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	Li3CrPCO7	data_[Li6Cr2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	3.008	0.075	0.5489	0.0745
MP	KLuP2O7	data_[K4Lu4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Lu 1.2700 1.7500 1.0010 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 [7.6359] _cell_length_b [10.836...	5.212	0.0	0.6835	0.0
MP	Mg5(C2O9)2	data_[Mg10C8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [10.0796] _cell_length_b [9.1677] _cell_length_c [8.4036] _c...	0.174	0.372	0.0977	0.2424
MP	KAl2P2H5O11	data_[K4Al8P8H20O44] 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 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 ...	5.391	0.008	0.692	0.0128
MP	Y3Cr2(GaO4)3	data_[Y24Cr16Ga24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4502] _cell_length_b [1...	3.233	0.0	0.5661	0.0
MP	KBaHg2	data_[K2Ba2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.5523] _cell_length_b [14.4969] _cell_length_c [19.1174] _c...	0.161	0.955	0.0922	0.4422
MP	NaNd(WO4)2	data_[Na2Nd2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 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 [5.3750] _cell_length_b [5.3750]...	4.189	0.014	0.6291	0.0199
MP	LiVNiO4	data_[Li4V4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6610] _cell_length_b [8.6376...	0.017	0.008	0.0161	0.0128
MP	KLa5(CCl5)2	data_[K4La20C8Cl40] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6197] _cell_length_b [15....	1.954	0.0	0.45	0.0
MP	Mg2VP3O11	data_[Mg8V4P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [6.3277] _cell_length_b [7.176...	2.275	0.062	0.484	0.0643
MP	MoPO5	data_[Mo2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [6.2826] _cell_length_b [6.2826] _cell_length_c [4.6314] _cell_...	2.408	0.0	0.4969	0.0
MP	K3H3PtS2Br2O7	data_[K12H12Pt4S8Br8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	2.852	0.114	0.5363	0.1026
MP	CoTeO4	data_[Co1Te1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1902] _cell_length_b [3.0915] _cell_length_c [5.4697] _cell...	0.725	0.095	0.2599	0.0893
MP	CdO2	data_[Cd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.4047] _cell_length_b [5.4047] _cell_length_c [5.4047] _cell_angle_alpha [90.0000] _cell_ang...	1.254	0.056	0.3576	0.0594
MP	KYH4C4O9	data_[K1Y1H4C4O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [P1] _cell_length_a [6.2502]...	0.635	0.374	0.2392	0.2433
MP	Ho4C7	data_[Ho16C28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.6884] _cell_length_b [12.5369] _cell_length_c [13.7567] _cell_angle_alpha [90.0000] _ce...	0.751	0.0	0.2655	0.0
MP	Cs2ZnBr4	data_[Cs8Zn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4146] _cell_length_b [7.9450] _cell_length_c [13.9714] ...	3.835	0.0	0.6074	0.0
MP	Ba2BeS(OF)4	data_[Ba4Be2S2O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 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] _cell_length_a [6...	3.816	0.556	0.6062	0.3169
MP	K2H4PtC6S6(N3O)2	data_[K4H8Pt2C12S12N12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2...	1.552	0.207	0.4007	0.16
MP	KNd(WO4)2	data_[K4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 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 [10.3896] _cell_length_b [10.9035...	3.802	0.0	0.6053	0.0
MP	SnH6Cl4O3	data_[Sn4H24Cl16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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_1/c] _cell_length_a [6.5268] _cell_length_b [11...	3.412	0.002	0.579	0.0042
MP	Y2V2O7	data_[Y4V4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7200] _cell_length_b [9.5403] _cell_length_c [5.2431] _cell_an...	0.487	0.082	0.2015	0.0798
MP	Sr(SnAs)2	data_[Sr3Sn6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2805] _cell_length_b [4.2805] _cell_length_c [27.1750] _c...	0.009	0.0	0.0097	0.0
MP	Sm2MgS4	data_[Sm8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8388] _cell_length_b [3.9315] _cell_length_c [13.8125] _c...	1.953	0.092	0.4499	0.0871
MP	BaZnCl4	data_[Ba4Zn4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [7.3197] _cell_length_b [10.1422] _cell_length_c [9.7325] _...	4.63	0.0	0.6539	0.0
MP	TbAgH10C20(N3O4)2	data_[Tb4Ag4H40C80N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 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...	2.95	0.212	0.5442	0.1628
MP	Rb3LiZn2(MoO4)4	data_[Rb12Li4Zn8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_len...	4.027	0.002	0.6194	0.0042
MP	Cd(ClO2)2	data_[Cd8Cl16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [7.1667] _cell_length_b [13.2281] _cell_length_c [14.6...	0.074	0.53	0.0511	0.3072
MP	LiMn2(PO4)3	data_[Li4Mn8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.6102] _cell_length_b [8.4144...	0.569	0.022	0.223	0.0285
MP	H2CO	data_[H8C4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.0433] _cell_length_b [4.3171] _cell_length_c [6.7425] _cell_ang...	2.438	0.369	0.4998	0.2411
MP	Na3GaP8O23	data_[Na12Ga4P32O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [12.1203] _cell_length_b [1...	5.0	0.0	0.6731	0.0
MP	Cs2ScAuI6	data_[Cs8Sc4Au4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9181] _cell_length_b [11...	1.084	0.049	0.3297	0.0535
MP	K3Li3P6O19	data_[K18Li18P36O114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.2625] _cell_length_b [15.2...	0.0	0.086	0.0	0.0827
MP	Ba2VP2O9	data_[Ba8V4P8O36] 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 [C2/c] _cell_length_a [17.8627] _cell_length_b [5.5595]...	2.55	0.0	0.5101	0.0
MP	Tb3Se2ClO8	data_[Tb12Se8Cl4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4286] _cell_length_b [15....	4.086	0.0	0.623	0.0
MP	SnH21C7S4N(O3F)2	data_[Sn2H42C14S8N2O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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 0.7...	4.774	0.325	0.6616	0.2208
MP	NaV4Bi13O30	data_[Na8V32Bi104O240] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [20.1922] _cell_length_b [11....	2.814	0.0	0.5331	0.0
MP	Li2CuPO4	data_[Li8Cu4P4O16] 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 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 [5.1659] _cell_length_b [10.9...	1.592	0.066	0.406	0.0675
MP	Cs2NiO2	data_[Cs4Ni2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4949] _cell_length_b [4.4949] _cell_length_c [13.6303] _c...	2.634	0.0	0.5177	0.0
MP	KNaCu(Si2O5)2	data_[K2Na2Cu2Si8O20] 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 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 [P-1] _cell_length_a ...	0.819	0.009	0.2799	0.014
MP	AlTl(MoO4)2	data_[Al1Tl1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6431] _cell_length_b [5.64...	3.87	0.0	0.6097	0.0
MP	Ti4FeBi3O14	data_[Ti12Fe3Bi9O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2825] _cell_length_b [7.2...	1.273	0.084	0.3606	0.0813
MP	GdZnPO	data_[Gd6Zn6P6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9355] _cell_length_b [3.9355]...	0.576	0.0	0.2248	0.0
MP	Ho3Cu3Sb4	data_[Ho12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.5608] _cell_length_b [9.5608] _cell_length_c [9.5608]...	0.314	0.0	0.1495	0.0
MP	GaGeS4	data_[Ga8Ge8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [16.0366] _cell_length_b [16.0497] _cell_length_c [12.4306] _ce...	0.011	0.156	0.0114	0.1299
MP	NaMgF3	data_[Na4Mg4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5737] _cell_length_b [7.7681] _cell_length_c [5.4247] _cel...	6.753	0.0	0.7491	0.0
MP	Na2SnO3	data_[Na8Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.5941] _cell_length_b [5.5941] _cell_length_c [11.1842]...	2.258	0.021	0.4823	0.0275
MP	LiFeF3	data_[Li4Fe4F12] 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 [Cc] _cell_length_a [9.1348] _cell_length_b [5.2360] _cell_length_c [5.5866] _cell_...	3.587	0.024	0.5911	0.0305
MP	Li2TiMnO4	data_[Li2Ti1Mn1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2197] _cell_length_b [3.007...	0.4	0.08	0.1766	0.0783
MP	InP2H9(NO4)2	data_[In8P16H72N16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a ...	3.766	0.009	0.603	0.014
MP	Li4Ti(TeO4)3	data_[Li4Ti1Te3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.0656] _cell_length_b [8.8176...	1.641	0.03	0.4124	0.0364
MP	Li24Mn11CrO36	data_[Li48Mn22Cr2O72] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0124] _cell_length_b [8.6...	1.25	0.008	0.357	0.0128
MP	LuMn2O5	data_[Lu4Mn8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2298] _cell_length_b [8.4731] _cell_length_c [5.7615] _cel...	0.736	0.0	0.2623	0.0
MP	Ar	data_[Ar2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ar 3.24 0.7100 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9876] _cell_length_b [3.9876] _cell_length_c [6.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angl...	8.49	0.003	0.8077	0.0058
MP	Y2MgS4	data_[Y8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6284] _cell_length_b [3.8541] _cell_length_c [13.4852] _cel...	1.949	0.064	0.4495	0.0659
MP	FeAgO2	data_[Fe3Ag3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9478] _cell_length_b [2.9478] _cell_length_c [18.2711] _cell...	0.556	0.164	0.2197	0.1348
MP	Li2MnCoO4	data_[Li4Mn2Co2O8] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0599] _cell_length_b [5.1335...	1.131	0.022	0.3377	0.0285
MP	K2Er(NO3)5	data_[K8Er4N20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 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 [8.0991] _cell_length_b [12.19...	3.458	0.0	0.5823	0.0
MP	KNaLi2(SO4)2	data_[K4Na4Li8S8O32] 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 Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_leng...	5.413	0.0	0.6931	0.0
MP	Er2TeO2	data_[Er4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9015] _cell_length_b [3.9015] _cell_length_c [12.4122] _c...	0.603	0.0	0.2315	0.0
MP	Tb7RhI12	data_[Tb21Rh3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.7716] _cell_length_b [15.7716] _cell_length_c [10.9895] _...	0.166	0.0	0.0943	0.0
MP	Rb3Dy(PO4)2	data_[Rb3Dy1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7482] _cell_length_b [5.7482...	4.648	0.0	0.6549	0.0
MP	Sr2La6TiCu3O16	data_[Sr4La12Ti2Cu6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_lengt...	0.045	0.064	0.0347	0.0659
MP	SrLi4NiO4	data_[Sr8Li32Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [Pbca] _cell_length_a [5.1696] _cell_length_b [17....	2.726	0.086	0.5257	0.0827
MP	Tb3Ga5O12	data_[Tb24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4433] _cell_length_b [12.4433] _cell_length_c [12.4433...	3.486	0.0	0.5842	0.0
MP	NaFe2PbF9	data_[Na4Fe8Pb4F36] 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 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4375] _cell_length_b [12.5...	1.198	0.0	0.3487	0.0
MP	Li3Mn2(PO4)3	data_[Li12Mn8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.7140] _cell_length_b [8.759...	0.582	0.056	0.2263	0.0594
MP	Li7NbO6	data_[Li21Nb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.6103] _cell_length_b [5.6103] _cell_length_c [14.7742] _cel...	3.538	0.036	0.5878	0.042
MP	Cs2HgSe	data_[Cs4Hg2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.3957] _cell_length_b [14.3575] _cell_length_c [18.7752] ...	0.803	0.596	0.2766	0.3314
MP	Ca8H3N4	data_[Ca40H15N20] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1813] _cell_length_b [7.1830] _cell_length_c [29.6356] _cel...	0.477	0.052	0.1988	0.056
MP	Ho4GaSbS9	data_[Ho32Ga8Sb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [13.5069] _cell_length_b [13...	2.012	0.005	0.4565	0.0088
MP	CsH7O4	data_[Cs4H28O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [8.7720] _cell_length_b [6.0824] _cell_length_c [12.4611] _c...	4.752	0.0	0.6604	0.0
MP	CrP2O7	data_[Cr4P8O28] 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 [P2_1/c] _cell_length_a [8.6688] _cell_length_b [5.1588] _cell_length_c [13.2350] _ce...	0.303	0.033	0.1458	0.0392
MP	ZnH3CNO3	data_[Zn4H12C4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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_name_H-M [Pna2_1] _cell_length_a ...	3.683	0.0	0.5976	0.0
MP	Na3Fe2(AsO4)3	data_[Na24Fe16As24O96] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4262] _cell_length_b ...	2.274	0.0	0.4839	0.0
MP	CdPSe3	data_[Cd6P6Se18] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6275] _cell_length_b [6.6275] _cell_length_c [21.3660] _cel...	1.049	0.0	0.3236	0.0
MP	Eu2YTaO6	data_[Eu8Y4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4271] _cell_length_b [8.427...	0.536	0.065	0.2146	0.0667
MP	K5Se3	data_[K20Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.0407] _cell_length_b [13.0407] _cell_length_c [6.1905] _cell_angle_alpha [90.0000] _cell...	0.429	0.031	0.1852	0.0374
MP	Tm(CuTe)3	data_[Tm4Cu12Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.7260] _cell_length_b [7.5975] _cell_length_c [6.9061...	0.401	0.006	0.1769	0.0101
MP	K2ZnCr2(H2O5)2	data_[K8Zn4Cr8H16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...	2.696	0.002	0.5231	0.0042
MP	TlCr2FeO8	data_[Tl4Cr8Fe4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.8194] _cell_length_b [5.5...	2.025	0.012	0.4579	0.0176
MP	Li4TiO4	data_[Li32Ti8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2678] _cell_length_b [9.4244] _cell_length_c [9.4268] _cell...	3.321	0.078	0.5725	0.0768
MP	Li2Mn3P9O28	data_[Li2Mn3P9O28] 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 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 [7.0845] _cell_length_b [8.8893]...	1.075	0.049	0.3282	0.0535
MP	SbS2NCl6	data_[Sb2S4N2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.2752] _cell_length_b [8.1901...	1.665	0.128	0.4155	0.112
MP	MgH6(BrN)2	data_[Mg4H24Br8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [Pnma] _cell_length_a [6.0121] _cell_length_b [8.0468...	4.546	0.0	0.6494	0.0
MP	P2Pb3O8	data_[P4Pb6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/m] _cell_length_a [9.5436] _cell_length_b [5.6411] _cell_length_c [7.5810] _cell_...	3.297	0.035	0.5708	0.0411
MP	YZnAu2	data_[Y2Zn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.9481] _cell_length_b [12.0938] _cell_length_c [17.0029] _c...	0.422	1.717	0.1831	0.6087
MP	LiMnO2	data_[Li8Mn8O16] 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/c] _cell_length_a [8.2481] _cell_length_b [8.0191] _cell_length_c [6.1174] _cel...	1.427	0.062	0.3834	0.0643
MP	W(ClO)2	data_[W2Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [8.3222] _cell_length_b [3.8746] _cell_length_c [7.7243] _cell...	1.786	0.074	0.4305	0.0737
MP	LaAg(MoO4)2	data_[La2Ag2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4506] _cell_length_b [5.450...	2.597	0.0	0.5144	0.0
MP	LaSiBO5	data_[La3Si3B3O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [6.9238] _cell_length_b [6.9238...	4.298	0.0	0.6355	0.0
MP	LiSiBiO4	data_[Li4Si4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7913] _cell_length_b [6.8...	3.456	0.021	0.5821	0.0275
MP	Ti6Tl5AgSe27	data_[Ti12Tl10Ag2Se54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [13.4068] _cell_length_b ...	0.679	0.0	0.2495	0.0
MP	Li6Br3N	data_[Li96Br48N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [11.5244] _cell_length_b [11.6125] _cell_length_c [22.7899]...	2.273	0.014	0.4838	0.0199
MP	Li3NiPCO7	data_[Li12Ni4P4C4O28] 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 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_...	2.985	0.08	0.547	0.0783
MP	KAs4BrO6	data_[K1As4Br1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3471] _cell_length_b [5.347...	2.739	0.0	0.5268	0.0
MP	NaLiTiAl(PO4)3	data_[Na4Li4Ti4Al4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	2.575	0.027	0.5124	0.0335
MP	Y2O3	data_[Y32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7039] _cell_length_b [10.7039] _cell_length_c [10.7039] _cell_angle_alpha [90.0000] _cell_...	4.097	0.0	0.6236	0.0
MP	Ba2TeO	data_[Ba4Te2O2] 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 [P4/nmm] _cell_length_a [5.1237] _cell_length_b [5.1237] _cell_length_c [10.1629] _c...	1.783	0.0	0.4301	0.0
MP	La2TeO6	data_[La8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5551] _cell_length_b [9.5475] _cell_length_c [10.484...	2.962	0.0	0.5452	0.0

MP

Li3CrPCO7

data_[Li6Cr2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

3.008

0.075

0.5489

0.0745

MP

KLuP2O7

data_[K4Lu4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Lu 1.2700 1.7500 1.0010 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 [7.6359] _cell_length_b [10.836...

5.212

0.0

0.6835

0.0

MP

Mg5(C2O9)2

data_[Mg10C8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [10.0796] _cell_length_b [9.1677] _cell_length_c [8.4036] _c...

0.174

0.372

0.0977

0.2424

MP

KAl2P2H5O11

data_[K4Al8P8H20O44] 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 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 ...

5.391

0.008

0.692

0.0128

MP

Y3Cr2(GaO4)3

data_[Y24Cr16Ga24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4502] _cell_length_b [1...

3.233

0.0

0.5661

0.0

MP

KBaHg2

data_[K2Ba2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.5523] _cell_length_b [14.4969] _cell_length_c [19.1174] _c...

0.161

0.955

0.0922

0.4422

MP

NaNd(WO4)2

data_[Na2Nd2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 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 [5.3750] _cell_length_b [5.3750]...

4.189

0.014

0.6291

0.0199

MP

LiVNiO4

data_[Li4V4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6610] _cell_length_b [8.6376...

0.017

0.008

0.0161

0.0128

MP

KLa5(CCl5)2

data_[K4La20C8Cl40] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6197] _cell_length_b [15....

1.954

0.0

0.45

0.0

MP

Mg2VP3O11

data_[Mg8V4P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [6.3277] _cell_length_b [7.176...

2.275

0.062

0.484

0.0643

MP

MoPO5

data_[Mo2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [6.2826] _cell_length_b [6.2826] _cell_length_c [4.6314] _cell_...

2.408

0.0

0.4969

0.0

MP

K3H3PtS2Br2O7

data_[K12H12Pt4S8Br8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

2.852

0.114

0.5363

0.1026

MP

CoTeO4

data_[Co1Te1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1902] _cell_length_b [3.0915] _cell_length_c [5.4697] _cell...

0.725

0.095

0.2599

0.0893

MP

CdO2

data_[Cd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.4047] _cell_length_b [5.4047] _cell_length_c [5.4047] _cell_angle_alpha [90.0000] _cell_ang...

1.254

0.056

0.3576

0.0594

MP

KYH4C4O9

data_[K1Y1H4C4O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [P1] _cell_length_a [6.2502]...

0.635

0.374

0.2392

0.2433

MP

Ho4C7

data_[Ho16C28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.6884] _cell_length_b [12.5369] _cell_length_c [13.7567] _cell_angle_alpha [90.0000] _ce...

0.751

0.0

0.2655

0.0

MP

Cs2ZnBr4

data_[Cs8Zn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4146] _cell_length_b [7.9450] _cell_length_c [13.9714] ...

3.835

0.0

0.6074

0.0

MP

Ba2BeS(OF)4

data_[Ba4Be2S2O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 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] _cell_length_a [6...

3.816

0.556

0.6062

0.3169

MP

K2H4PtC6S6(N3O)2

data_[K4H8Pt2C12S12N12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2...

1.552

0.207

0.4007

0.16

MP

KNd(WO4)2

data_[K4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 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 [10.3896] _cell_length_b [10.9035...

3.802

0.0

0.6053

0.0

MP

SnH6Cl4O3

data_[Sn4H24Cl16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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_1/c] _cell_length_a [6.5268] _cell_length_b [11...

3.412

0.002

0.579

0.0042

MP

Y2V2O7

data_[Y4V4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7200] _cell_length_b [9.5403] _cell_length_c [5.2431] _cell_an...

0.487

0.082

0.2015

0.0798

MP

Sr(SnAs)2

data_[Sr3Sn6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2805] _cell_length_b [4.2805] _cell_length_c [27.1750] _c...

0.009

0.0

0.0097

0.0

MP

Sm2MgS4

data_[Sm8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8388] _cell_length_b [3.9315] _cell_length_c [13.8125] _c...

1.953

0.092

0.4499

0.0871

MP

BaZnCl4

data_[Ba4Zn4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [7.3197] _cell_length_b [10.1422] _cell_length_c [9.7325] _...

4.63

0.0

0.6539

0.0

MP

TbAgH10C20(N3O4)2

data_[Tb4Ag4H40C80N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 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...

2.95

0.212

0.5442

0.1628

MP

Rb3LiZn2(MoO4)4

data_[Rb12Li4Zn8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_len...

4.027

0.002

0.6194

0.0042

MP

Cd(ClO2)2

data_[Cd8Cl16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [7.1667] _cell_length_b [13.2281] _cell_length_c [14.6...

0.074

0.53

0.0511

0.3072

MP

LiMn2(PO4)3

data_[Li4Mn8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.6102] _cell_length_b [8.4144...

0.569

0.022

0.223

0.0285

MP

H2CO

data_[H8C4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.0433] _cell_length_b [4.3171] _cell_length_c [6.7425] _cell_ang...

2.438

0.369

0.4998

0.2411

MP

Na3GaP8O23

data_[Na12Ga4P32O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [12.1203] _cell_length_b [1...

5.0

0.0

0.6731

0.0

MP

Cs2ScAuI6

data_[Cs8Sc4Au4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9181] _cell_length_b [11...

1.084

0.049

0.3297

0.0535

MP

K3Li3P6O19

data_[K18Li18P36O114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.2625] _cell_length_b [15.2...

0.0

0.086

0.0

0.0827

MP

Ba2VP2O9

data_[Ba8V4P8O36] 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 [C2/c] _cell_length_a [17.8627] _cell_length_b [5.5595]...

2.55

0.0

0.5101

0.0

MP

Tb3Se2ClO8

data_[Tb12Se8Cl4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4286] _cell_length_b [15....

4.086

0.0

0.623

0.0

MP

SnH21C7S4N(O3F)2

data_[Sn2H42C14S8N2O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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 0.7...

4.774

0.325

0.6616

0.2208

MP

NaV4Bi13O30

data_[Na8V32Bi104O240] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [20.1922] _cell_length_b [11....

2.814

0.0

0.5331

0.0

MP

Li2CuPO4

data_[Li8Cu4P4O16] 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 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 [5.1659] _cell_length_b [10.9...

1.592

0.066

0.406

0.0675

MP

Cs2NiO2

data_[Cs4Ni2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4949] _cell_length_b [4.4949] _cell_length_c [13.6303] _c...

2.634

0.0

0.5177

0.0

MP

KNaCu(Si2O5)2

data_[K2Na2Cu2Si8O20] 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 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 [P-1] _cell_length_a ...

0.819

0.009

0.2799

0.014

MP

AlTl(MoO4)2

data_[Al1Tl1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6431] _cell_length_b [5.64...

3.87

0.0

0.6097

0.0

MP

Ti4FeBi3O14

data_[Ti12Fe3Bi9O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2825] _cell_length_b [7.2...

1.273

0.084

0.3606

0.0813

MP

GdZnPO

data_[Gd6Zn6P6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9355] _cell_length_b [3.9355]...

0.576

0.0

0.2248

0.0

MP

Ho3Cu3Sb4

data_[Ho12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.5608] _cell_length_b [9.5608] _cell_length_c [9.5608]...

0.314

0.0

0.1495

0.0

MP

GaGeS4

data_[Ga8Ge8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [16.0366] _cell_length_b [16.0497] _cell_length_c [12.4306] _ce...

0.011

0.156

0.0114

0.1299

MP

NaMgF3

data_[Na4Mg4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5737] _cell_length_b [7.7681] _cell_length_c [5.4247] _cel...

6.753

0.0

0.7491

0.0

MP

Na2SnO3

data_[Na8Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.5941] _cell_length_b [5.5941] _cell_length_c [11.1842]...

2.258

0.021

0.4823

0.0275

MP

LiFeF3

data_[Li4Fe4F12] 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 [Cc] _cell_length_a [9.1348] _cell_length_b [5.2360] _cell_length_c [5.5866] _cell_...

3.587

0.024

0.5911

0.0305

MP

Li2TiMnO4

data_[Li2Ti1Mn1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2197] _cell_length_b [3.007...

0.4

0.08

0.1766

0.0783

MP

InP2H9(NO4)2

data_[In8P16H72N16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a ...

3.766

0.009

0.603

0.014

MP

Li4Ti(TeO4)3

data_[Li4Ti1Te3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.0656] _cell_length_b [8.8176...

1.641

0.03

0.4124

0.0364

MP

Li24Mn11CrO36

data_[Li48Mn22Cr2O72] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0124] _cell_length_b [8.6...

1.25

0.008

0.357

0.0128

MP

LuMn2O5

data_[Lu4Mn8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2298] _cell_length_b [8.4731] _cell_length_c [5.7615] _cel...

0.736

0.0

0.2623

0.0

MP

Ar

data_[Ar2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ar 3.24 0.7100 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9876] _cell_length_b [3.9876] _cell_length_c [6.5384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angl...

8.49

0.003

0.8077

0.0058

MP

Y2MgS4

data_[Y8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6284] _cell_length_b [3.8541] _cell_length_c [13.4852] _cel...

1.949

0.064

0.4495

0.0659

MP

FeAgO2

data_[Fe3Ag3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9478] _cell_length_b [2.9478] _cell_length_c [18.2711] _cell...

0.556

0.164

0.2197

0.1348

MP

Li2MnCoO4

data_[Li4Mn2Co2O8] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0599] _cell_length_b [5.1335...

1.131

0.022

0.3377

0.0285

MP

K2Er(NO3)5

data_[K8Er4N20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 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 [8.0991] _cell_length_b [12.19...

3.458

0.0

0.5823

0.0

MP

KNaLi2(SO4)2

data_[K4Na4Li8S8O32] 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 Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_leng...

5.413

0.0

0.6931

0.0

MP

Er2TeO2

data_[Er4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9015] _cell_length_b [3.9015] _cell_length_c [12.4122] _c...

0.603

0.0

0.2315

0.0

MP

Tb7RhI12

data_[Tb21Rh3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.7716] _cell_length_b [15.7716] _cell_length_c [10.9895] _...

0.166

0.0

0.0943

0.0

MP

Rb3Dy(PO4)2

data_[Rb3Dy1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7482] _cell_length_b [5.7482...

4.648

0.0

0.6549

0.0

MP

Sr2La6TiCu3O16

data_[Sr4La12Ti2Cu6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_lengt...

0.045

0.064

0.0347

0.0659

MP

SrLi4NiO4

data_[Sr8Li32Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [Pbca] _cell_length_a [5.1696] _cell_length_b [17....

2.726

0.086

0.5257

0.0827

MP

Tb3Ga5O12

data_[Tb24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4433] _cell_length_b [12.4433] _cell_length_c [12.4433...

3.486

0.0

0.5842

0.0

MP

NaFe2PbF9

data_[Na4Fe8Pb4F36] 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 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4375] _cell_length_b [12.5...

1.198

0.0

0.3487

0.0

MP

Li3Mn2(PO4)3

data_[Li12Mn8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.7140] _cell_length_b [8.759...

0.582

0.056

0.2263

0.0594

MP

Li7NbO6

data_[Li21Nb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.6103] _cell_length_b [5.6103] _cell_length_c [14.7742] _cel...

3.538

0.036

0.5878

0.042

MP

Cs2HgSe

data_[Cs4Hg2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.3957] _cell_length_b [14.3575] _cell_length_c [18.7752] ...

0.803

0.596

0.2766

0.3314

MP

Ca8H3N4

data_[Ca40H15N20] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1813] _cell_length_b [7.1830] _cell_length_c [29.6356] _cel...

0.477

0.052

0.1988

0.056

MP

Ho4GaSbS9

data_[Ho32Ga8Sb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [13.5069] _cell_length_b [13...

2.012

0.005

0.4565

0.0088

MP

CsH7O4

data_[Cs4H28O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [8.7720] _cell_length_b [6.0824] _cell_length_c [12.4611] _c...

4.752

0.0

0.6604

0.0

MP

CrP2O7

data_[Cr4P8O28] 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 [P2_1/c] _cell_length_a [8.6688] _cell_length_b [5.1588] _cell_length_c [13.2350] _ce...

0.303

0.033

0.1458

0.0392

MP

ZnH3CNO3

data_[Zn4H12C4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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_name_H-M [Pna2_1] _cell_length_a ...

3.683

0.0

0.5976

0.0

MP

Na3Fe2(AsO4)3

data_[Na24Fe16As24O96] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4262] _cell_length_b ...

2.274

0.0

0.4839

0.0

MP

CdPSe3

data_[Cd6P6Se18] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6275] _cell_length_b [6.6275] _cell_length_c [21.3660] _cel...

1.049

0.0

0.3236

0.0

MP

Eu2YTaO6

data_[Eu8Y4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4271] _cell_length_b [8.427...

0.536

0.065

0.2146

0.0667

MP

K5Se3

data_[K20Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.0407] _cell_length_b [13.0407] _cell_length_c [6.1905] _cell_angle_alpha [90.0000] _cell...

0.429

0.031

0.1852

0.0374

MP

Tm(CuTe)3

data_[Tm4Cu12Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.7260] _cell_length_b [7.5975] _cell_length_c [6.9061...

0.401

0.006

0.1769

0.0101

MP

K2ZnCr2(H2O5)2

data_[K8Zn4Cr8H16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...

2.696

0.002

0.5231

0.0042

MP

TlCr2FeO8

data_[Tl4Cr8Fe4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.8194] _cell_length_b [5.5...

2.025

0.012

0.4579

0.0176

MP

Li4TiO4

data_[Li32Ti8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2678] _cell_length_b [9.4244] _cell_length_c [9.4268] _cell...

3.321

0.078

0.5725

0.0768

MP

Li2Mn3P9O28

data_[Li2Mn3P9O28] 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 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 [7.0845] _cell_length_b [8.8893]...

1.075

0.049

0.3282

0.0535

MP

SbS2NCl6

data_[Sb2S4N2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.2752] _cell_length_b [8.1901...

1.665

0.128

0.4155

0.112

MP

MgH6(BrN)2

data_[Mg4H24Br8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [Pnma] _cell_length_a [6.0121] _cell_length_b [8.0468...

4.546

0.0

0.6494

0.0

MP

P2Pb3O8

data_[P4Pb6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/m] _cell_length_a [9.5436] _cell_length_b [5.6411] _cell_length_c [7.5810] _cell_...

3.297

0.035

0.5708

0.0411

MP

YZnAu2

data_[Y2Zn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.9481] _cell_length_b [12.0938] _cell_length_c [17.0029] _c...

0.422

1.717

0.1831

0.6087

MP

LiMnO2

data_[Li8Mn8O16] 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/c] _cell_length_a [8.2481] _cell_length_b [8.0191] _cell_length_c [6.1174] _cel...

1.427

0.062

0.3834

0.0643

MP

W(ClO)2

data_[W2Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [8.3222] _cell_length_b [3.8746] _cell_length_c [7.7243] _cell...

1.786

0.074

0.4305

0.0737

MP

LaAg(MoO4)2

data_[La2Ag2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4506] _cell_length_b [5.450...

2.597

0.0

0.5144

0.0

MP

LaSiBO5

data_[La3Si3B3O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [6.9238] _cell_length_b [6.9238...

4.298

0.0

0.6355

0.0

MP

LiSiBiO4

data_[Li4Si4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7913] _cell_length_b [6.8...

3.456

0.021

0.5821

0.0275

MP

Ti6Tl5AgSe27

data_[Ti12Tl10Ag2Se54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [13.4068] _cell_length_b ...

0.679

0.0

0.2495

0.0

MP

Li6Br3N

data_[Li96Br48N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [11.5244] _cell_length_b [11.6125] _cell_length_c [22.7899]...

2.273

0.014

0.4838

0.0199

MP

Li3NiPCO7

data_[Li12Ni4P4C4O28] 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 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_...

2.985

0.08

0.547

0.0783

MP

KAs4BrO6

data_[K1As4Br1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3471] _cell_length_b [5.347...

2.739

0.0

0.5268

0.0

MP

NaLiTiAl(PO4)3

data_[Na4Li4Ti4Al4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

2.575

0.027

0.5124

0.0335

MP

Y2O3

data_[Y32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7039] _cell_length_b [10.7039] _cell_length_c [10.7039] _cell_angle_alpha [90.0000] _cell_...

4.097

0.0

0.6236

0.0

MP

Ba2TeO

data_[Ba4Te2O2] 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 [P4/nmm] _cell_length_a [5.1237] _cell_length_b [5.1237] _cell_length_c [10.1629] _c...

1.783

0.0

0.4301

0.0

MP

La2TeO6

data_[La8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5551] _cell_length_b [9.5475] _cell_length_c [10.484...

2.962

0.0

0.5452

0.0