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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_25004_bgbmin.cif
# energy = 0.010320
#FD = 16.39 T-atoms/1000 Angstroms^3

_cell_length_a           9.7680
_cell_length_b           9.7680
_cell_length_c           51.1659
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15773 0.16112 0.09984
O O_11_1 0.20479 0.25000 0.12500
O O_11_2 0.17272 0.00000 0.10652
O O_11_3 0.00000 0.19603 0.09270
O O_12_1 0.25434 0.19960 0.07532
Si Si2 0.33857 0.15930 0.04927
O O_22_1 0.31201 0.00000 0.04217
O O_22_2 0.50000 0.18500 0.05430
O O_23_1 0.28702 0.25424 0.02536
Si Si3 0.33886 0.33886 0.00000
O O_33_1 0.31118 0.50000 0.00472

_iza_sc_Energy_eV_TO2 = 0.010320

_iza_sc_FrameworkDensity = 16.386971

_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 
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
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 26 9.767991244 51.165918592 0.157734054 0.161117745 0.099840967 0.338573040 0.159295468 0.049266340 0.338857944 0.204787636 0.172719444 0.106519789 0.196034260 0.092700019 0.254342299 0.199602551 0.075316233 0.312009135 0.042168395 0.184999286 0.054304600 0.287021104 0.254240223 0.025362028 0.311181670 0.004719364 0.010319530
# Graph Descriptor
# 141
# 3
# 0 0 6 
# 8
# 0 9 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 23 1
# 1 26 1
# 1 0 2
# 2 20 2

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141_3_25004 Dupes Run TOTOPOL

CIF file