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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_269204_bgbmin.cif
# energy = 0.032125
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           14.1929
_cell_length_b           17.9815
_cell_length_c           7.0995
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25228 0.16143 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.15879 0.12767 0.09612
O O_13_1 0.34755 0.13054 0.09619
O O_14_1 0.24717 0.35774 0.22288
Si Si2 0.11117 0.08906 0.27669
O O_22_1 0.12588 0.00000 0.26518
O O_22_2 0.00000 0.10864 0.28087
O O_24_1 0.33953 0.37905 0.53513
Si Si3 0.38614 0.08527 0.27586
O O_33_1 0.34953 0.00000 0.26624
O O_33_2 0.50000 0.08688 0.27704
O O_34_1 0.15322 0.37554 0.53522
Si Si4 0.24755 0.33894 0.44727
O O_44_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.032125

_iza_sc_FrameworkDensity = 17.661347

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 38 14.192915237 17.981483335 7.099520890 0.252278284 0.161434515 0.000000008 0.111174640 0.089057330 0.276692232 0.386137876 0.085273004 0.275859183 0.247554839 0.338937617 0.447271020 0.158792964 0.127665034 0.096117120 0.347545948 0.130535436 0.096186448 0.247167206 0.357737108 0.222882401 0.125875085 0.265175983 0.108636734 0.280872044 0.339534642 0.379051967 0.535126091 0.349528880 0.266236830 0.086879223 0.277043469 0.153222923 0.375542109 0.535216619 0.032124565
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 0 1
# 0 0 2
# 0 13 3
# 1 23 1
# 1 25 1
# 1 14 3
# 2 23 2
# 2 26 2
# 2 14 3
# 3 14 3

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59_4_269204 Dupes Run TOTOPOL

CIF file