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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_7944_bgbmin.cif
# energy = 0.000156
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           8.6732
_cell_length_b           8.6732
_cell_length_c           23.8691
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32618 0.17367 0.05006
O O_11_1 0.30483 0.00000 0.07398
O O_11_2 0.50000 0.19437 0.02621
O O_11_3 0.20346 0.20346 0.00000
O O_12_1 0.29652 0.29663 0.10003
Si Si2 0.17387 0.32645 0.15011
O O_22_1 0.19556 0.50000 0.17410
O O_22_2 0.00000 0.30617 0.12626
O O_23_1 0.20324 0.20325 0.20000
Si Si3 0.32629 0.17371 0.25000
O O_33_1 0.30529 0.00000 0.27393

_iza_sc_Energy_eV_TO2 = 0.000156

_iza_sc_FrameworkDensity = 22.277467

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 26 8.673203004 23.869050948 0.326180048 0.173674759 0.050059361 0.173872031 0.326450876 0.150107522 0.173713558 0.304825530 0.073983298 0.194373253 0.026210062 0.203455531 0.296522751 0.296627494 0.100032230 0.195562018 0.174103156 0.306167730 0.126257043 0.203236147 0.203251083 0.200003904 0.305289992 0.273928122 0.000155986
# Graph Descriptor
# 119
# 3
# 0 0 14 
# 8
# 0 13 0
# 0 16 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 15 1
# 1 0 2
# 2 7 2

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119_3_7944 Dupes Run TOTOPOL

CIF file