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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_9917_bgbmin.cif
# energy = 0.011437
#FD = 16.14 T-atoms/1000 Angstroms^3

_cell_length_a           9.8270
_cell_length_b           9.8270
_cell_length_c           12.8299
_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 0.13375 0.36624 0.05959
O O_11_1 0.19039 0.50000 0.50000
O O_11_2 0.00000 0.30963 0.50000
O O_11_3 0.25000 0.25000 0.05913
O O_12_1 0.09595 0.40404 0.17829
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.011437

_iza_sc_FrameworkDensity = 16.142283

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 12 9.827006761 12.829878021 0.133751805 0.366242246 0.059589369 0.190392537 0.309625646 0.250003455 0.059128370 0.095945700 0.404037276 0.178291427 0.011437051
# Graph Descriptor
# 121
# 2
# 0 8 
# 4
# 0 22 0
# 0 30 0
# 0 38 0
# 0 0 1

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121_2_9917 Dupes Run TOTOPOL

CIF file