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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_566_bgbmin.cif
# energy = 0.000858
#FD = 20.96 T-atoms/1000 Angstroms^3

_cell_length_a           9.6726
_cell_length_b           9.6726
_cell_length_c           8.1608
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18852 0.08779 0.06352
O O_11_1 0.04621 0.17610 0.05528
O O_11_2 0.31634 0.18366 0.00358
O O_12_1 0.21534 0.03734 0.25021
Si Si2 0.18786 0.08847 0.43651
O O_22_1 0.04497 0.17611 0.44412
O O_22_2 0.31502 0.18498 0.49650

_iza_sc_Energy_eV_TO2 = 0.000858

_iza_sc_FrameworkDensity = 20.955491

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 21 9.672625626 8.160812288 0.188522868 0.087788137 0.063521730 0.187864664 0.088470959 0.436509502 0.046207621 0.176097109 0.055278295 0.183658017 0.003577523 0.215343153 0.037344336 0.250212790 0.044973320 0.176108554 0.444121114 0.184981833 0.496499072 0.000857837
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 36 0
# 0 0 1
# 1 13 1
# 1 36 1

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113_2_566 Dupes Run TOTOPOL

CIF file