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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_135289_bgbmin.cif
# energy = 0.206584
#FD = 17.54 T-atoms/1000 Angstroms^3

_cell_length_a           22.2539
_cell_length_b           8.2550
_cell_length_c           5.1339
_cell_angle_alpha        90.0000
_cell_angle_beta         104.7079
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06209 0.11502 0.26413
O O_11_1 0.00000 0.22679 0.25000
O O_11_2 0.06006 0.00000 0.50000
O O_12_1 0.12878 0.20337 0.38744
Si Si2 0.30310 0.38353 0.50000
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.20444 0.00001 0.26186

_iza_sc_Energy_eV_TO2 = 0.206584

_iza_sc_FrameworkDensity = 17.539501

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 22.253906870 8.255046067 5.133883362 1.827497740 0.062094300 0.115019814 0.264134023 0.303103338 0.383531347 0.499999308 0.226787234 0.060061037 0.000000075 0.499999084 0.128776708 0.203372115 0.387439222 0.204442980 0.000005327 0.261859297 0.206583876
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 19 0
# 0 18 1
# 1 18 1
# 1 21 1

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15_2_135289 Dupes Run TOTOPOL

CIF file