c-bone/mpdb-2prop_clean · Datasets at Hugging Face

Database stringclasses 1 value	Reduced Formula stringlengths 1 25	CIF stringlengths 762 8.74k	Bandgap (eV) stringlengths 3 6	Energy Above Hull (eV) stringlengths 3 5	norm_Bandgap (eV) stringlengths 3 6	norm_Energy Above Hull (eV) stringlengths 3 6
MP	LiNiPO4	data_[Li8Ni8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.9834] _cell_length_b [16.7...	3.11	0.097	0.5568	0.0907
MP	Mg30MnCuO32	data_[Mg30Mn1Cu1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5393] _cell_length_b [8...	0.141	0.015	0.0835	0.021
MP	K16Zr12Se61	data_[K16Zr12Se61] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [12.7815] _cell_length_b [15.1043] _cell_length_c [15.5320] _...	1.346	0.0	0.3716	0.0
MP	CsCu2AsS3	data_[Cs8Cu16As8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.5444] _cell_length_b [10....	1.353	0.0	0.3727	0.0
MP	Ag2S	data_[Ag8S4] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3611] _cell_length_b [7.4018] _cell_length_c [8.1496] _cell_angle_alpha [90.0000] _cell_a...	1.001	0.029	0.3151	0.0354
MP	Sr2ZnSi2O7	data_[Sr4Zn2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 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 [8.0977] _cell_length_b [8...	3.899	0.0	0.6115	0.0
MP	MgMn3Te4	data_[Mg1Mn3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5448] _cell_length_b [4.5448] _cell_length_c [12.7850] _...	0.352	0.02	0.1618	0.0264
MP	TiNi(PO4)2	data_[Ti9Ni9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6098] _cell_length_b [8.6098]...	2.29	0.018	0.4855	0.0243
MP	Li2U3V2O15	data_[Li8U12V8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.4486] _cell_length_b [7.4...	2.278	0.0	0.4843	0.0
MP	KTa(GeO3)3	data_[K2Ta2Ge6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [7.0842] _cell_length_b [7.084...	3.518	0.015	0.5864	0.021
MP	KLaSi(CN2)4	data_[K2La2Si2C8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length...	3.678	0.0	0.5972	0.0
MP	PW4Cl11	data_[P4W16Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5624] _cell_length_b [10.0850] _cell_length_c [11.5333] _c...	0.611	0.0	0.2334	0.0
MP	ScHO2	data_[Sc4H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4486] _cell_length_b [3.2496] _cell_length_c [4.7655] _cell_...	4.486	0.0	0.6461	0.0
MP	Li2VSO4F3	data_[Li8V4S4O16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	2.254	0.091	0.4819	0.0864
MP	Tm(IO3)3	data_[Tm4I12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1442] _cell_length_b [8.5822] _cell_length_c [13.5029] _c...	3.525	0.0	0.5869	0.0
MP	BiSbTe2	data_[Bi3Sb3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3766] _cell_length_b [4.3766] _cell_length_c [25.1800] _c...	0.48	0.052	0.1996	0.056
MP	Co2(SO4)3	data_[Co12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.5972] _cell_length_b [8.5972] _cell_length_c [20.9828] _ce...	0.411	0.101	0.1799	0.0936
MP	Fe7O3F13	data_[Fe7O3F13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1675] _cell_length_b [6.1991] _cell_length_c [10.5987] _cell_a...	1.286	0.145	0.3626	0.123
MP	RbB(CN)4	data_[Rb4B4C16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.2983] _cell_length_b [7.298...	6.314	0.376	0.732	0.2442
MP	KNaSmTaO5	data_[K2Na2Sm2Ta2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length...	3.603	0.0	0.5922	0.0
MP	LiSbWO6	data_[Li4Sb4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [7.3331] _cell_length_b [7.33...	2.657	0.081	0.5197	0.079
MP	VOF	data_[V8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6789] _cell_length_b [5.6378] _cell_length_c [10.5428] _cell_ang...	1.133	0.072	0.3381	0.0722
MP	ZrC	data_[Zr4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1062] _cell_length_b [5.1062] _cell_length_c [5.1062] _cell_angle_alpha [90.0000] _cell_an...	0.478	0.613	0.199	0.3374
MP	Li2Mn3O6	data_[Li4Mn6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6243] _cell_length_b [2.8816] _cell_length_c [5.1728] _ce...	0.049	0.044	0.0371	0.0492
MP	SrMg2FeH8	data_[Sr1Mg2Fe1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5008] _cell_length_b [4.50...	1.724	0.0	0.4229	0.0
MP	Sr25Ti39O103	data_[Sr25Ti39O103] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6407] _cell_length_b [19.6036] _cell_length_c [30.0663]...	1.942	0.043	0.4487	0.0483
MP	Na6PbO5	data_[Na12Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.8286] _cell_length_b [7.8286] _cell_length_c [6.0221] _ce...	1.056	0.034	0.3249	0.0402
MP	LiDyS2	data_[Li1Dy1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9164] _cell_length_b [3.9164] _cell_length_c [5.3264] _ce...	0.303	0.076	0.1458	0.0752
MP	Bi3B7O12	data_[Bi6B14O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0434] _cell_length_b [9.1181] _cell_length_c [9.4426] _cell_...	0.586	0.079	0.2273	0.0775
MP	LuMoClO4	data_[Lu2Mo2Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9400] _cell_length_b [6.5007...	2.887	0.007	0.5391	0.0115
MP	LiCuF3	data_[Li4Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1746] _cell_length_b [5.2833] _cell_length_c [7.9188] _cell...	0.155	0.018	0.0896	0.0243
MP	LiMgAl3(SO4)6	data_[Li2Mg2Al6S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...	5.898	0.011	0.7147	0.0164
MP	Fe3BO5	data_[Fe6B2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.5878] _cell_length_b [3.1043] _cell_length_c [10.7973] _cell...	0.021	0.002	0.019	0.0042
MP	Na2NiH20C12(N2O3)6	data_[Na2Ni1H20C12N12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	2.998	0.03	0.5481	0.0364
MP	BaH4(CO3)2	data_[Ba4H16C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5620] _cell_length_b [11.16...	3.429	0.046	0.5802	0.0509
MP	La4S4Cl2O	data_[La16S16Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.3279] _cell_length_b [16....	2.747	0.014	0.5275	0.0199
MP	H5ClO6	data_[H20Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.1112] _cell_length_b [7.2547] _cell_length_c [10.8072...	5.365	0.003	0.6908	0.0058
MP	LiV(PO4)2	data_[Li2V2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [C2/m] _cell_length_a [7.9036] _cell_length_b [5.2418] ...	0.653	0.083	0.2435	0.0805
MP	Li3Fe4WO8	data_[Li6Fe8W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4714] _cell_length_b [6.162...	1.178	0.092	0.3455	0.0871
MP	MnP4	data_[Mn2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1098] _cell_length_b [5.8359] _cell_length_c [5.8655] _cell_angle_alpha [69.1899] _cell_angl...	0.437	0.001	0.1875	0.0024
MP	NaBH34(C3N)4	data_[Na2B2H68C24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [1...	4.188	0.156	0.6291	0.1299
MP	Na3Fe5O8	data_[Na12Fe20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7251] _cell_length_b [8.8531] _cell_length_c [8.8861] _cel...	1.156	0.081	0.3419	0.079
MP	Hg6S4Br3Cl	data_[Hg24S16Br12Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6774] _cell_length_b [9...	1.535	0.001	0.3984	0.0024
MP	Na9Ni7O16	data_[Na9Ni7O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9000] _cell_length_b [6.9763] _cell_length_c [7.9243] _cell...	0.106	0.033	0.0673	0.0392
MP	KAlCuF6	data_[K4Al4Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7372] _cell_length_b [7.1536...	0.081	0.003	0.0548	0.0058
MP	PBr2N	data_[P8Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [11.9192] _cell_length_b [11.9192] _cell_length_c [6.7849] _c...	3.003	0.0	0.5485	0.0
MP	Bi2IBr	data_[Bi24I12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3387] _cell_length_b [4.3626] _cell_length_c [31.1314] ...	0.194	0.035	0.1058	0.0411
MP	GdOF	data_[Gd6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8856] _cell_length_b [3.8856] _cell_length_c [19.4266] _cell_...	3.375	0.0	0.5764	0.0
MP	Li2(NiO2)5	data_[Li2Ni5O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9576] _cell_length_b [5.8800] _cell_length_c [7.4114] _cell...	0.473	0.063	0.1977	0.0651
MP	Cr2PO5	data_[Cr8P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5393] _cell_length_b [8.0900] _cell_length_c [7.1459] _cell_...	0.65	0.013	0.2428	0.0188
MP	Li2FeF4	data_[Li4Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.2574] _cell_length_b [8.6292] _cell_length_c [8.6115] _ce...	3.227	0.066	0.5656	0.0675
MP	CaLaGaO4	data_[Ca2La2Ga2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8527] _cell_length_b [3.852...	3.146	0.105	0.5595	0.0964
MP	AgCNO	data_[Ag4C4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5389] _cell_length_b [10.8578] ...	2.353	0.744	0.4917	0.3808
MP	Mg3AlFe(SiO4)3	data_[Mg6Al2Fe2Si6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...	2.451	0.196	0.501	0.1537
MP	TeSe2	data_[Te2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.7759] _cell_length_b [4.4341] _cell_length_c [5.3528] _cell_angle_alpha [90.0000] _cell_ang...	0.653	0.0	0.2435	0.0
MP	SrGdCoO4	data_[Sr2Gd2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7813] _cell_length_b [3.781...	0.813	0.045	0.2787	0.0501
MP	B	data_[B36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9000] _cell_length_b [4.9000] _cell_length_c [12.5510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_...	1.433	0.0	0.3843	0.0
MP	HgH4C12O3F8	data_[Hg2H8C24O6F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7....	3.476	0.305	0.5835	0.2112
MP	LiCuAu2	data_[Li2Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8023] _cell_length_b [10.5213] _cell_length_c [14.8759] _...	1.16	1.298	0.3425	0.5256
MP	Mn2Tl2(SO4)3	data_[Mn8Tl8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.3826] _cell_length_b [10....	4.373	0.0	0.6398	0.0
MP	As(IF3)2	data_[As4I8F24] 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 [C2/m] _cell_length_a [12.6472] _cell_length_b [10.3227] _cell_length_c [6.0332] _cel...	0.522	0.0	0.2109	0.0
MP	Lu2Be2GeO7	data_[Lu4Be4Ge2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.3458] _cell_length_b [7...	4.244	0.024	0.6323	0.0305
MP	NaPO3	data_[Na6P6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.0940] _cell_length_b [7.1840] _cell_length_c [8.0624] _cell_a...	5.119	0.0	0.679	0.0
MP	ScP(H2O3)2	data_[Sc4P4H16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4785] _cell_length_b [10.33...	4.903	0.0	0.6682	0.0
MP	Y13Ho3O24	data_[Y13Ho3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2575] _cell_length_b [9.2584] _cell_length_c [9.2601] _cell_a...	4.165	0.001	0.6277	0.0024
MP	KCo(N3O4)2	data_[K4Co4N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.8577] _cell_length_b [1...	0.765	0.709	0.2686	0.3697
MP	Nd20Mn20O59	data_[Nd20Mn20O59] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.4411] _cell_length_b [11.1734] _cell_length_c [13.0443] _c...	0.02	0.016	0.0183	0.0221
MP	Ca4MnFe11Si8(HO9)4	data_[Ca4Mn1Fe11Si8H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	0.569	0.021	0.223	0.0275
MP	Zn5(SiN3)2	data_[Zn20Si8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4b2] _cell_length_a [11.2626] _cell_length_b [11.2626] _cell_length_c [5.6585] ...	0.93	0.286	0.3019	0.2019
MP	TbAl3(BO3)4	data_[Tb4Al12B16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2748] _cell_length_b [9.38...	5.38	0.005	0.6915	0.0088
MP	Hg2NO4	data_[Hg8N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6690] _cell_length_b [6.8114] _cell_length_c [12.2100] _ce...	1.57	0.0	0.4031	0.0
MP	GaP2I9	data_[Ga8P16I72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.4786] _cell_length_b [18.8877] _cell_length_c [21.7135] _c...	1.742	0.0	0.4251	0.0
MP	BaAg(PO3)3	data_[Ba4Ag4P12O36] 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 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 [6.0722] _cell_length_b ...	3.244	0.0	0.5669	0.0
MP	Hf(BH4)4	data_[Hf1B4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.0089] _cell_length_b [6.0089] _cell_length_c [6.0089] _cell...	5.72	0.0	0.707	0.0
MP	Mg30CoCuO32	data_[Mg30Co1Cu1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5074] _cell_length_b [8...	0.427	0.026	0.1846	0.0325
MP	KBiH10C4O13	data_[K8Bi8H80C32O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a ...	3.046	0.04	0.5518	0.0456
MP	Rb2Cu(BrCl)2	data_[Rb8Cu4Br8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.5646] _cell_length_b [7....	0.137	0.0	0.0817	0.0
MP	Zr2H16SN3(O2F3)3	data_[Zr8H64S4N12O24F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...	4.079	0.002	0.6226	0.0042
MP	H12C4NClO4	data_[H48C16N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length...	5.687	0.582	0.7055	0.3264
MP	H48PtW6C8(NO)24	data_[H144Pt3W18C24N72O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	2.982	0.144	0.5468	0.1224
MP	RbSm3F10	data_[Rb8Sm24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0215] _cell_length_b [12.0215] _cell_length_c [12.0215]...	6.906	0.0	0.7548	0.0
MP	K4I2O9	data_[K8I4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2936] _cell_length_b [6.2936] _cell_length_c [15.7148] _ce...	1.918	0.0	0.4459	0.0
MP	Li5Fe3Cu2(PO4)6	data_[Li5Fe3Cu2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	0.133	0.085	0.0799	0.082
MP	RbVBP2HO9	data_[Rb4V4B4P8H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...	2.085	0.0	0.4644	0.0
MP	BaYF5	data_[Ba6Y6F30] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5474] _cell_length_b [8.7635] _cell_length_c [11.0193] _cell_...	6.965	0.036	0.757	0.042
MP	K3Co(CN)6	data_[K24Co8C48N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.4311] _cell_length_b [8.398...	3.968	0.073	0.6158	0.0729
MP	LaCu(WO4)2	data_[La2Cu2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 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 [7.3364] _cell_length_b [7.5537]...	1.439	0.022	0.3851	0.0285
MP	Fe6O5F7	data_[Fe12O10F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1863] _cell_length_b [6.6901] _cell_length_c [7.4048] _cell_...	1.416	0.107	0.3819	0.0978
MP	Na4MgV10(H11O13)4	data_[Na4Mg1V10H44O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a ...	1.042	0.056	0.3224	0.0594
MP	Fe23O25	data_[Fe23O25] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8175] _cell_length_b [6.8520] _cell_length_c [12.0689] _cell_angle_alpha [87.1163] _cell_a...	1.277	0.05	0.3612	0.0544
MP	Y2ZrWO8	data_[Y4Zr2W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2951] _cell_length_b [5.2951] _...	3.278	0.058	0.5694	0.061
MP	Li2V3CoO8	data_[Li24V36Co12O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [11.8886] _cell_length_b [11.8...	1.518	0.099	0.3961	0.0922
MP	B2CN2	data_[B12C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.5766] _cell_length_b [2.5766] _cell_length_c [31.4160] _cell_a...	1.015	0.467	0.3176	0.2827
MP	BaCu(SeO3)2	data_[Ba4Cu4Se8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4153] _cell_length_b [13...	0.705	0.021	0.2554	0.0275
MP	HoMoO4F	data_[Ho4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2519] _cell_length_b [12.4...	3.744	0.002	0.6016	0.0042
MP	Cs3Ti3Te11	data_[Cs12Ti12Te44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1345] _cell_length_b [16.1174] _cell_length_c [18.7...	0.079	0.0	0.0537	0.0
MP	KAuF4	data_[K4Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [6.1931] _cell_length_b [6.1931] _cell_length_c [11.5683] _ce...	2.075	0.0	0.4633	0.0
MP	BaY2F8	data_[Ba2Y4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4261] _cell_length_b [5.4261] _cell_length_c [13.5654] _cell_...	6.684	0.076	0.7465	0.0752
MP	Lu3AlO6	data_[Lu18Al6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0627] _cell_length_b [9.0627] _cell_length_c [10.5197] _ce...	4.582	0.027	0.6513	0.0335
MP	NbOF3	data_[Nb4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [5.6685] _cell_length_b [5.6685] _cell_length_c [9.7816] _cell_...	3.913	0.087	0.6124	0.0835

MP

LiNiPO4

data_[Li8Ni8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.9834] _cell_length_b [16.7...

3.11

0.097

0.5568

0.0907

MP

Mg30MnCuO32

data_[Mg30Mn1Cu1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5393] _cell_length_b [8...

0.141

0.015

0.0835

0.021

MP

K16Zr12Se61

data_[K16Zr12Se61] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [12.7815] _cell_length_b [15.1043] _cell_length_c [15.5320] _...

1.346

0.0

0.3716

0.0

MP

CsCu2AsS3

data_[Cs8Cu16As8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.5444] _cell_length_b [10....

1.353

0.0

0.3727

0.0

MP

Ag2S

data_[Ag8S4] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3611] _cell_length_b [7.4018] _cell_length_c [8.1496] _cell_angle_alpha [90.0000] _cell_a...

1.001

0.029

0.3151

0.0354

MP

Sr2ZnSi2O7

data_[Sr4Zn2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 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 [8.0977] _cell_length_b [8...

3.899

0.0

0.6115

0.0

MP

MgMn3Te4

data_[Mg1Mn3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5448] _cell_length_b [4.5448] _cell_length_c [12.7850] _...

0.352

0.02

0.1618

0.0264

MP

TiNi(PO4)2

data_[Ti9Ni9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6098] _cell_length_b [8.6098]...

2.29

0.018

0.4855

0.0243

MP

Li2U3V2O15

data_[Li8U12V8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.4486] _cell_length_b [7.4...

2.278

0.0

0.4843

0.0

MP

KTa(GeO3)3

data_[K2Ta2Ge6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [7.0842] _cell_length_b [7.084...

3.518

0.015

0.5864

0.021

MP

KLaSi(CN2)4

data_[K2La2Si2C8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length...

3.678

0.0

0.5972

0.0

MP

PW4Cl11

data_[P4W16Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5624] _cell_length_b [10.0850] _cell_length_c [11.5333] _c...

0.611

0.0

0.2334

0.0

MP

ScHO2

data_[Sc4H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4486] _cell_length_b [3.2496] _cell_length_c [4.7655] _cell_...

4.486

0.0

0.6461

0.0

MP

Li2VSO4F3

data_[Li8V4S4O16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

2.254

0.091

0.4819

0.0864

MP

Tm(IO3)3

data_[Tm4I12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1442] _cell_length_b [8.5822] _cell_length_c [13.5029] _c...

3.525

0.0

0.5869

0.0

MP

BiSbTe2

data_[Bi3Sb3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3766] _cell_length_b [4.3766] _cell_length_c [25.1800] _c...

0.48

0.052

0.1996

0.056

MP

Co2(SO4)3

data_[Co12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.5972] _cell_length_b [8.5972] _cell_length_c [20.9828] _ce...

0.411

0.101

0.1799

0.0936

MP

Fe7O3F13

data_[Fe7O3F13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1675] _cell_length_b [6.1991] _cell_length_c [10.5987] _cell_a...

1.286

0.145

0.3626

0.123

MP

RbB(CN)4

data_[Rb4B4C16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.2983] _cell_length_b [7.298...

6.314

0.376

0.732

0.2442

MP

KNaSmTaO5

data_[K2Na2Sm2Ta2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length...

3.603

0.0

0.5922

0.0

MP

LiSbWO6

data_[Li4Sb4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [7.3331] _cell_length_b [7.33...

2.657

0.081

0.5197

0.079

MP

VOF

data_[V8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6789] _cell_length_b [5.6378] _cell_length_c [10.5428] _cell_ang...

1.133

0.072

0.3381

0.0722

MP

ZrC

data_[Zr4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1062] _cell_length_b [5.1062] _cell_length_c [5.1062] _cell_angle_alpha [90.0000] _cell_an...

0.478

0.613

0.199

0.3374

MP

Li2Mn3O6

data_[Li4Mn6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6243] _cell_length_b [2.8816] _cell_length_c [5.1728] _ce...

0.049

0.044

0.0371

0.0492

MP

SrMg2FeH8

data_[Sr1Mg2Fe1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5008] _cell_length_b [4.50...

1.724

0.0

0.4229

0.0

MP

Sr25Ti39O103

data_[Sr25Ti39O103] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.6407] _cell_length_b [19.6036] _cell_length_c [30.0663]...

1.942

0.043

0.4487

0.0483

MP

Na6PbO5

data_[Na12Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.8286] _cell_length_b [7.8286] _cell_length_c [6.0221] _ce...

1.056

0.034

0.3249

0.0402

MP

LiDyS2

data_[Li1Dy1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9164] _cell_length_b [3.9164] _cell_length_c [5.3264] _ce...

0.303

0.076

0.1458

0.0752

MP

Bi3B7O12

data_[Bi6B14O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0434] _cell_length_b [9.1181] _cell_length_c [9.4426] _cell_...

0.586

0.079

0.2273

0.0775

MP

LuMoClO4

data_[Lu2Mo2Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9400] _cell_length_b [6.5007...

2.887

0.007

0.5391

0.0115

MP

LiCuF3

data_[Li4Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1746] _cell_length_b [5.2833] _cell_length_c [7.9188] _cell...

0.155

0.018

0.0896

0.0243

MP

LiMgAl3(SO4)6

data_[Li2Mg2Al6S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...

5.898

0.011

0.7147

0.0164

MP

Fe3BO5

data_[Fe6B2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.5878] _cell_length_b [3.1043] _cell_length_c [10.7973] _cell...

0.021

0.002

0.019

0.0042

MP

Na2NiH20C12(N2O3)6

data_[Na2Ni1H20C12N12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

2.998

0.03

0.5481

0.0364

MP

BaH4(CO3)2

data_[Ba4H16C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5620] _cell_length_b [11.16...

3.429

0.046

0.5802

0.0509

MP

La4S4Cl2O

data_[La16S16Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.3279] _cell_length_b [16....

2.747

0.014

0.5275

0.0199

MP

H5ClO6

data_[H20Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.1112] _cell_length_b [7.2547] _cell_length_c [10.8072...

5.365

0.003

0.6908

0.0058

MP

LiV(PO4)2

data_[Li2V2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [C2/m] _cell_length_a [7.9036] _cell_length_b [5.2418] ...

0.653

0.083

0.2435

0.0805

MP

Li3Fe4WO8

data_[Li6Fe8W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4714] _cell_length_b [6.162...

1.178

0.092

0.3455

0.0871

MP

MnP4

data_[Mn2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1098] _cell_length_b [5.8359] _cell_length_c [5.8655] _cell_angle_alpha [69.1899] _cell_angl...

0.437

0.001

0.1875

0.0024

MP

NaBH34(C3N)4

data_[Na2B2H68C24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [1...

4.188

0.156

0.6291

0.1299

MP

Na3Fe5O8

data_[Na12Fe20O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7251] _cell_length_b [8.8531] _cell_length_c [8.8861] _cel...

1.156

0.081

0.3419

0.079

MP

Hg6S4Br3Cl

data_[Hg24S16Br12Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6774] _cell_length_b [9...

1.535

0.001

0.3984

0.0024

MP

Na9Ni7O16

data_[Na9Ni7O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9000] _cell_length_b [6.9763] _cell_length_c [7.9243] _cell...

0.106

0.033

0.0673

0.0392

MP

KAlCuF6

data_[K4Al4Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7372] _cell_length_b [7.1536...

0.081

0.003

0.0548

0.0058

MP

PBr2N

data_[P8Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [11.9192] _cell_length_b [11.9192] _cell_length_c [6.7849] _c...

3.003

0.0

0.5485

0.0

MP

Bi2IBr

data_[Bi24I12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3387] _cell_length_b [4.3626] _cell_length_c [31.1314] ...

0.194

0.035

0.1058

0.0411

MP

GdOF

data_[Gd6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8856] _cell_length_b [3.8856] _cell_length_c [19.4266] _cell_...

3.375

0.0

0.5764

0.0

MP

Li2(NiO2)5

data_[Li2Ni5O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9576] _cell_length_b [5.8800] _cell_length_c [7.4114] _cell...

0.473

0.063

0.1977

0.0651

MP

Cr2PO5

data_[Cr8P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5393] _cell_length_b [8.0900] _cell_length_c [7.1459] _cell_...

0.65

0.013

0.2428

0.0188

MP

Li2FeF4

data_[Li4Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.2574] _cell_length_b [8.6292] _cell_length_c [8.6115] _ce...

3.227

0.066

0.5656

0.0675

MP

CaLaGaO4

data_[Ca2La2Ga2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8527] _cell_length_b [3.852...

3.146

0.105

0.5595

0.0964

MP

AgCNO

data_[Ag4C4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5389] _cell_length_b [10.8578] ...

2.353

0.744

0.4917

0.3808

MP

Mg3AlFe(SiO4)3

data_[Mg6Al2Fe2Si6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...

2.451

0.196

0.501

0.1537

MP

TeSe2

data_[Te2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.7759] _cell_length_b [4.4341] _cell_length_c [5.3528] _cell_angle_alpha [90.0000] _cell_ang...

0.653

0.0

0.2435

0.0

MP

SrGdCoO4

data_[Sr2Gd2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7813] _cell_length_b [3.781...

0.813

0.045

0.2787

0.0501

MP

B

data_[B36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9000] _cell_length_b [4.9000] _cell_length_c [12.5510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_...

1.433

0.0

0.3843

0.0

MP

HgH4C12O3F8

data_[Hg2H8C24O6F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7....

3.476

0.305

0.5835

0.2112

MP

LiCuAu2

data_[Li2Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8023] _cell_length_b [10.5213] _cell_length_c [14.8759] _...

1.16

1.298

0.3425

0.5256

MP

Mn2Tl2(SO4)3

data_[Mn8Tl8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.3826] _cell_length_b [10....

4.373

0.0

0.6398

0.0

MP

As(IF3)2

data_[As4I8F24] 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 [C2/m] _cell_length_a [12.6472] _cell_length_b [10.3227] _cell_length_c [6.0332] _cel...

0.522

0.0

0.2109

0.0

MP

Lu2Be2GeO7

data_[Lu4Be4Ge2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.3458] _cell_length_b [7...

4.244

0.024

0.6323

0.0305

MP

NaPO3

data_[Na6P6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.0940] _cell_length_b [7.1840] _cell_length_c [8.0624] _cell_a...

5.119

0.0

0.679

0.0

MP

ScP(H2O3)2

data_[Sc4P4H16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4785] _cell_length_b [10.33...

4.903

0.0

0.6682

0.0

MP

Y13Ho3O24

data_[Y13Ho3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2575] _cell_length_b [9.2584] _cell_length_c [9.2601] _cell_a...

4.165

0.001

0.6277

0.0024

MP

KCo(N3O4)2

data_[K4Co4N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.8577] _cell_length_b [1...

0.765

0.709

0.2686

0.3697

MP

Nd20Mn20O59

data_[Nd20Mn20O59] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.4411] _cell_length_b [11.1734] _cell_length_c [13.0443] _c...

0.02

0.016

0.0183

0.0221

MP

Ca4MnFe11Si8(HO9)4

data_[Ca4Mn1Fe11Si8H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

0.569

0.021

0.223

0.0275

MP

Zn5(SiN3)2

data_[Zn20Si8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4b2] _cell_length_a [11.2626] _cell_length_b [11.2626] _cell_length_c [5.6585] ...

0.93

0.286

0.3019

0.2019

MP

TbAl3(BO3)4

data_[Tb4Al12B16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2748] _cell_length_b [9.38...

5.38

0.005

0.6915

0.0088

MP

Hg2NO4

data_[Hg8N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6690] _cell_length_b [6.8114] _cell_length_c [12.2100] _ce...

1.57

0.0

0.4031

0.0

MP

GaP2I9

data_[Ga8P16I72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.4786] _cell_length_b [18.8877] _cell_length_c [21.7135] _c...

1.742

0.0

0.4251

0.0

MP

BaAg(PO3)3

data_[Ba4Ag4P12O36] 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 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 [6.0722] _cell_length_b ...

3.244

0.0

0.5669

0.0

MP

Hf(BH4)4

data_[Hf1B4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.0089] _cell_length_b [6.0089] _cell_length_c [6.0089] _cell...

5.72

0.0

0.707

0.0

MP

Mg30CoCuO32

data_[Mg30Co1Cu1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5074] _cell_length_b [8...

0.427

0.026

0.1846

0.0325

MP

KBiH10C4O13

data_[K8Bi8H80C32O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a ...

3.046

0.04

0.5518

0.0456

MP

Rb2Cu(BrCl)2

data_[Rb8Cu4Br8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.5646] _cell_length_b [7....

0.137

0.0

0.0817

0.0

MP

Zr2H16SN3(O2F3)3

data_[Zr8H64S4N12O24F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...

4.079

0.002

0.6226

0.0042

MP

H12C4NClO4

data_[H48C16N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length...

5.687

0.582

0.7055

0.3264

MP

H48PtW6C8(NO)24

data_[H144Pt3W18C24N72O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

2.982

0.144

0.5468

0.1224

MP

RbSm3F10

data_[Rb8Sm24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0215] _cell_length_b [12.0215] _cell_length_c [12.0215]...

6.906

0.0

0.7548

0.0

MP

K4I2O9

data_[K8I4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2936] _cell_length_b [6.2936] _cell_length_c [15.7148] _ce...

1.918

0.0

0.4459

0.0

MP

Li5Fe3Cu2(PO4)6

data_[Li5Fe3Cu2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

0.133

0.085

0.0799

0.082

MP

RbVBP2HO9

data_[Rb4V4B4P8H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...

2.085

0.0

0.4644

0.0

MP

BaYF5

data_[Ba6Y6F30] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5474] _cell_length_b [8.7635] _cell_length_c [11.0193] _cell_...

6.965

0.036

0.757

0.042

MP

K3Co(CN)6

data_[K24Co8C48N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.4311] _cell_length_b [8.398...

3.968

0.073

0.6158

0.0729

MP

LaCu(WO4)2

data_[La2Cu2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 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 [7.3364] _cell_length_b [7.5537]...

1.439

0.022

0.3851

0.0285

MP

Fe6O5F7

data_[Fe12O10F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1863] _cell_length_b [6.6901] _cell_length_c [7.4048] _cell_...

1.416

0.107

0.3819

0.0978

MP

Na4MgV10(H11O13)4

data_[Na4Mg1V10H44O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a ...

1.042

0.056

0.3224

0.0594

MP

Fe23O25

data_[Fe23O25] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8175] _cell_length_b [6.8520] _cell_length_c [12.0689] _cell_angle_alpha [87.1163] _cell_a...

1.277

0.05

0.3612

0.0544

MP

Y2ZrWO8

data_[Y4Zr2W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2951] _cell_length_b [5.2951] _...

3.278

0.058

0.5694

0.061

MP

Li2V3CoO8

data_[Li24V36Co12O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [11.8886] _cell_length_b [11.8...

1.518

0.099

0.3961

0.0922

MP

B2CN2

data_[B12C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.5766] _cell_length_b [2.5766] _cell_length_c [31.4160] _cell_a...

1.015

0.467

0.3176

0.2827

MP

BaCu(SeO3)2

data_[Ba4Cu4Se8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4153] _cell_length_b [13...

0.705

0.021

0.2554

0.0275

MP

HoMoO4F

data_[Ho4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2519] _cell_length_b [12.4...

3.744

0.002

0.6016

0.0042

MP

Cs3Ti3Te11

data_[Cs12Ti12Te44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1345] _cell_length_b [16.1174] _cell_length_c [18.7...

0.079

0.0

0.0537

0.0

MP

KAuF4

data_[K4Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [6.1931] _cell_length_b [6.1931] _cell_length_c [11.5683] _ce...

2.075

0.0

0.4633

0.0

MP

BaY2F8

data_[Ba2Y4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4261] _cell_length_b [5.4261] _cell_length_c [13.5654] _cell_...

6.684

0.076

0.7465

0.0752

MP

Lu3AlO6

data_[Lu18Al6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0627] _cell_length_b [9.0627] _cell_length_c [10.5197] _ce...

4.582

0.027

0.6513

0.0335

MP

NbOF3

data_[Nb4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [5.6685] _cell_length_b [5.6685] _cell_length_c [9.7816] _cell_...

3.913

0.087

0.6124

0.0835