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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650721_bgbmin.cif
# energy = 0.022280
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           6.8755
_cell_length_b           6.7609
_cell_length_c           6.8897
_cell_angle_alpha        137.9865
_cell_angle_beta         118.2067
_cell_angle_gamma        76.6811
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.04437 0.29959
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24018 0.23108 0.46789
O O_12_2 -0.06537 0.71647 -0.07452
O O_12_3 -0.19355 0.23208 0.29291
Si Si2 0.25095 0.44604 0.43780
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.022280

_iza_sc_FrameworkDensity = 21.633835

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 6.875480211 6.760945441 6.889686294 2.408319184 2.063096971 1.338337070 0.000000027 0.044374882 0.299585095 0.250945595 0.446041753 0.437795016 0.240175242 0.231082386 0.467889849 -0.065372366 0.716472270 -0.074518396 -0.193546673 0.232080256 0.292906554 0.022280046
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 9 1
# 0 13 1
# 1 22 1

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2_2_650721 Dupes Run TOTOPOL

CIF file