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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_131917_bgbmin.cif
# energy = 0.961739
#FD = 26.46 T-atoms/1000 Angstroms^3

_cell_length_a           15.8944
_cell_length_b           15.7206
_cell_length_c           9.6800
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24999 0.09618 0.13413
O O_11_1 0.27527 0.14196 0.00000
O O_11_2 0.20966 0.00000 0.12660
O O_12_1 0.24001 0.16550 0.24256
O O_13_1 0.34577 0.08896 0.20910
Si Si2 0.25000 0.39467 0.36642
O O_22_1 0.27189 0.34535 0.50000
O O_22_2 0.24117 0.50000 0.37338
O O_24_1 0.15204 0.10469 0.29980
Si Si3 0.09575 0.35358 0.32295
O O_33_1 0.11470 0.35564 0.50000
O O_33_2 0.00000 0.38841 0.30628
O O_34_1 0.09426 0.25768 0.24973
Si Si4 0.09629 0.16093 0.17833
O O_44_1 0.11691 0.15833 0.00000
O O_44_2 0.00000 0.12712 0.19141

_iza_sc_Energy_eV_TO2 = 0.961739

_iza_sc_FrameworkDensity = 26.460190

_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 
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}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 43 15.894397266 15.720558776 9.679991374 0.249991966 0.096175700 0.134130591 0.249999491 0.394669058 0.366421055 0.095750925 0.353578756 0.322950906 0.096287147 0.160933965 0.178332540 0.275272919 0.141956455 0.209661683 0.126601303 0.240011982 0.165496486 0.242557859 0.345767225 0.088964811 0.209097610 0.271892624 0.345348239 0.241169380 0.373379000 0.152040155 0.104693051 0.299802597 0.114699548 0.355641304 0.388407062 0.306277826 0.094260118 0.257677125 0.249734504 0.116906100 0.158325446 0.127122197 0.191407904 0.961739314
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 12
# 0 20 0
# 0 22 0
# 0 3 1
# 0 3 2
# 1 21 1
# 1 23 1
# 1 3 3
# 2 21 2
# 2 24 2
# 2 0 3
# 3 20 3
# 3 24 3

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65_4_131917 Dupes Run TOTOPOL

CIF file