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CIF file

# This CIF file was created by TO_anneal version 1.009

data_57_2_8536_bgbmin.cif
# energy = 0.001939
#FD = 23.97 T-atoms/1000 Angstroms^3

_cell_length_a           5.0303
_cell_length_b           8.3618
_cell_length_c           15.8691
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29702 0.19333 0.09318
O O_11_1 0.20652 0.25000 0.00000
O O_12_1 0.28147 0.34414 0.15684
O O_12_2 0.10028 0.05300 0.12585
O O_12_3 0.40053 0.62602 0.09088
Si Si2 0.20577 0.53228 0.15581
O O_22_1 0.24085 0.60501 0.25000

_iza_sc_Energy_eV_TO2 = 0.001939

_iza_sc_FrameworkDensity = 23.970383

_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 5.030278767 8.361813453 15.869106786 0.297019781 0.193334630 0.093176019 0.205771057 0.532284676 0.155807989 0.206517473 0.281474969 0.344136379 0.156841713 0.100281760 0.052995317 0.125852370 0.400534166 0.626016525 0.090882039 0.240846461 0.605005368 0.001939500
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 7 0
# 0 0 1
# 0 19 1
# 0 21 1
# 1 15 1

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57_2_8536 Dupes Run TOTOPOL

CIF file