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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_559996_bgbmin.cif
# energy = 0.005304
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           12.9699
_cell_length_b           8.3391
_cell_length_c           9.0454
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30232 0.68525 0.02478
O O_11_1 0.33549 0.50000 0.00000
O O_12_1 0.18561 0.69369 0.08913
O O_12_2 0.11980 0.76857 0.35818
O O_13_1 0.30979 0.22208 0.13161
Si Si2 0.11783 0.81989 0.18516
O O_22_1 0.00000 0.81885 0.12568
O O_23_1 0.16643 0.99787 0.16633
Si Si3 0.25000 0.11022 0.25000

_iza_sc_Energy_eV_TO2 = 0.005304

_iza_sc_FrameworkDensity = 20.443083

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6.6_{2}.6.6_{2}
4.8_{3}.4.8_{3}.4.8_{4}
4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 25 12.969893404 8.339138861 9.045363030 0.302319076 0.685254693 0.024778023 0.117830627 0.819887994 0.185162507 0.110220711 0.335488423 0.185611835 0.693687359 0.089126562 0.119798654 0.768568726 0.358177630 0.309788391 0.222081196 0.131609416 0.818847438 0.125682038 0.166427053 0.997874176 0.166333018 0.005304229
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 6
# 0 7 0
# 0 0 1
# 0 3 1
# 0 7 2
# 1 21 1
# 1 1 2

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53_3_559996 Dupes Run TOTOPOL

CIF file