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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_23205_bgbmin.cif
# energy = 0.254452
#FD = 20.25 T-atoms/1000 Angstroms^3

_cell_length_a           10.7384
_cell_length_b           10.7384
_cell_length_c           6.8531
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.20359 0.23544
O O_11_1 0.00000 0.19508 1.00000
O O_11_2 0.08116 0.08116 0.67414
O O_12_1 0.11039 0.27394 0.34968
O O_12_2 0.10484 0.30999 0.73186
Si Si2 0.17113 0.35204 0.52987
O O_22_1 0.15190 0.50000 0.50000
O O_22_2 0.31830 0.31830 0.54205

_iza_sc_Energy_eV_TO2 = 0.254452

_iza_sc_FrameworkDensity = 20.246740

_iza_sc_avgTD10 = 872.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{3}.8_{3}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 20 10.738368383 6.853119222 0.000000065 0.203594966 0.235444453 0.171134653 0.352038100 0.529874762 0.195083867 0.081160045 0.674140559 0.110387880 0.273944128 0.349682716 0.104843374 0.309985114 0.731864801 0.151899532 0.318298419 0.542045926 0.254452346
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 36 0
# 0 0 1
# 0 25 1
# 1 34 1
# 1 42 1

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111_2_23205 Dupes Run TOTOPOL

CIF file