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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10824_bgbmin.cif
# energy = 0.035837
#FD = 18.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.1635
_cell_length_b           10.1635
_cell_length_c           8.5870
_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 0.14439 0.14439 0.06254
O O_11_1 0.00000 0.18458 0.00000
O O_12_1 0.14448 0.14448 0.25001
O O_12_2 0.25001 0.25001 0.00006
Si Si2 0.14439 0.14439 0.43748
O O_22_1 0.00000 0.18456 0.50000

_iza_sc_Energy_eV_TO2 = 0.035837

_iza_sc_FrameworkDensity = 18.038300

_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 10.163480164 8.586960757 0.144386206 0.062544118 0.144387342 0.437480457 0.184583390 0.144479771 0.250012471 0.250006978 0.000055212 0.184563827 0.035837414
# Graph Descriptor
# 121
# 2
# 13 13 
# 4
# 0 10 0
# 0 0 1
# 0 9 1
# 1 11 1

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121_2_10824 Dupes Run TOTOPOL

CIF file