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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10822_bgbmin.cif
# energy = 0.359539
#FD = 19.23 T-atoms/1000 Angstroms^3

_cell_length_a           10.4391
_cell_length_b           10.4391
_cell_length_c           7.6337
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14022 0.14022 0.07821
O O_11_1 0.00000 0.18181 0.00000
O O_12_1 0.24586 0.24586 0.03262
O O_12_2 0.14340 0.14340 0.28911
Si Si2 0.35302 0.35302 0.00000
O O_22_1 0.00000 0.18918 0.50000

_iza_sc_Energy_eV_TO2 = 0.359539

_iza_sc_FrameworkDensity = 19.233625

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 12 10.439052182 7.633728425 0.140219721 0.078209879 0.353020884 0.000000008 0.181811058 0.245859368 0.032623873 0.143398348 0.289107007 0.189183167 0.359539209
# Graph Descriptor
# 121
# 2
# 13 13 
# 4
# 0 10 0
# 0 0 1
# 0 8 1
# 1 12 1

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121_2_10822 Dupes Run TOTOPOL

CIF file