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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14957_bgbmin.cif
# energy = 0.016697
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           4.8408
_cell_length_b           15.8931
_cell_length_c           5.1463
_cell_angle_alpha        90.0000
_cell_angle_beta         62.2330
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13461 0.09303 0.00125
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.51207 0.09172 0.81963
O O_12_2 0.03108 0.12281 0.33364
O O_12_3 0.00104 0.15800 0.84497
Si Si2 0.80455 0.15573 0.66192
O O_22_1 0.68033 0.25000 0.64996

_iza_sc_Energy_eV_TO2 = 0.016697

_iza_sc_FrameworkDensity = 22.834768

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 4.840803753 15.893057213 5.146346480 1.086170966 0.134612034 0.093025471 0.001252679 0.804547427 0.155727102 0.661923598 0.512067642 0.091722669 0.819629135 0.031080502 0.122813855 0.333637231 0.001035089 0.157999493 0.844971103 0.680329796 0.649964189 0.016696992
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 6 1
# 0 8 1
# 1 18 1

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11_2_14957 Dupes Run TOTOPOL

CIF file