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CIF file

# This CIF file was created by TO_anneal version 1.009

data_138_2_17847_bgbmin.cif
# energy = 0.860518
#FD = 30.12 T-atoms/1000 Angstroms^3

_cell_length_a           10.7229
_cell_length_b           10.7229
_cell_length_c           9.2393
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14923 0.14925 0.10884
O O_11_1 0.08693 0.08693 0.25000
O O_11_2 0.21185 0.28815 0.09336
O O_12_1 0.05529 0.16796 0.53336
O O_12_2 0.06085 0.25332 0.30676
Si Si2 0.05824 0.24685 0.68608
O O_22_1 0.16871 0.16871 0.75000
O O_22_2 0.11241 0.38759 0.65646

_iza_sc_Energy_eV_TO2 = 0.860518

_iza_sc_FrameworkDensity = 30.122120

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.722908643 9.239303493 0.149233445 0.149249029 0.108836307 0.058239757 0.246853193 0.686076973 0.086930640 0.288152163 0.093355959 0.055294064 0.167961129 0.533362014 0.060849416 0.253320275 0.306755920 0.168714896 0.387591772 0.656463380 0.860518113
# Graph Descriptor
# 138
# 2
# 0 0 
# 6
# 0 13 0
# 0 31 0
# 0 13 1
# 0 20 1
# 1 14 1
# 1 31 1

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138_2_17847 Dupes Run TOTOPOL

CIF file