453403
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 20 0
# 0 23 0
# 0 27 0
# 0 28 0

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95a_1_1022 Dupes Run TOTOPOL

CIF file