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CIF file

# This CIF file was created by TO_anneal version 1.009

data_58_2_498_bgbmin.cif
# energy = 0.116547
#FD = 20.84 T-atoms/1000 Angstroms^3

_cell_length_a           8.9908
_cell_length_b           4.8329
_cell_length_c           13.2519
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_Int_Tables_number 58

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17744 0.00000 0.20647
O O_11_1 0.50000 0.50000 0.27229
O O_11_2 0.24414 0.31432 0.20542
O O_12_1 0.29133 0.32888 0.39828
Si Si2 0.38625 0.26541 0.50000
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.116547

_iza_sc_FrameworkDensity = 20.839929

_iza_sc_avgTD10 = 935.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 118 155 199 245 291 348 411 475 541 
1 4 10 20 38 61 84 115 162 199 226 287 372 413 438 537

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.6_{3}.4.6_{3}.6_{2}.10_{6}

#MMJT_TO_anneal_parms 15 8.990753807 4.832937553 13.251887057 0.177437321 0.000000015 0.206465915 0.386246474 0.265411482 0.272288798 0.244141544 0.314318824 0.205419080 0.291325256 0.328884285 0.398276992 0.116546864
# Graph Descriptor
# 58
# 2
# 0 14 
# 5
# 0 1 0
# 0 5 0
# 0 6 1
# 1 3 1
# 1 4 1

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58_2_498 Dupes Run TOTOPOL

CIF file