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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_100033_bgbmin.cif
# energy = 0.014326
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.3616
_cell_length_b           13.7105
_cell_length_c           7.0620
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17818 0.03388 0.22818
O O_11_1 0.50000 0.50000 0.28956
O O_11_2 0.19177 0.03660 0.00000
O O_12_1 0.21464 0.14177 0.31275
O O_13_1 0.30804 -0.04251 0.31209
Si Si2 0.30228 0.18462 0.50000
O O_23_1 0.29268 0.30252 0.50000
O O_23_2 -0.01278 0.34774 0.50000
Si Si3 0.16576 0.39148 0.50000

_iza_sc_Energy_eV_TO2 = 0.014326

_iza_sc_FrameworkDensity = 19.762807

_iza_sc_avgTD10 = 882.500

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

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

#MMJT_TO_anneal_parms 23 8.361607977 13.710504289 7.062006746 0.178177319 0.033876600 0.228177161 0.302275587 0.184622393 0.165764231 0.391475005 0.289560224 0.191774664 0.036597311 0.214639193 0.141769036 0.312748300 0.308041071 -0.042510536 0.312090895 0.292678144 0.302522807 -0.012777705 0.347742969 0.014326466
# Graph Descriptor
# 55
# 3
# 0 14 14 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 0 8 2
# 1 0 2
# 1 10 2

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55_3_100033 Dupes Run TOTOPOL

CIF file