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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_363_bgbmin.cif
# energy = 0.011306
#FD = 18.59 T-atoms/1000 Angstroms^3

_cell_length_a           12.7729
_cell_length_b           12.7729
_cell_length_c           10.5509
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20399 0.38272 0.25044
O O_11_1 0.25275 0.50000 0.25098
O O_11_2 0.29781 0.29781 0.25097
O O_12_1 0.13279 0.36764 0.12512
O O_13_1 0.13167 0.36738 0.37483
Si Si2 0.11732 0.29590 0.00000
O O_22_1 0.00000 0.24722 0.00000
O O_22_2 0.20206 0.20206 0.00000
Si Si3 0.11684 0.29549 0.50000
O O_33_1 0.00000 0.24580 0.50000
O O_33_2 0.20242 0.20242 0.50000

_iza_sc_Energy_eV_TO2 = 0.011306

_iza_sc_FrameworkDensity = 18.589945

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 23 12.772920335 10.550947335 0.203991528 0.382717159 0.250438797 0.117315846 0.295904626 0.116842899 0.295491879 0.252747392 0.250983861 0.297805520 0.250967734 0.132788841 0.367641218 0.125120199 0.131668159 0.367375712 0.374829958 0.247219717 0.202060004 0.245798931 0.202419894 0.011306220
# Graph Descriptor
# 123
# 3
# 0 16 17 
# 8
# 0 39 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 8 1
# 1 16 1
# 2 9 2
# 2 17 2

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123_3_363 Dupes Run TOTOPOL

CIF file