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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_774772_bgbmin.cif
# energy = 0.025453
#FD = 18.04 T-atoms/1000 Angstroms^3

_cell_length_a           14.3798
_cell_length_b           7.0005
_cell_length_c           8.8092
_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 0.14535 0.50852 0.18322
O O_11_1 0.25000 0.51277 0.25000
O O_11_2 0.14963 0.50000 0.00000
O O_12_1 0.09197 0.70143 0.23412
O O_13_1 0.09231 0.32128 0.24718
Si Si2 0.50000 0.77872 0.17973
O O_23_1 0.50000 0.00877 0.18311
O O_23_2 0.50000 0.29746 -0.00648
Si Si3 0.50000 0.23828 0.17082

_iza_sc_Energy_eV_TO2 = 0.025453

_iza_sc_FrameworkDensity = 18.042844

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 22 14.379844652 7.000453831 8.809162236 0.145352847 0.508515444 0.183223105 0.778723273 0.179733854 0.238277698 0.170820742 0.512770434 0.149631509 0.091971567 0.701426130 0.234120303 0.092308474 0.321280204 0.247180159 0.008767844 0.183108159 0.297459301 -0.006478069 0.025452914
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 6
# 0 3 0
# 0 7 0
# 0 3 1
# 0 3 2
# 1 1 2
# 1 7 2

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53_3_774772 Dupes Run TOTOPOL

CIF file