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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141-2_2_279_bgbmin.cif
# energy = 0.017651
#FD = 17.22 T-atoms/1000 Angstroms^3

_cell_length_a           9.4075
_cell_length_b           9.4075
_cell_length_c           31.4906
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a m d'
_symmetry_Int_Tables_number 141
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16747 0.08166 0.04334
O O_11_1 0.21106 0.00000 0.00000
O O_11_2 0.20110 0.25000 0.03823
O O_11_3 0.00000 0.05873 0.05269
O O_12_1 0.25939 0.01560 0.08264
Si Si2 0.33178 0.08178 0.12500
O O_22_1 0.30189 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.017651

_iza_sc_FrameworkDensity = 17.223016

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 16 9.407533894 31.490565309 0.167474345 0.081663425 0.043336694 0.081778075 0.211063367 0.201102164 0.038227635 0.058727032 0.052694108 0.259389556 0.015599529 0.082637789 0.301885687 0.124999082 0.017651329
# Graph Descriptor
# 141-2
# 2
# 0 6 
# 5
# 0 9 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 19 1

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141-2_2_279 Dupes Run TOTOPOL

CIF file