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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_48318_bgbmin.cif
# energy = 0.001508
#FD = 20.94 T-atoms/1000 Angstroms^3

_cell_length_a           4.9210
_cell_length_b           10.1846
_cell_length_c           16.5535
_cell_angle_alpha        90.0000
_cell_angle_beta         27.4234
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25725 0.12720 0.64828
O O_12_1 0.06316 0.14911 0.60624
O O_12_2 0.93850 0.17214 0.48072
O O_12_3 0.80478 0.02696 0.31223
O O_12_4 0.83853 0.21372 0.81757
Si Si2 0.41267 0.15856 0.42860

_iza_sc_Energy_eV_TO2 = 0.001508

_iza_sc_FrameworkDensity = 20.936926

_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 22 4.921004306 10.184628375 16.553507352 0.478628250 0.257254129 0.127202467 0.648277489 0.412673281 0.158558995 0.428601551 0.063161595 0.149113290 0.606236179 0.938498465 0.172138713 0.480722703 0.804780669 0.026963160 0.312231137 0.838527780 0.213723221 0.817571250 0.001507513
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 0 1
# 0 3 1
# 0 13 1
# 0 22 1

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14_2_48318 Dupes Run TOTOPOL

CIF file