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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_741_bgbmin.cif
# energy = 0.746317
#FD = 23.31 T-atoms/1000 Angstroms^3

_cell_length_a           8.6747
_cell_length_b           6.8983
_cell_length_c           11.4704
_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 0.18180 0.55970 0.13474
O O_11_1 0.25000 0.68328 0.25000
O O_11_2 0.00000 0.51522 0.16332
O O_12_1 0.28680 0.33965 0.14680
O O_12_2 0.18521 0.31999 0.00000
Si Si2 0.33782 0.22485 0.03893
O O_22_1 0.31115 1.00000 0.00000
O O_22_2 0.50000 0.31325 0.00000

_iza_sc_Energy_eV_TO2 = 0.746317

_iza_sc_FrameworkDensity = 23.310193

_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

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

#MMJT_TO_anneal_parms 21 8.674709219 6.898267580 11.470415536 0.181801429 0.559701525 0.134738252 0.337817857 0.224848007 0.038925513 0.683278870 0.515216079 0.163315311 0.286796615 0.339648397 0.146801718 0.185206698 0.319992209 0.000000548 0.311151228 0.313253181 0.000001305 0.746316693
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 7 1
# 1 6 1
# 1 24 1

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53_2_741 Dupes Run TOTOPOL

CIF file