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1.48k
SLME
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norm_SLME
stringlengths
3
6
mp-561620
Ag3AsS3
data_[Ag24As8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0215] _cell_length_b [6.3540] _cell_length_c [16.9784] _...
9.27
0.2793
mp-622018
BAs5(Pb3O10)2
data_[B1As5Pb6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [7.3373] _cell_length_b [7.3373]...
0.0
0.0
mp-20014
AlVMoO7
data_[Al4V4Mo4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9620] _cell_length_b [5.451...
1.175
0.0354
mp-27445
As(IF2)3
data_[As2I6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8391] _cell_length_b [8.0131] _cell_length_c [10.4352] _cell_...
12.44
0.3748
mp-1102571
AgH3BrN
data_[Ag2H6Br2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.3750] _cell_length_b [6.128...
0.049
0.0015
mp-1191613
AsS2
data_[As8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.3376] _cell_length_b [10.2597] _cell_length_c [8.0918] _cell_angle_alpha [90.0000] _cell_a...
17.424
0.5249
mp-32537
Ag2W2O7
data_[Ag4W4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2108] _cell_length_b [7.2368] _cell_length_c [7.8089] _cell_a...
1.509
0.0455
mp-555332
BaCu(SiO3)2
data_[Ba4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.1864] _cell_length_b [7....
0.228
0.0069
mp-570858
AgCl
data_[Ag4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7418] _cell_length_b [11.1132] _cell_length_c [3.9240] _cell_angle_alpha [90.0000] _cell_...
0.457
0.0138
mp-1071955
AlPS4
data_[Al2P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.6637] _cell_length_b [5.9129] _cell_length_c [9.3059] _cell_a...
0.001
0.0
mp-16060
AgAuF4
data_[Ag4Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.7145] _cell_length_b [5.7145] _cell_length_c [10.7251] _...
10.158
0.306
mp-569052
AgSe3I
data_[Ag4Se12I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [15.0501] _cell_length_b [5.1016] _cell_length_c [8.2513] _ce...
12.877
0.388
mp-1203584
Ba2GaBiSe5
data_[Ba8Ga4Bi4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8413] _cell_length_b [9...
14.157
0.4265
mp-30103
AuF5
data_[Au8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2114] _cell_length_b [14.8913] _cell_length_c [4.7702] _cell_angle_alpha [90.0000] _cell_a...
6.434
0.1938
mp-545512
CaO
data_[Ca2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9920] _cell_length_b [3.9920] _cell_length_c [4.7848] _cell_angle_alpha [90.0000] _cell...
0.0
0.0
mp-9564
Ca(MgAs)2
data_[Ca1Mg2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3543] _cell_length_b [4.3543] _cell_length_c [7.1140] _c...
13.639
0.4109
mp-9297
Ba(AuO2)2
data_[Ba4Au8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [6.4956] _cell_length_b [6.4956] _cell_length_c [10.3010] _...
3.905
0.1176
mp-27821
Ag3P11
data_[Ag6P22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.0262] _cell_length_b [7.5814] _cell_length_c [6.6218] _cell_angle_alpha [90.0000] _cell_ang...
18.515
0.5578
mp-29839
Bi2SeO5
data_[Bi16Se8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [11.3971] _cell_length_b [16.3468] _cell_length_c [5.4942] _...
0.001
0.0
mp-16922
Ba2Sb3
data_[Ba16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0386] _cell_length_b [13.6753] _cell_length_c [16.0607] _cell_angle_alpha [90.0000] _...
14.76
0.4447
mp-1203387
Ba2GaSbSe5
data_[Ba8Ga4Sb4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8089] _cell_length_b [9...
15.084
0.4544
mp-568758
BiBr
data_[Bi16Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0180] _cell_length_b [4.2504] _cell_length_c [20.7539] _cell_angle_alpha [90.0000] _ce...
28.749
0.8661
mp-1202829
Ba2GaBiTe5
data_[Ba8Ga4Bi4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7119] _cell_length_b [9...
29.663
0.8937
mp-18520
BaVPO6
data_[Ba4V4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7213] _cell_length_b [10.037...
0.559
0.0168
mp-22665
AgAsPbS3
data_[Ag4As4Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1174] _cell_length_b [12...
20.283
0.6111
mp-23933
AlH3
data_[Al6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.4074] _cell_length_b [4.4074] _cell_length_c [11.7106] _cell_angle_alpha [90.0000] _cell_a...
0.448
0.0135
mp-5168
AlSiP3
data_[Al4Si4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8996] _cell_length_b [9.9065] _cell_length_c [6.1425] _cel...
6.778
0.2042
mp-8280
Ba(MgAs)2
data_[Ba1Mg2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4930] _cell_length_b [4.4930] _cell_length_c [7.7701] _c...
18.275
0.5506
mp-28395
B6P
data_[B36P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9794] _cell_length_b [5.9794] _cell_length_c [11.8277] _cell_angle_alpha [90.0000] _cell_ang...
0.609
0.0183
mp-9195
BaCuSeF
data_[Ba2Cu2Se2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2635] _cell_length_b [4.2...
16.26
0.4899
mp-558637
AgTeO3
data_[Ag8Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0246] _cell_length_b [11.8267] _cell_length_c [9.2212] _...
4.85
0.1461
mp-568443
Al2VCl8
data_[Al8V4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0264] _cell_length_b [7.9948] _cell_length_c [11.6703] _c...
1.046
0.0315
mp-556434
AgBi(PS3)2
data_[Ag2Bi2P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4432] _cell_length_b [7.3090]...
13.637
0.4109
mp-17009
Ba3Te2O9
data_[Ba6Te4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8962] _cell_length_b [5.8962] _cell_length_c [14.3750]...
0.009
0.0003
mp-9631
AlAgO2
data_[Al2Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8779] _cell_length_b [2.8779] _cell_length_c [12.2493] ...
0.219
0.0066
mp-5928
Al2CdS4
data_[Al4Cd2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.5897] _cell_length_b [5.5897] _cell_length_c [10.1721] _cell...
0.046
0.0014
mp-18421
Ba2Ga2S5
data_[Ba16Ga16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.5324] _cell_length_b [14.8652] _cell_length_c [8.6323] ...
0.133
0.004
mp-27384
AgIO3
data_[Ag8I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [15.2544] _cell_length_b [7.2394] _cell_length_c [5.6693] _ce...
0.045
0.0014
mp-557644
Ag2P2PbO7
data_[Ag4P4Pb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5062] _cell_length_b [7.1052]...
0.0
0.0
mp-510015
Ba2CoSi2O7
data_[Ba4Co2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [8.3192] _cell_length_b [8...
0.0
0.0
mp-30982
Ag2SO3
data_[Ag8S4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7179] _cell_length_b [8.1102] _cell_length_c [10.5031] _ce...
0.722
0.0218
mp-954
BaB6
data_[Ba1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2764] _cell_length_b [4.2764] _cell_length_c [4.2764] _cell_angle_alpha [90.0000] _cell_an...
0.0
0.0
mp-7394
BaAg2GeS4
data_[Ba2Ag4Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.8623] _cell_length_b [6.86...
4.455
0.1342
mp-27424
BaCu4S3
data_[Ba4Cu16S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9361] _cell_length_b [14.4842] _cell_length_c [10.1112] _...
14.853
0.4475
mp-18327
Ba2Tl2O5
data_[Ba8Tl8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0895] _cell_length_b [17.3730] _cell_length_c [6.3137] _ce...
11.932
0.3595
mp-2911
Ba3(SnP2)2
data_[Ba12Sn8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9449] _cell_length_b [19.4867] _cell_length_c [7.9510] ...
28.115
0.847
mp-31243
BaAs2
data_[Ba6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [6.6531] _cell_length_b [12.7485] _cell_length_c [8.1728] _cell_angle_alpha [90.0000] _cell_a...
25.652
0.7728
mp-14367
AsPO5
data_[As4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.5459] _cell_length_b [8.2128] _cell_length_c [8.4348] ...
0.044
0.0013
mp-4515
Ag3SbS3
data_[Ag18Sb6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [10.8723] _cell_length_b [10.8723] _cell_length_c [9.3377] _c...
10.903
0.3285
mp-1079029
Al2S3
data_[Al12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.0339] _cell_length_b [6.0339] _cell_length_c [16.3517] _cell_angle_alpha [90.0000] _cell_...
0.507
0.0153
mp-1095378
AsAuO4
data_[As4Au4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0477] _cell_length_b [5.8503] _cell_length_c [7.8534] _cel...
1.123
0.0338
mp-20546
Ba2In2O5
data_[Ba8In8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [16.8067] _cell_length_b [6.1501] _cell_length_c [6.0000] _ce...
6.098
0.1837
mp-1205081
Ba3GaSe4Cl
data_[Ba12Ga4Se16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9467] _cell_length_b [...
0.863
0.026
mp-20098
Ba2PbO4
data_[Ba4Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3396] _cell_length_b [4.3396] _cell_length_c [13.3643] _c...
8.832
0.2661
mp-27482
Ag4P2S7
data_[Ag16P8S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9519] _cell_length_b [6.6556] _cell_length_c [16.5334] _ce...
3.144
0.0947
mp-28288
BaGe2O5
data_[Ba8Ge16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.6168] _cell_length_b [10.0184] _cell_length_c [14.6123] _...
0.551
0.0166
mp-552098
Bi2SeO2
data_[Bi4Se2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8913] _cell_length_b [3.8913] _cell_length_c [12.2491] _c...
9.57
0.2883
mp-4198
Ag3PO4
data_[Ag6P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [6.0141] _cell_length_b [6.0141] _cell_length_c [6.0141] _cell_...
1.999
0.0602
mp-16433
Ca2Ga2O5
data_[Ca8Ga8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.7060] _cell_length_b [5.6492] _cell_length_c [5.4308] _ce...
0.086
0.0026
mp-4309
BaGa4S7
data_[Ba2Ga8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [14.8705] _cell_length_b [6.2653] _cell_length_c [5.9709] _...
0.86
0.0259
mp-18642
Ca(YS2)2
data_[Ca4Y8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9951] _cell_length_b [3.8986] _cell_length_c [13.1380] _cel...
6.346
0.1912
mp-16253
BaCaSi
data_[Ba4Ca4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5893] _cell_length_b [5.0820] _cell_length_c [9.1659] _ce...
21.665
0.6527
mp-28460
Br2O
data_[Br8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.2690] _cell_length_b [3.9899] _cell_length_c [6.9743] _cell_angle_alpha [90.0000] _cell_...
10.295
0.3102
mp-1101801
BaYCuSe3
data_[Ba4Y4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1916] _cell_length_b [14.1...
13.6
0.4097
mp-8977
Ca2PN3
data_[Ca16P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.1846] _cell_length_b [10.3204] _cell_length_c [11.2749] _ce...
0.029
0.0009
mp-27199
AuSeBr
data_[Au8Se8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9243] _cell_length_b [12.4579] _cell_length_c [7.5185] _c...
23.37
0.7041
mp-558151
Ag2PO3F
data_[Ag16P8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4438] _cell_length_b [5.6509]...
1.835
0.0553
mp-28192
AuSCl5
data_[Au4S4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1151] _cell_length_b [8.2851] _cell_length_c [13.1440] _...
5.846
0.1761
mp-23195
Bi2O3
data_[Bi8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [7.8400] _cell_length_b [7.8400] _cell_length_c [5.5788] _cell_angle_alpha [90.0000] _cell...
8.978
0.2705
mp-30037
AgIO4
data_[Ag4I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.4496] _cell_length_b [5.4496] _cell_length_c [12.1311] _ce...
15.882
0.4785
mp-947
Au2S
data_[Au4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.2740] _cell_length_b [5.2740] _cell_length_c [5.2740] _cell_angle_alpha [90.0000] _cell_an...
3.878
0.1168
mp-1079896
Ca2H6Ru
data_[Ca8H24Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1934] _cell_length_b [7.1934] _cell_length_c [7.1934] _ce...
0.044
0.0013
mp-1105406
BaP3
data_[Ba4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5878] _cell_length_b [7.8263] _cell_length_c [8.2292] _cell_angle_alpha [90.0000] _cell_...
17.07
0.5143
mp-27686
Cd2P2O7
data_[Cd4P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6339] _cell_length_b [6.6476] _cell_length_c [6.7887] _cell_a...
0.0
0.0
mp-568536
BaI2
data_[Ba3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.2478] _cell_length_b [9.2478] _cell_length_c [5.2445] _cell_angle_alpha [90.0000] _cell_an...
0.012
0.0004
mp-559470
AgPbBrO
data_[Ag2Pb2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0272] _cell_length_b [4.0...
25.434
0.7663
mp-554357
Ag4TeO5
data_[Ag32Te8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0048] _cell_length_b [6.2538] _cell_length_c [11.3218] _...
22.546
0.6793
mp-560493
Ba2V(CuS2)3
data_[Ba8V4Cu12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.2145] _cell_length_b [8.98...
28.171
0.8487
mp-1103722
Al2PbS4
data_[Al8Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [5.9330] _cell_length_b [10.4817] _cell_length_c [10.5234] _c...
1.336
0.0403
mp-1103228
BiIrSe
data_[Bi4Ir4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.3472] _cell_length_b [6.3472] _cell_length_c [6.3472] _c...
19.86
0.5983
mp-8885
BaCdS2
data_[Ba4Cd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4626] _cell_length_b [4.2259] _cell_length_c [14.2638] _cel...
7.828
0.2358
mp-1200759
Ba3GeS5
data_[Ba12Ge4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1540] _cell_length_b [9.6307] _cell_length_c [8.7099] _c...
2.783
0.0838
mp-1106265
Ba2YGaSe5
data_[Ba4Y2Ga2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4030] _cell_length_b [8.786...
5.109
0.1539
mp-555166
BaAg2SnS4
data_[Ba2Ag4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.8473] _cell_length_b [7.240...
7.723
0.2327
mp-20461
BaPbO3
data_[Ba4Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7169] _cell_length_b [8.6790] _cell_length_c [6.1311] _cel...
0.963
0.029
mp-557856
BCl(OF2)2
data_[B4Cl4O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.5303] _cell_length_b [8.8398] _c...
0.293
0.0088
mp-31070
As8S9
data_[As16S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.1523] _cell_length_b [9.9378] _cell_length_c [9.3867] _cell_angle_alpha [90.0000] _cell_...
9.964
0.3002
mp-17133
Ba3(AlN2)2
data_[Ba12Al8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [6.2459] _cell_length_b [10.2324] _cell_length_c [10.1424] _...
6.936
0.209
mp-13287
BaCuTeF
data_[Ba2Cu2Te2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4488] _cell_length_b [4.4...
17.407
0.5244
mp-1079666
Ba2CdAs2
data_[Ba8Cd4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6297] _cell_length_b [17.5773] _cell_length_c [8.1698] ...
26.225
0.7901
mp-568293
Ca3N2
data_[Ca12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.9404] _cell_length_b [6.1910] _cell_length_c [6.3364] _cell_angle_alpha [90.0000] _cell_an...
14.261
0.4297
mp-1102961
AlCdCl4
data_[Al2Cd2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6047] _cell_length_b [6.6144] _cell_length_c [9.5766] _cel...
0.567
0.0171
mp-561991
Ca3ScCoO6
data_[Ca18Sc6Co6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.2384] _cell_length_b [9.2...
0.0
0.0
mp-1188687
Ba2P7I
data_[Ba4P14I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4474] _cell_length_b [7.0227] _cell_length_c [12.1984] _ce...
9.821
0.2959
mp-1192595
Ba2SnSe4
data_[Ba8Sn4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6473] _cell_length_b [9.4076] _cell_length_c [12.5785]...
20.189
0.6082
mp-18571
BaCrO4
data_[Ba4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1531] _cell_length_b [5.5365] _cell_length_c [7.3643] _cel...
0.0
0.0
mp-9635
Ag2HgS2
data_[Ag4Hg2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.1981] _cell_length_b [7.9801] _cell_length_c [6.8231] _ce...
20.152
0.6071
mp-3159
Al2CdSe4
data_[Al4Cd2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8048] _cell_length_b [5.8048] _cell_length_c [10.8155] _ce...
4.343
0.1308
mp-1078443
As2Se3
data_[As8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1145] _cell_length_b [3.7372] _cell_length_c [9.6826] _cell_angle_alpha [90.0000] _cell...
28.032
0.8445
mp-28978
Ba2S3
data_[Ba8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.0946] _cell_length_b [6.0946] _cell_length_c [16.1511] _cell_angle_alpha [90.0000] _cell...
7.355
0.2216