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	BaMg2H8Ru	data_[Ba2Mg4H16Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [4.9696] _cell_length_b [...	1.911	0.0	0.4451	0.0
MP	LiCoPO4	data_[Li2Co2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [5.1690] _cell_length_b [5.1690]...	2.927	0.049	0.5424	0.0535
MP	TaCrO4	data_[Ta2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5501] _cell_length_b [6.6825] _cell_length_c [3.0936] _cell...	1.089	0.023	0.3306	0.0295
MP	Pb(ClO3)2	data_[Pb8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.8750] _cell_length_b [12.7297] _cell_length_c [7.7603] _...	4.334	0.0	0.6375	0.0
MP	LiV(PO4)2	data_[Li4V4P8O32] 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/c] _cell_length_a [8.8600] _cell_length_b [4.6927] ...	1.354	0.07	0.3728	0.0706
MP	C4O5F6	data_[C16O20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.0710] _cell_length_b [7.8137] _cell_length_c [20.9347] _ce...	5.01	0.131	0.6736	0.114
MP	Rb2MgH8(CO5)2	data_[Rb4Mg2H16C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 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_...	4.772	0.0	0.6615	0.0
MP	Y2W2O9	data_[Y4W4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7351] _cell_length_b [7.1289] _cell_length_c [7.4652] _cell_ang...	3.188	0.07	0.5627	0.0706
MP	Li3MnCr3O8	data_[Li6Mn2Cr6O16] 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/m] _cell_length_a [10.2540] _cell_length_b [5.8...	0.568	0.119	0.2228	0.106
MP	MnPO4	data_[Mn12P12O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4589] _cell_length_b [7.1546] _cell_length_c [16.8514] _...	0.07	0.07	0.0489	0.0706
MP	Ca(BeN)2	data_[Ca4Be8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.5576] _cell_length_b [5.5576] _cell_length_c [6.9134] _ce...	2.077	0.0	0.4635	0.0
MP	UH42C14S7Cl4O7	data_[U4H168C56S28Cl16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	0.223	0.188	0.1171	0.1491
MP	DyY7O12	data_[Dy4Y28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [10.7030] _cell_length_b [10.7039] _cell_length_c [10.70...	4.189	0.001	0.6291	0.0024
MP	Fe3Se3O10	data_[Fe6Se6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3324] _cell_length_b [8.3330] _cell_length_c [8.6128] _cell...	1.112	0.124	0.3345	0.1093
MP	Pr3SiSe2N3	data_[Pr54Si18Se36N54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [19.1390] _cell_length_b [1...	2.09	0.0	0.4649	0.0
MP	Hf2Bi2O7	data_[Hf8Bi8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.8816] _cell_length_b [10.8505] _cell_length_c [7.7174] _cel...	2.937	0.0	0.5432	0.0
MP	Ca2Si5N8	data_[Ca16Si40N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7105] _cell_length_b [13.6960] _cell_length_c [10.6606] ...	3.738	0.005	0.6012	0.0088
MP	Li4Mn5O9F	data_[Li8Mn10O18F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8513] _cell_length_b [2.8974]...	0.618	0.066	0.2351	0.0675
MP	CeSe2	data_[Ce48Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [31.5952] _cell_length_b [8.5183] _cell_length_c [40.6106] _cell_angle_alpha [90.0000] _cell...	0.945	0.543	0.3047	0.3121
MP	LiMnP2O7	data_[Li2Mn2P4O14] 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 [6.2183] _cell_length_b [6.2969]...	0.461	0.06	0.1943	0.0626
MP	Cs2Ti(Si2O5)3	data_[Cs8Ti4Si24O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.1896] _cell_length_b [7.63...	3.509	0.0	0.5858	0.0
MP	TaGaN2	data_[Ta16Ga16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6988] _cell_length_b [11.8481] _cell_length_c [16.1966] ...	1.124	0.354	0.3366	0.2343
MP	Li3MnO3	data_[Li12Mn4O12] 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 [P4_2/mnm] _cell_length_a [9.1340] _cell_length_b [9.1340] _cell_length_c [3.5360]...	1.552	0.017	0.4007	0.0232
MP	Bi2Mo2O9	data_[Bi16Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.0292] _cell_length_b [10.9861] _cell_length_c [17.076...	2.88	0.0	0.5386	0.0
MP	LiCaH3	data_[Li6Ca6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2111] _cell_length_b [5.2111] _cell_length_c [12.4273] _ce...	2.555	0.021	0.5106	0.0275
MP	KHo2CuS4	data_[K4Ho8Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9423] _cell_length_b [13.473...	1.036	0.0	0.3213	0.0
MP	Cs4PbO3	data_[Cs16Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [11.9316] _cell_length_b [7.4936] _cell_length_c [12.1098] _...	1.686	0.003	0.4181	0.0058
MP	TaCr3(CuS4)2	data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.0796] _cell_length_b [5....	0.144	0.071	0.0848	0.0714
MP	FeCo9O20	data_[Fe1Co9O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [4.9229] _cell_length_b [7.5276] _cell_length_c [9.7926] _cell...	0.302	0.044	0.1454	0.0492
MP	Li6Zn3(PS4)4	data_[Li24Zn12P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.3084] _cell_length_b [11.58...	2.457	0.01	0.5016	0.0152
MP	Cu2SnS3	data_[Cu8Sn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.6935] _cell_length_b [11.5943] _cell_length_c [6.7232] _cell...	0.018	0.0	0.0168	0.0
MP	V17Fe7(PbO11)4	data_[V17Fe7Pb4O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9213] _cell_length_b [10.2279...	0.191	0.04	0.1046	0.0456
MP	B5H11N2	data_[B40H88N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6941] _cell_length_b [10.3679] _cell_length_c [9.9115] _cel...	3.887	0.113	0.6107	0.1019
MP	BiP3(PbO4)3	data_[Bi4P12Pb12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [Cc] _cell_length_a [10.5874] _cell_length_b [14.95...	3.699	0.0	0.5986	0.0
MP	LaGaGe2O7	data_[La4Ga4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4392] _cell_length_b [6....	3.196	0.009	0.5633	0.014
MP	H7C2N4ClO5	data_[H28C8N16Cl4O20] 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_1/c] _cell_length_a...	4.934	0.43	0.6698	0.2675
MP	Pr2(MoO4)3	data_[Pr8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [10.7389] _cell_length_b [10.7685] _cell_length_c [11.0712] ...	3.777	0.016	0.6037	0.0221
MP	Ba2GeS4	data_[Ba8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0949] _cell_length_b [6.9017] _cell_length_c [12.5905] _ce...	2.285	0.0	0.485	0.0
MP	NbCu3Te4	data_[Nb1Cu3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.9826] _cell_length_b [5.9826] _cell_length_c [5.9826] _c...	0.917	0.0	0.2994	0.0
MP	VGeO4	data_[V4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.3171] _cell_length_b [11.6288] _cell_length_c [4.7273] _cell...	1.005	0.158	0.3158	0.1311
MP	Ba6Pr2Fe4O15	data_[Ba24Pr8Fe16O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.0385] _cell_length_b [20....	2.369	0.0	0.4932	0.0
MP	Lu2H16S3O20	data_[Lu8H64S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.7701] _cell_length_b [6.620...	0.746	0.333	0.2645	0.2246
MP	Zr2N2O	data_[Zr16N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.7085] _cell_length_b [5.5304] _cell_length_c [10.4466] _cell_...	1.988	0.081	0.4538	0.079
MP	Na7Au5S6	data_[Na28Au20S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.6268] _cell_length_b [7.1455] _cell_length_c [22.6703] ...	2.347	0.003	0.4911	0.0058
MP	K3BiSe3	data_[K12Bi4Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.9626] _cell_length_b [9.9626] _cell_length_c [9.9626] _c...	2.076	0.0	0.4634	0.0
MP	LiCd2Ni	data_[Li2Cd4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.7504] _cell_length_b [11.8314] _cell_length_c [16.4867] ...	0.108	1.317	0.0683	0.5298
MP	C3S2ClO2F3	data_[C12S8Cl4O8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	3.634	0.144	0.5943	0.1224
MP	H6CNCl	data_[H24C4N4Cl4] 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 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [8.7473] _cell_length_b [6.7140] ...	4.901	0.065	0.6681	0.0667
MP	CuPNO5	data_[Cu4P4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 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 [8.6541] _cell_length_b [7.6284...	0.355	0.142	0.1628	0.1211
MP	K2Nd2Ti3O10	data_[K8Nd8Ti12O40] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [5.5030] _cell_length_b [29.88...	2.268	0.02	0.4833	0.0264
MP	Cs2TeI6	data_[Cs8Te4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0657] _cell_length_b [12.0657] _cell_length_c [12.0657] ...	1.388	0.0	0.3778	0.0
MP	Li2TiFeO4	data_[Li8Ti4Fe4O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8818] _cell_length_b [5.9016...	0.095	0.078	0.0619	0.0768
MP	Fe3(PO8)2	data_[Fe6P4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [10.9987] _cell_length_b [14.3260] _cell_length_c [4.4374] _cel...	0.019	0.403	0.0176	0.256
MP	Nd4PdO7	data_[Nd8Pd2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9732] _cell_length_b [7.3178] _cell_length_c [8.0154] _cell...	0.958	0.018	0.3071	0.0243
MP	HgP14Pb	data_[Hg4P56Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.4238] _cell_length_b [9.9051] _cell_length_c [11.0818] _c...	1.348	0.0	0.3719	0.0
MP	HfCrCuS4	data_[Hf4Cr4Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0615] _cell_length_b [7.0494...	0.595	0.137	0.2295	0.1179
MP	Li5Co2Ni3O10	data_[Li5Co2Ni3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0257] _cell_length_b [5.0617...	0.488	0.018	0.2018	0.0243
MP	LiAlSi2H2O7	data_[Li2Al2Si4H4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	2.865	0.588	0.5373	0.3286
MP	TiNF	data_[Ti4N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [35.4917] _cell_length_b [35.5866] _cell_length_c [24.6511] _cell_...	0.871	2.348	0.2904	0.7085
MP	Sr10Mg3Fe2(MoO6)5	data_[Sr20Mg6Fe4Mo10O60] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_lengt...	0.34	0.003	0.158	0.0058
MP	CuSbSe2	data_[Cu4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4567] _cell_length_b [4.0345] _cell_length_c [14.9286] _c...	0.499	0.0	0.2048	0.0
MP	LiSb(PO3)4	data_[Li8Sb8P32O96] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [10.0662] _cell_length_b [11...	3.485	0.084	0.5841	0.0813
MP	Na2FeO3	data_[Na8Fe4O12] 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 [Cmcm] _cell_length_a [9.9712] _cell_length_b [6.2956] _cell_length_c [6.3199] _cel...	0.051	0.093	0.0383	0.0879
MP	RbNd(WO4)2	data_[Rb4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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/c] _cell_length_a [11.0418] _cell_length_b [10.91...	3.387	0.0	0.5773	0.0
MP	Mn3Fe2Sb3O16	data_[Mn6Fe4Sb6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5859] _cell_length_b [6.029...	0.397	0.108	0.1757	0.0985
MP	Ho7C2I12N	data_[Ho14C4I24N2] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.8634] _cell_length_b [10.5554]...	1.261	0.0	0.3587	0.0
MP	HgTe2(OF5)2	data_[Hg4Te8O8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.4576] _cell_length_b [9.099...	2.479	0.0	0.5036	0.0
MP	PWC5Br3O5	data_[P4W4C20Br12O20] 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 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	2.001	0.554	0.4553	0.3162
MP	Be2C	data_[Be8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3277] _cell_length_b [4.3277] _cell_length_c [4.3277] _cell_angle_alpha [90.0000] _cell_an...	1.164	0.0	0.3432	0.0
MP	Ba2B5ClO9	data_[Ba8B20Cl4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [11.7244] _cell_length_b [11.7...	5.243	0.0	0.685	0.0
MP	TmTlSe2	data_[Tm3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1396] _cell_length_b [4.1396] _cell_length_c [23.4267] _c...	1.188	0.0	0.3471	0.0
MP	KPr(PO3)4	data_[K4Pr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 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 [8.0318] _cell_length_b [12.7080...	5.349	0.001	0.6901	0.0024
MP	KCuSe	data_[K2Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1938] _cell_length_b [4.1938] _cell_length_c [9.8071] _...	0.176	0.0	0.0985	0.0
MP	VSiO4	data_[V24Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.2112] _cell_length_b [11.2112] _cell_length_c [11.2112] ...	0.883	0.437	0.2928	0.2704
MP	Li3Ti2(NiO4)2	data_[Li6Ti4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1988] _cell_length_b [5.8...	0.615	0.065	0.2344	0.0667
MP	Li2Mn4P4O15	data_[Li16Mn32P32O120] 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/c] _cell_length_a [10.6767] _cell_length_b [1...	3.092	0.071	0.5554	0.0714
MP	Rb4SnO3	data_[Rb16Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.8162] _cell_length_b [19.9109] _cell_length_c [6.8982] _cel...	1.511	0.0	0.3952	0.0
MP	Ba2ZnTeO6	data_[Ba8Zn4Te4O24] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2630] _cell_length_b [8.2...	0.444	0.0	0.1895	0.0
MP	Li2MnAl2O6	data_[Li8Mn4Al8O24] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.4927] _cell_length_b [4.96...	1.967	0.084	0.4515	0.0813
MP	Li7Mn7P6(O8F)3	data_[Li14Mn14P12O48F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_...	2.965	0.075	0.5454	0.0745
MP	BaSbSe2F	data_[Ba4Sb4Se8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3148] _cell_length_b [6.4505...	1.334	0.004	0.3698	0.0073
MP	Na4MoO5	data_[Na16Mo4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7289] _cell_length_b [10.1254] _cell_length_c [10.1565] _c...	2.925	0.0	0.5422	0.0
MP	Tb2(WO4)3	data_[Tb8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [10.5163] _cell_length_b [10.5571] _cell_length_c [10.8077] _c...	4.373	0.052	0.6398	0.056
MP	Sr7Y6OF30	data_[Sr21Y18O3F90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [14.6304] _cell_length_b [14.6304...	5.053	0.0	0.6758	0.0
MP	Cs2KMoF6	data_[Cs8K4Mo4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4147] _cell_length_b [9.414...	4.112	0.0	0.6245	0.0
MP	Mo2SeS3	data_[Mo4Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2205] _cell_length_b [3.2205] _cell_length_c [36.3760] _cel...	0.504	0.014	0.2061	0.0199
MP	DyPS4	data_[Dy16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.8016] _cell_length_b [10.8016] _cell_length_c [19.097...	2.16	0.0	0.4723	0.0
MP	Mg3SiO6	data_[Mg12Si4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4643] _cell_length_b [8.9659] _cell_length_c [4.8026] _c...	0.096	0.155	0.0624	0.1293
MP	Na4Bi2O5	data_[Na16Bi8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7439] _cell_length_b [6.1857] _cell_length_c [16.2046] ...	2.692	0.066	0.5227	0.0675
MP	ZnFe(SiO3)2	data_[Zn4Fe4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P-1] _cell_length_a [5.3817] _cell_length_b [6.850...	2.905	0.031	0.5406	0.0374
MP	BaHfS3	data_[Ba4Hf4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8035] _cell_length_b [3.8835] _cell_length_c [14.5150] _ce...	0.866	0.008	0.2894	0.0128
MP	UTl2(TeO4)2	data_[U2Tl4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5913] _cell_length_b [8.1882]...	1.842	0.003	0.4371	0.0058
MP	Fe4O3F5	data_[Fe8O6F10] 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 [P2_1/m] _cell_length_a [4.8457] _cell_length_b [6.2142] _cell_length_c [9.6547] _cel...	0.308	0.12	0.1474	0.1067
MP	LiTa3O8	data_[Li8Ta24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7815] _cell_length_b [8.9989] _cell_length_c [16.9835] ...	2.409	0.025	0.497	0.0315
MP	Cs6OsN4	data_[Cs12Os2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [9.6859] _cell_length_b [9.6859] _cell_length_c [11.1174]...	0.058	0.091	0.0423	0.0864
MP	MnCdF5	data_[Mn4Cd4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0372] _cell_length_b [6.4132] _cell_length_c [9.0600] _c...	0.766	0.004	0.2688	0.0073
MP	AlS2NCl4	data_[Al4S8N4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4781] _cell_length_b [7.588...	2.12	0.041	0.4681	0.0465
MP	CeSe2	data_[Ce136Se272] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [33.6756] _cell_length_b [33.6756] _cell_length_c [33.6756] _cell_angle_alpha [90.0000]...	0.98	0.553	0.3112	0.3158
MP	Ca2Se4O11	data_[Ca8Se16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.0528] _cell_length_b [7.1749] _cell_length_c [12.1757] _ce...	0.593	0.132	0.229	0.1146
MP	NaFe(TeO3)2	data_[Na8Fe8Te16O48] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.9218] _cell_length_b [13....	2.15	0.0	0.4712	0.0

MP

BaMg2H8Ru

data_[Ba2Mg4H16Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [4.9696] _cell_length_b [...

1.911

0.0

0.4451

0.0

MP

LiCoPO4

data_[Li2Co2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [5.1690] _cell_length_b [5.1690]...

2.927

0.049

0.5424

0.0535

MP

TaCrO4

data_[Ta2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5501] _cell_length_b [6.6825] _cell_length_c [3.0936] _cell...

1.089

0.023

0.3306

0.0295

MP

Pb(ClO3)2

data_[Pb8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.8750] _cell_length_b [12.7297] _cell_length_c [7.7603] _...

4.334

0.0

0.6375

0.0

MP

LiV(PO4)2

data_[Li4V4P8O32] 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/c] _cell_length_a [8.8600] _cell_length_b [4.6927] ...

1.354

0.07

0.3728

0.0706

MP

C4O5F6

data_[C16O20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.0710] _cell_length_b [7.8137] _cell_length_c [20.9347] _ce...

5.01

0.131

0.6736

0.114

MP

Rb2MgH8(CO5)2

data_[Rb4Mg2H16C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 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_...

4.772

0.0

0.6615

0.0

MP

Y2W2O9

data_[Y4W4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7351] _cell_length_b [7.1289] _cell_length_c [7.4652] _cell_ang...

3.188

0.07

0.5627

0.0706

MP

Li3MnCr3O8

data_[Li6Mn2Cr6O16] 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/m] _cell_length_a [10.2540] _cell_length_b [5.8...

0.568

0.119

0.2228

0.106

MP

MnPO4

data_[Mn12P12O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4589] _cell_length_b [7.1546] _cell_length_c [16.8514] _...

0.07

0.0489

0.0706

MP

Ca(BeN)2

data_[Ca4Be8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.5576] _cell_length_b [5.5576] _cell_length_c [6.9134] _ce...

2.077

0.0

0.4635

0.0

MP

UH42C14S7Cl4O7

data_[U4H168C56S28Cl16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

0.223

0.188

0.1171

0.1491

MP

DyY7O12

data_[Dy4Y28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [10.7030] _cell_length_b [10.7039] _cell_length_c [10.70...

4.189

0.001

0.6291

0.0024

MP

Fe3Se3O10

data_[Fe6Se6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3324] _cell_length_b [8.3330] _cell_length_c [8.6128] _cell...

1.112

0.124

0.3345

0.1093

MP

Pr3SiSe2N3

data_[Pr54Si18Se36N54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [19.1390] _cell_length_b [1...

2.09

0.0

0.4649

0.0

MP

Hf2Bi2O7

data_[Hf8Bi8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.8816] _cell_length_b [10.8505] _cell_length_c [7.7174] _cel...

2.937

0.0

0.5432

0.0

MP

Ca2Si5N8

data_[Ca16Si40N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7105] _cell_length_b [13.6960] _cell_length_c [10.6606] ...

3.738

0.005

0.6012

0.0088

MP

Li4Mn5O9F

data_[Li8Mn10O18F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8513] _cell_length_b [2.8974]...

0.618

0.066

0.2351

0.0675

MP

CeSe2

data_[Ce48Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [31.5952] _cell_length_b [8.5183] _cell_length_c [40.6106] _cell_angle_alpha [90.0000] _cell...

0.945

0.543

0.3047

0.3121

MP

LiMnP2O7

data_[Li2Mn2P4O14] 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 [6.2183] _cell_length_b [6.2969]...

0.461

0.06

0.1943

0.0626

MP

Cs2Ti(Si2O5)3

data_[Cs8Ti4Si24O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.1896] _cell_length_b [7.63...

3.509

0.0

0.5858

0.0

MP

TaGaN2

data_[Ta16Ga16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6988] _cell_length_b [11.8481] _cell_length_c [16.1966] ...

1.124

0.354

0.3366

0.2343

MP

Li3MnO3

data_[Li12Mn4O12] 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 [P4_2/mnm] _cell_length_a [9.1340] _cell_length_b [9.1340] _cell_length_c [3.5360]...

1.552

0.017

0.4007

0.0232

MP

Bi2Mo2O9

data_[Bi16Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.0292] _cell_length_b [10.9861] _cell_length_c [17.076...

2.88

0.0

0.5386

0.0

MP

LiCaH3

data_[Li6Ca6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2111] _cell_length_b [5.2111] _cell_length_c [12.4273] _ce...

2.555

0.021

0.5106

0.0275

MP

KHo2CuS4

data_[K4Ho8Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9423] _cell_length_b [13.473...

1.036

0.0

0.3213

0.0

MP

Cs4PbO3

data_[Cs16Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [11.9316] _cell_length_b [7.4936] _cell_length_c [12.1098] _...

1.686

0.003

0.4181

0.0058

MP

TaCr3(CuS4)2

data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.0796] _cell_length_b [5....

0.144

0.071

0.0848

0.0714

MP

FeCo9O20

data_[Fe1Co9O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [4.9229] _cell_length_b [7.5276] _cell_length_c [9.7926] _cell...

0.302

0.044

0.1454

0.0492

MP

Li6Zn3(PS4)4

data_[Li24Zn12P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.3084] _cell_length_b [11.58...

2.457

0.01

0.5016

0.0152

MP

Cu2SnS3

data_[Cu8Sn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.6935] _cell_length_b [11.5943] _cell_length_c [6.7232] _cell...

0.018

0.0

0.0168

0.0

MP

V17Fe7(PbO11)4

data_[V17Fe7Pb4O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9213] _cell_length_b [10.2279...

0.191

0.04

0.1046

0.0456

MP

B5H11N2

data_[B40H88N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6941] _cell_length_b [10.3679] _cell_length_c [9.9115] _cel...

3.887

0.113

0.6107

0.1019

MP

BiP3(PbO4)3

data_[Bi4P12Pb12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [Cc] _cell_length_a [10.5874] _cell_length_b [14.95...

3.699

0.0

0.5986

0.0

MP

LaGaGe2O7

data_[La4Ga4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4392] _cell_length_b [6....

3.196

0.009

0.5633

0.014

MP

H7C2N4ClO5

data_[H28C8N16Cl4O20] 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_1/c] _cell_length_a...

4.934

0.43

0.6698

0.2675

MP

Pr2(MoO4)3

data_[Pr8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [10.7389] _cell_length_b [10.7685] _cell_length_c [11.0712] ...

3.777

0.016

0.6037

0.0221

MP

Ba2GeS4

data_[Ba8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0949] _cell_length_b [6.9017] _cell_length_c [12.5905] _ce...

2.285

0.0

0.485

0.0

MP

NbCu3Te4

data_[Nb1Cu3Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.9826] _cell_length_b [5.9826] _cell_length_c [5.9826] _c...

0.917

0.0

0.2994

0.0

MP

VGeO4

data_[V4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.3171] _cell_length_b [11.6288] _cell_length_c [4.7273] _cell...

1.005

0.158

0.3158

0.1311

MP

Ba6Pr2Fe4O15

data_[Ba24Pr8Fe16O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.0385] _cell_length_b [20....

2.369

0.0

0.4932

0.0

MP

Lu2H16S3O20

data_[Lu8H64S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.7701] _cell_length_b [6.620...

0.746

0.333

0.2645

0.2246

MP

Zr2N2O

data_[Zr16N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.7085] _cell_length_b [5.5304] _cell_length_c [10.4466] _cell_...

1.988

0.081

0.4538

0.079

MP

Na7Au5S6

data_[Na28Au20S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [10.6268] _cell_length_b [7.1455] _cell_length_c [22.6703] ...

2.347

0.003

0.4911

0.0058

MP

K3BiSe3

data_[K12Bi4Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.9626] _cell_length_b [9.9626] _cell_length_c [9.9626] _c...

2.076

0.0

0.4634

0.0

MP

LiCd2Ni

data_[Li2Cd4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.7504] _cell_length_b [11.8314] _cell_length_c [16.4867] ...

0.108

1.317

0.0683

0.5298

MP

C3S2ClO2F3

data_[C12S8Cl4O8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

3.634

0.144

0.5943

0.1224

MP

H6CNCl

data_[H24C4N4Cl4] 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 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [8.7473] _cell_length_b [6.7140] ...

4.901

0.065

0.6681

0.0667

MP

CuPNO5

data_[Cu4P4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 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 [8.6541] _cell_length_b [7.6284...

0.355

0.142

0.1628

0.1211

MP

K2Nd2Ti3O10

data_[K8Nd8Ti12O40] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [5.5030] _cell_length_b [29.88...

2.268

0.02

0.4833

0.0264

MP

Cs2TeI6

data_[Cs8Te4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0657] _cell_length_b [12.0657] _cell_length_c [12.0657] ...

1.388

0.0

0.3778

0.0

MP

Li2TiFeO4

data_[Li8Ti4Fe4O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8818] _cell_length_b [5.9016...

0.095

0.078

0.0619

0.0768

MP

Fe3(PO8)2

data_[Fe6P4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [10.9987] _cell_length_b [14.3260] _cell_length_c [4.4374] _cel...

0.019

0.403

0.0176

0.256

MP

Nd4PdO7

data_[Nd8Pd2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9732] _cell_length_b [7.3178] _cell_length_c [8.0154] _cell...

0.958

0.018

0.3071

0.0243

MP

HgP14Pb

data_[Hg4P56Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.4238] _cell_length_b [9.9051] _cell_length_c [11.0818] _c...

1.348

0.0

0.3719

0.0

MP

HfCrCuS4

data_[Hf4Cr4Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0615] _cell_length_b [7.0494...

0.595

0.137

0.2295

0.1179

MP

Li5Co2Ni3O10

data_[Li5Co2Ni3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0257] _cell_length_b [5.0617...

0.488

0.018

0.2018

0.0243

MP

LiAlSi2H2O7

data_[Li2Al2Si4H4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

2.865

0.588

0.5373

0.3286

MP

TiNF

data_[Ti4N4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [35.4917] _cell_length_b [35.5866] _cell_length_c [24.6511] _cell_...

0.871

2.348

0.2904

0.7085

MP

Sr10Mg3Fe2(MoO6)5

data_[Sr20Mg6Fe4Mo10O60] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_lengt...

0.34

0.003

0.158

0.0058

MP

CuSbSe2

data_[Cu4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4567] _cell_length_b [4.0345] _cell_length_c [14.9286] _c...

0.499

0.0

0.2048

0.0

MP

LiSb(PO3)4

data_[Li8Sb8P32O96] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [10.0662] _cell_length_b [11...

3.485

0.084

0.5841

0.0813

MP

Na2FeO3

data_[Na8Fe4O12] 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 [Cmcm] _cell_length_a [9.9712] _cell_length_b [6.2956] _cell_length_c [6.3199] _cel...

0.051

0.093

0.0383

0.0879

MP

RbNd(WO4)2

data_[Rb4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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/c] _cell_length_a [11.0418] _cell_length_b [10.91...

3.387

0.0

0.5773

0.0

MP

Mn3Fe2Sb3O16

data_[Mn6Fe4Sb6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5859] _cell_length_b [6.029...

0.397

0.108

0.1757

0.0985

MP

Ho7C2I12N

data_[Ho14C4I24N2] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.8634] _cell_length_b [10.5554]...

1.261

0.0

0.3587

0.0

MP

HgTe2(OF5)2

data_[Hg4Te8O8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.4576] _cell_length_b [9.099...

2.479

0.0

0.5036

0.0

MP

PWC5Br3O5

data_[P4W4C20Br12O20] 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 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

2.001

0.554

0.4553

0.3162

MP

Be2C

data_[Be8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3277] _cell_length_b [4.3277] _cell_length_c [4.3277] _cell_angle_alpha [90.0000] _cell_an...

1.164

0.0

0.3432

0.0

MP

Ba2B5ClO9

data_[Ba8B20Cl4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [11.7244] _cell_length_b [11.7...

5.243

0.0

0.685

0.0

MP

TmTlSe2

data_[Tm3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1396] _cell_length_b [4.1396] _cell_length_c [23.4267] _c...

1.188

0.0

0.3471

0.0

MP

KPr(PO3)4

data_[K4Pr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 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 [8.0318] _cell_length_b [12.7080...

5.349

0.001

0.6901

0.0024

MP

KCuSe

data_[K2Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1938] _cell_length_b [4.1938] _cell_length_c [9.8071] _...

0.176

0.0

0.0985

0.0

MP

VSiO4

data_[V24Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.2112] _cell_length_b [11.2112] _cell_length_c [11.2112] ...

0.883

0.437

0.2928

0.2704

MP

Li3Ti2(NiO4)2

data_[Li6Ti4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1988] _cell_length_b [5.8...

0.615

0.065

0.2344

0.0667

MP

Li2Mn4P4O15

data_[Li16Mn32P32O120] 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/c] _cell_length_a [10.6767] _cell_length_b [1...

3.092

0.071

0.5554

0.0714

MP

Rb4SnO3

data_[Rb16Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.8162] _cell_length_b [19.9109] _cell_length_c [6.8982] _cel...

1.511

0.0

0.3952

0.0

MP

Ba2ZnTeO6

data_[Ba8Zn4Te4O24] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2630] _cell_length_b [8.2...

0.444

0.0

0.1895

0.0

MP

Li2MnAl2O6

data_[Li8Mn4Al8O24] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.4927] _cell_length_b [4.96...

1.967

0.084

0.4515

0.0813

MP

Li7Mn7P6(O8F)3

data_[Li14Mn14P12O48F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_...

2.965

0.075

0.5454

0.0745

MP

BaSbSe2F

data_[Ba4Sb4Se8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3148] _cell_length_b [6.4505...

1.334

0.004

0.3698

0.0073

MP

Na4MoO5

data_[Na16Mo4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7289] _cell_length_b [10.1254] _cell_length_c [10.1565] _c...

2.925

0.0

0.5422

0.0

MP

Tb2(WO4)3

data_[Tb8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pba2] _cell_length_a [10.5163] _cell_length_b [10.5571] _cell_length_c [10.8077] _c...

4.373

0.052

0.6398

0.056

MP

Sr7Y6OF30

data_[Sr21Y18O3F90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [14.6304] _cell_length_b [14.6304...

5.053

0.0

0.6758

0.0

MP

Cs2KMoF6

data_[Cs8K4Mo4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4147] _cell_length_b [9.414...

4.112

0.0

0.6245

0.0

MP

Mo2SeS3

data_[Mo4Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2205] _cell_length_b [3.2205] _cell_length_c [36.3760] _cel...

0.504

0.014

0.2061

0.0199

MP

DyPS4

data_[Dy16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.8016] _cell_length_b [10.8016] _cell_length_c [19.097...

2.16

0.0

0.4723

0.0

MP

Mg3SiO6

data_[Mg12Si4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4643] _cell_length_b [8.9659] _cell_length_c [4.8026] _c...

0.096

0.155

0.0624

0.1293

MP

Na4Bi2O5

data_[Na16Bi8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7439] _cell_length_b [6.1857] _cell_length_c [16.2046] ...

2.692

0.066

0.5227

0.0675

MP

ZnFe(SiO3)2

data_[Zn4Fe4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P-1] _cell_length_a [5.3817] _cell_length_b [6.850...

2.905

0.031

0.5406

0.0374

MP

BaHfS3

data_[Ba4Hf4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8035] _cell_length_b [3.8835] _cell_length_c [14.5150] _ce...

0.866

0.008

0.2894

0.0128

MP

UTl2(TeO4)2

data_[U2Tl4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5913] _cell_length_b [8.1882]...

1.842

0.003

0.4371

0.0058

MP

Fe4O3F5

data_[Fe8O6F10] 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 [P2_1/m] _cell_length_a [4.8457] _cell_length_b [6.2142] _cell_length_c [9.6547] _cel...

0.308

0.12

0.1474

0.1067

MP

LiTa3O8

data_[Li8Ta24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7815] _cell_length_b [8.9989] _cell_length_c [16.9835] ...

2.409

0.025

0.497

0.0315

MP

Cs6OsN4

data_[Cs12Os2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [9.6859] _cell_length_b [9.6859] _cell_length_c [11.1174]...

0.058

0.091

0.0423

0.0864

MP

MnCdF5

data_[Mn4Cd4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0372] _cell_length_b [6.4132] _cell_length_c [9.0600] _c...

0.766

0.004

0.2688

0.0073

MP

AlS2NCl4

data_[Al4S8N4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4781] _cell_length_b [7.588...

2.12

0.041

0.4681

0.0465

MP

CeSe2

data_[Ce136Se272] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [33.6756] _cell_length_b [33.6756] _cell_length_c [33.6756] _cell_angle_alpha [90.0000]...

0.98

0.553

0.3112

0.3158

MP

Ca2Se4O11

data_[Ca8Se16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.0528] _cell_length_b [7.1749] _cell_length_c [12.1757] _ce...

0.593

0.132

0.229

0.1146

MP

NaFe(TeO3)2

data_[Na8Fe8Te16O48] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.9218] _cell_length_b [13....

2.15

0.0

0.4712

0.0