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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_27895_bgbmin.cif
# energy = 0.150674
#FD = 25.50 T-atoms/1000 Angstroms^3

_cell_length_a           6.7351
_cell_length_b           12.7538
_cell_length_c           4.5943
_cell_angle_alpha        90.0000
_cell_angle_beta         127.3504
_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 0.23929 0.00189 0.44709
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.23376 0.10570 0.65365
O O_12_2 0.75926 0.10085 0.33301
Si Si2 0.99998 0.17657 0.55717
O O_22_1 0.99999 0.21402 0.88620

_iza_sc_Energy_eV_TO2 = 0.150674

_iza_sc_FrameworkDensity = 25.500766

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 6.735116157 12.753764428 4.594293466 2.222683368 0.239294665 0.001887429 0.447090514 0.999981189 0.176573998 0.557170907 0.233760264 0.105699821 0.653653318 0.759261579 0.100853016 0.333014453 0.999986136 0.214021069 0.886196592 0.150673595
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 13 0
# 0 6 1
# 0 13 1
# 1 18 1

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14_2_27895 Dupes Run TOTOPOL

CIF file