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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_40900_bgbmin.cif
# energy = 0.826870
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           18.8508
_cell_length_b           3.1663
_cell_length_c           12.0629
_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 0.38950 0.50549 0.12363
O O_11_1 0.41059 1.00659 0.17513
O O_11_2 0.42152 0.50000 0.00000
O O_12_1 0.30481 0.50351 0.11196
Si Si2 0.23173 0.23908 0.12694
O O_22_1 0.25000 0.00819 0.25000
O O_22_2 0.22680 1.00000 0.00000
O O_23_1 0.15500 0.51306 0.15465
Si Si3 0.08028 0.73195 0.10449
O O_33_1 0.06378 0.50000 0.00000
O O_33_2 0.09492 1.00000 0.00000
O O_33_3 0.00000 0.74288 0.16445

_iza_sc_Energy_eV_TO2 = 0.826870

_iza_sc_FrameworkDensity = 33.333323

_iza_sc_avgTD10 = 1269.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 65 99 149 207 266 335 420 517 612 711 829 
1 4 12 27 46 74 116 171 224 286 363 450 543 639 753 872 
1 4 10 23 45 74 110 155 213 286 366 444 530 636 754 870

loop_
_iza_sc_VertexSymbols
4.5.4.7_{2}.5.0
5_{2}.10.6.8_{2}.6.10
4.6_{2}.4.7_{3}.6.8_{2}

#MMJT_TO_anneal_parms 28 18.850803156 3.166299619 12.062873064 0.389503629 0.505492929 0.123634078 0.231726616 0.239076151 0.126943076 0.080284346 0.731952612 0.104494278 0.410589254 1.006588706 0.175126566 0.421515389 0.304811970 0.503510140 0.111962019 0.008188383 0.226803593 0.154995368 0.513058726 0.154649343 0.063782901 0.094923760 0.742876173 0.164448908 0.826869546
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 1 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 6 1
# 1 0 2
# 2 7 2
# 2 8 2
# 2 21 2

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53_3_40900 Dupes Run TOTOPOL

CIF file