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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_94926_bgbmin.cif
# energy = 0.002053
#FD = 21.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.1506
_cell_length_b           14.1973
_cell_length_c           19.5966
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18866 0.23678 0.17173
O O_11_1 0.24885 0.25001 0.25000
O O_11_2 0.00000 0.20095 0.17067
O O_12_1 0.20303 0.33657 0.13210
O O_13_1 0.30358 0.15944 0.13443
Si Si2 0.31270 0.38595 0.07308
O O_22_1 0.50000 0.34785 0.07764
O O_23_1 0.26357 0.14001 0.00095
O O_23_2 0.31020 0.49917 0.08382
Si Si3 0.31402 0.08656 0.07100
O O_33_1 0.50000 0.04728 0.06484

_iza_sc_Energy_eV_TO2 = 0.002053

_iza_sc_FrameworkDensity = 21.167205

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536 
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540

loop_
_iza_sc_VertexSymbols
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}
4.6.6.6_{3}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 32 8.150629265 14.197305433 19.596596549 0.188657010 0.236779171 0.171731010 0.312704453 0.385947017 0.073081696 0.314019811 0.086562957 0.071003958 0.248853582 0.250013857 0.200951322 0.170670512 0.203030145 0.336567339 0.132098448 0.303582794 0.159440831 0.134434565 0.347851763 0.077637914 0.263566607 0.140009944 0.000945317 0.310198267 0.499169303 0.083823399 0.047277711 0.064838127 0.002053293
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 24 1
# 1 17 2
# 1 25 2
# 2 24 2

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63_3_94926 Dupes Run TOTOPOL

CIF file