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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_25931_bgbmin.cif
# energy = 0.009497
#FD = 19.38 T-atoms/1000 Angstroms^3

_cell_length_a           13.4177
_cell_length_b           13.4177
_cell_length_c           9.1704
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09627 0.23398 0.16556
O O_11_1 0.27862 0.00000 0.25000
O O_11_2 0.13523 0.13523 0.25000
O O_11_3 0.06534 0.20511 0.00000
O O_12_1 0.18336 0.31640 0.16299
Si Si2 0.26581 0.40357 0.16574
O O_22_1 0.50000 0.22114 0.25000
O O_22_2 0.36460 0.36460 0.25000
O O_22_3 0.29453 0.43437 0.00000

_iza_sc_Energy_eV_TO2 = 0.009497

_iza_sc_FrameworkDensity = 19.382382

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 13.417659993 9.170420932 0.096273536 0.233976718 0.165556646 0.265808504 0.403568610 0.165737278 0.278617952 0.135226379 0.065343895 0.205107604 0.183358726 0.316398967 0.162992972 0.221141939 0.364601852 0.294530858 0.434369963 0.009497222
# Graph Descriptor
# 124
# 2
# 0 0 
# 7
# 0 9 0
# 0 13 0
# 0 22 0
# 0 0 1
# 1 12 1
# 1 13 1
# 1 22 1

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124_2_25931 Dupes Run TOTOPOL

CIF file