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CIF file

# This CIF file was created by TO_anneal version 1.009

data_51_2_121_bgbmin.cif
# energy = 0.000917
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           14.1385
_cell_length_b           8.0901
_cell_length_c           7.0653
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01284 0.18808 0.21486
O O_11_1 0.00000 0.25434 1.00000
O O_11_2 0.05235 0.00000 0.21122
O O_12_1 0.08751 0.30553 0.32538
O O_12_2 0.08831 0.19318 0.67713
Si Si2 0.14217 0.31187 0.52688
O O_22_1 0.14265 0.50000 0.60590
O O_22_2 0.25000 0.24826 0.49931

_iza_sc_Energy_eV_TO2 = 0.000917

_iza_sc_FrameworkDensity = 19.798619

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 14.138509030 8.090069374 7.065277616 0.012842912 0.188082023 0.214859036 0.142167367 0.311866943 0.526879577 0.254340277 0.052345959 0.211222695 0.087509384 0.305529464 0.325379713 0.088309755 0.193180263 0.677131699 0.142653534 0.605899642 0.248257352 0.499305492 0.000917242
# Graph Descriptor
# 51
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 10 1
# 1 21 1
# 1 24 1

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51_2_121 Dupes Run TOTOPOL

CIF file