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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_556966_bgbmin.cif
# energy = 0.004201
#FD = 20.65 T-atoms/1000 Angstroms^3

_cell_length_a           12.9337
_cell_length_b           8.3399
_cell_length_c           8.9782
_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 0.30326 0.18490 0.02390
O O_11_1 0.33761 1.00000 0.00000
O O_12_1 0.18505 0.19234 0.08392
O O_12_2 0.12072 0.26840 0.35528
O O_13_1 0.31257 0.72132 0.13319
Si Si2 0.11841 0.31966 0.18113
O O_22_1 0.00000 0.32127 0.12208
O O_23_1 0.16814 0.49702 0.16215
Si Si3 0.25000 0.60966 0.25000

_iza_sc_Energy_eV_TO2 = 0.004201

_iza_sc_FrameworkDensity = 20.651845

_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 12.933700228 8.339901289 8.978162203 0.303262308 0.184901901 0.023901574 0.118409860 0.319660845 0.181132273 0.609655335 0.337605167 0.185052731 0.192340330 0.083917337 0.120716637 0.268401495 0.355283167 0.312567437 0.721322857 0.133186155 0.321270414 0.122079162 0.168137943 0.497020014 0.162154753 0.004200946
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 6
# 0 6 0
# 0 0 1
# 0 3 1
# 0 7 2
# 1 21 1
# 1 0 2

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53_3_556966 Dupes Run TOTOPOL

CIF file