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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141_4_81899_bgbmin.cif
# energy = 0.725410
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.4053
_cell_length_b           12.4053
_cell_length_c           24.9526
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14918 0.13786 0.07436
O O_11_1 0.11981 0.25000 0.12500
O O_11_2 0.15270 0.15270 0.00000
O O_11_3 0.11085 0.00000 0.08470
O O_12_1 0.27179 0.12356 0.09557
Si Si2 0.39134 0.15789 0.08205
O O_22_1 0.50000 0.10361 0.10827
O O_23_1 0.39629 0.28426 0.07707
O O_24_1 0.39467 0.10777 0.02640
Si Si3 0.33464 0.38100 0.05406
O O_33_1 0.39482 0.39482 0.00000
O O_33_2 0.34381 0.50000 0.08207
O O_34_1 0.21798 0.33583 0.04654
Si Si4 0.10643 0.38331 0.03449
O O_44_1 0.10259 0.50000 0.06106
O O_44_2 0.00000 0.31260 0.04777

_iza_sc_Energy_eV_TO2 = 0.725410

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1459.250

loop_
_iza_sc_CoordinationSequence
1 4 12 31 62 106 166 237 317 412 521 638 766 909 1062 1224 
1 4 10 21 38 67 117 187 271 364 465 579 705 840 989 1153 
1 4 9 16 25 43 81 139 214 307 411 521 643 778 922 1077 
1 4 8 13 23 43 75 124 197 290 395 511 638 774 919 1074

loop_
_iza_sc_VertexSymbols
6.8_{2}.6_{3}.8_{2}.8_{2}.8_{2}
4.6_{2}.4.8_{4}.6_{2}.6_{2}
4.4.4.8_{3}.6.6_{2}
4.4.4.6.4.14_{2}

#MMJT_TO_anneal_parms 39 12.405308261 24.952620099 0.149178118 0.137862471 0.074360413 0.391336446 0.157885479 0.082050622 0.334639688 0.381003240 0.054064101 0.106431189 0.383305171 0.034493514 0.119806607 0.152702877 0.110854462 0.084701315 0.271789539 0.123556574 0.095572030 0.103610769 0.108271142 0.396294483 0.284262145 0.077068621 0.394666417 0.107765864 0.026403849 0.394815672 0.343813039 0.082071610 0.217982123 0.335834589 0.046538848 0.102594815 0.061055257 0.312599504 0.047766818 0.725409989
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 10 0
# 0 23 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 10 3
# 2 10 2
# 2 24 2
# 2 0 3
# 3 24 3
# 3 25 3

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141_4_81899 Dupes Run TOTOPOL

CIF file