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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_12228_bgbmin.cif
# energy = 0.340739
#FD = 24.48 T-atoms/1000 Angstroms^3

_cell_length_a           5.6351
_cell_length_b           5.6351
_cell_length_c           12.8639
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23116 0.39645 0.31358
O O_11_1 0.50000 0.00000 0.13423
O O_11_2 0.18402 0.14621 0.24718
O O_12_1 0.37416 0.31903 0.41959
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.340739

_iza_sc_FrameworkDensity = 24.480931

_iza_sc_avgTD10 = 1174.200

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 72 109 148 192 253 311 367 456 525 605 719 
1 4 12 28 44 80 98 148 200 240 304 396 422 544 624 676

loop_
_iza_sc_VertexSymbols
5.5.5.5.7.7_{2}
5_{2}.5_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 12 5.635076331 12.863894566 0.231158749 0.396453791 0.313582008 0.134228081 0.184016900 0.146209970 0.247183411 0.374163199 0.319034295 0.419593031 0.340738512
# Graph Descriptor
# 114
# 2
# 0 8 
# 3
# 0 2 0
# 0 13 0
# 0 0 1

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114_2_12228 Dupes Run TOTOPOL

CIF file