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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_441396_bgbmin.cif
# energy = 0.236101
#FD = 22.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.9474
_cell_length_b           7.9474
_cell_length_c           22.3127
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38545 0.13387 0.03703
O O_11_1 0.50000 1.00000 0.00000
O O_11_2 0.23673 0.23673 0.00000
O O_12_1 0.30565 1.00000 0.08441
O O_12_2 0.47521 0.73547 0.06493
Si Si2 0.28278 0.80866 0.06724
O O_22_1 0.17099 0.75000 0.12500
O O_22_2 0.19832 0.80168 0.00000

_iza_sc_Energy_eV_TO2 = 0.236101

_iza_sc_FrameworkDensity = 22.706571

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 37 57 92 129 168 217 278 331 396 466 546 627 
1 4 9 20 38 60 90 125 172 220 272 333 401 466 545 627

loop_
_iza_sc_VertexSymbols
3.8.3.8_{5}.8_{2}.0
3.8_{2}.8.8_{4}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 18 7.947356086 22.312748489 0.385448640 0.133870455 0.037028609 0.282778460 0.808659960 0.067241437 0.000000134 0.236725819 0.305652452 0.999999982 0.084407321 0.475209640 0.735474934 0.064925874 0.170988705 0.801684980 0.236101196
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 15 0
# 0 2 1
# 0 7 1
# 1 14 1
# 1 22 1

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98_2_441396 Dupes Run TOTOPOL

CIF file