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	V3BO5	data_[V12B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.5860] _cell_length_b [12.7130] _cell_length_c [3.1168] _cell_...	0.019	0.013	0.0176	0.0188
MP	YMnN2	data_[Y16Mn16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4277] _cell_length_b [11.2078] _cell_length_c [13.0174] _c...	0.014	0.224	0.0138	0.1695
MP	KC	data_[K4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5568] _cell_length_b [4.3678] _cell_length_c [7.5434] _cell_angle_alpha [90.0000] _cell_angle...	0.58	2.344	0.2258	0.7079
MP	Na2Te(BrO)6	data_[Na4Te2Br12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.2660] _cell_length_b [8.70...	0.678	0.448	0.2493	0.275
MP	NaTi2BiO6	data_[Na2Ti4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [7.7018] _cell_length_b [7.78...	2.362	0.017	0.4925	0.0232
MP	CuH2PbSO6	data_[Cu2H4Pb2S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	0.247	0.025	0.1261	0.0315
MP	K2IrCBr5O	data_[K8Ir4C4Br20O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 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 [Pnma] _cell_length_a [...	1.746	0.206	0.4256	0.1594
MP	RbY2Cl7	data_[Rb4Y8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5809] _cell_length_b [7.0274] _cell_length_c [12.7338] _c...	4.392	0.0	0.6408	0.0
MP	Rb2Sn4Se9O	data_[Rb8Sn16Se36O4] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.7076] _cell_length_b [...	0.206	0.26	0.1105	0.1886
MP	LiCu5(PO4)2	data_[Li2Cu10P4O16] 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 [P1] _cell_length_a [5.6209] _cell_length_b [6.2328]...	0.654	0.103	0.2437	0.095
MP	BaLaCl5	data_[Ba4La4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6945] _cell_length_b [9.1193] _cell_length_c [10.8059] ...	4.144	0.068	0.6265	0.069
MP	KGa2Cl7	data_[K4Ga8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.1399] _cell_length_b [9.9644] _cell_length_c [10.6771] ...	4.048	0.006	0.6207	0.0101
MP	LiSb2(PO4)3	data_[Li4Sb8P12O48] 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 [P2_1/c] _cell_length_a [8.7771] _cell_length_b [9.0...	2.105	0.034	0.4665	0.0402
MP	MoH12C2(N3O2)2	data_[Mo2H24C4N12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [P2_1/m] _cell_length_a ...	4.46	0.044	0.6446	0.0492
MP	Cr2P5O16	data_[Cr4P10O32] 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/c] _cell_length_a [5.0653] _cell_length_b [6.7668] _cell_length_c [18.8153] _cel...	0.135	0.016	0.0808	0.0221
MP	Sr10Mg4Fe(MoO6)5	data_[Sr20Mg8Fe2Mo10O60] 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 [I4/m] _cell_leng...	1.88	0.003	0.4416	0.0058
MP	CdH10S2(NO2)4	data_[Cd1H10S2N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5...	4.334	0.084	0.6375	0.0813
MP	Li4Ni3O3F4	data_[Li8Ni6O6F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9424] _cell_length_b [2.942...	2.168	0.04	0.4731	0.0456
MP	As3HO6	data_[As12H4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.6287] _cell_length_b [5.0885] _cell_length_c [9.9762] _cell_...	3.046	0.096	0.5518	0.09
MP	LiCuO2	data_[Li4Cu4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3636] _cell_length_b [5.4497] _cell_length_c [6.7964] _cell_a...	0.174	0.037	0.0977	0.0429
MP	K3SbSe3	data_[K12Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.9806] _cell_length_b [9.9806] _cell_length_c [9.9806] _c...	2.308	0.0	0.4873	0.0
MP	Li2BiF5	data_[Li4Bi2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.2407] _cell_length_b [7.2407] _cell_length_c [4.7513] _cel...	4.06	0.063	0.6214	0.0651
MP	Rb2Zr(MoO4)3	data_[Rb8Zr4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.6340] _cell_length_b [7.20...	3.569	0.009	0.5899	0.014
MP	Cs2Ti(PO4)2	data_[Cs8Ti4P8O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8204] _cell_length_b [7.379...	3.494	0.003	0.5848	0.0058
MP	Sr2VMoO6	data_[Sr8V4Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9845] _cell_length_b [7.98...	1.21	0.021	0.3507	0.0275
MP	InSe	data_[In4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0965] _cell_length_b [4.0965] _cell_length_c [18.3434] _cell_angle_alpha [90.0000] _cell...	0.656	0.002	0.2442	0.0042
MP	NaNbSe2O7	data_[Na4Nb4Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.3077] _cell_length_b [7...	2.907	0.0	0.5408	0.0
MP	Ba2NbN3	data_[Ba16Nb8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2527] _cell_length_b [11.9524] _cell_length_c [13.3818] _...	1.955	0.0	0.4501	0.0
MP	Li4Nb3Cr5O16	data_[Li8Nb6Cr10O32] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4544] _cell_length_b [5.97...	0.205	0.066	0.1101	0.0675
MP	NaCuTe	data_[Na2Cu2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3904] _cell_length_b [4.3904] _cell_length_c [7.1318] _...	0.632	0.008	0.2385	0.0128
MP	Bi2Se4Cl7	data_[Bi8Se16Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.7591] _cell_length_b [12.0946] _cell_length_c [13.9326]...	1.018	0.0	0.3181	0.0
MP	Ti7Cr12O48	data_[Ti7Cr12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0425] _cell_length_b [10.4846] _cell_length_c [17.4571] _ce...	0.871	0.087	0.2904	0.0835
MP	Ga4Hg11(PCl4)4	data_[Ga8Hg22P8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2769] _cell_length_b [7....	1.719	0.0	0.4222	0.0
MP	LiFeF3	data_[Li14Fe14F42] 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 [P-1] _cell_length_a [6.8980] _cell_length_b [7.9095] _cell_length_c [16.5051] _c...	2.624	0.077	0.5168	0.076
MP	NaSr2NdTi4O12	data_[Na1Sr2Nd1Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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 [P-42m] _cell_lengt...	1.919	0.016	0.4461	0.0221
MP	Cs2As4Pd3O14	data_[Cs8As16Pd12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [16.5604] _cell_length_b [1...	0.334	0.0	0.156	0.0
MP	BiPS4	data_[Bi16P16S64] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [10.8045] _cell_length_b [11.2806] _cell_length_c [19.8805] _...	1.509	0.0	0.3949	0.0
MP	Li3Cr(Si2O5)3	data_[Li12Cr4Si24O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mcc] _cell_length_a [10.0926] _cell_length_b ...	3.874	0.047	0.6099	0.0518
MP	Ba2Sr7I18	data_[Ba2Sr7I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.7459] _cell_length_b [11.5229] _cell_length_c [12.0914] _c...	3.419	0.054	0.5795	0.0577
MP	K4CuP6(H4O11)2	data_[K8Cu2P12H16O44] 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 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...	0.635	0.026	0.2392	0.0325
MP	Al2(ZnS2)3	data_[Al6Zn9S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.6109] _cell_length_b [6.6109] _cell_length_c [18.5291] _cell...	2.752	0.024	0.5279	0.0305
MP	Sr(SO5)2	data_[Sr12S24O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [13.0538] _cell_length_b [13.0538] _cell_length_c [18.3245] ...	1.239	0.447	0.3553	0.2746
MP	Ca(HO)2	data_[Ca1H2O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6196] _cell_length_b [3.6196] _cell_length_c [4.9339] _cell_...	4.112	0.0	0.6245	0.0
MP	Li3SbS3	data_[Li12Sb4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.1542] _cell_length_b [11.9248] _cell_length_c [12.7305]...	2.368	0.061	0.4931	0.0635
MP	CuClO	data_[Cu16Cl16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9734] _cell_length_b [6.6857] _cell_length_c [12.8317...	0.047	0.02	0.0359	0.0264
MP	NaFeAsO4F	data_[Na4Fe4As4O16F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...	1.589	0.0	0.4056	0.0
MP	Sr2TlI5	data_[Sr8Tl4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0526] _cell_length_b [9.1395] _cell_length_c [14.3688] ...	3.325	0.013	0.5728	0.0188
MP	SrBrO5	data_[Sr2Br2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6881] _cell_length_b [7.6624] _cell_length_c [7.8166] _cell...	0.417	0.325	0.1817	0.2208
MP	RbClO4	data_[Rb4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1114] _cell_length_b [7.1151] _cell_length_c [5.5604] _cel...	5.191	0.554	0.6825	0.3162
MP	CsMgAlF6	data_[Cs4Mg4Al4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1721] _cell_length_b [7.29...	6.848	0.0	0.7527	0.0
MP	CsOsNO3	data_[Cs4Os4N4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6137] _cell_length_b [7.4652...	2.903	0.0	0.5404	0.0
MP	K2Th(MoO4)3	data_[K8Th4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.1153] _cell_length_b [12.3...	3.633	0.011	0.5942	0.0164
MP	K3Al2As3	data_[K6Al4As6] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6641] _cell_length_b [6.0766] _cell_length_c [10.5852] _c...	1.186	0.0	0.3468	0.0
MP	ZnAgPO4	data_[Zn4Ag4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2409] _cell_length_b [10.5...	1.738	0.0	0.4246	0.0
MP	Cs3(Na13In24)2	data_[Cs6Na52In96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [16.5294] _cell_length_b [16.5294] _cell_length_c [16.529...	0.016	0.0	0.0153	0.0
MP	LiSb2P5O18	data_[Li2Sb4P10O36] 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 [P-1] _cell_length_a [6.6090] _cell_length_b [9.7246...	0.039	0.07	0.031	0.0706
MP	Cr3Pb5ClO12	data_[Cr6Pb10Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [P6_3/m] _cell_length_a [10.4152] _cell_length_b [...	0.585	0.055	0.2271	0.0585
MP	Cu2S	data_[Cu8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1059] _cell_length_b [5.9299] _cell_length_c [5.6279] _cell_angle_alpha [90.0000] _cell_ang...	1.216	0.062	0.3516	0.0643
MP	RbP2WO8	data_[Rb4P8W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2040] _cell_length_b [12.210...	3.485	0.0	0.5841	0.0
MP	LiMn2TeO6	data_[Li2Mn4Te2O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1397] _cell_length_b [5.1836...	0.012	0.0	0.0122	0.0
MP	CsTmP4(H2O3)6	data_[Cs4Tm4P16H48O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 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 [C2/c] _cell_length_a...	5.606	0.036	0.7019	0.042
MP	CsNd(SeO6)2	data_[Cs4Nd4Se8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [18...	0.816	0.478	0.2793	0.2871
MP	K2Be2PbF8	data_[K6Be6Pb3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5282] _cell_length_b [5.5282...	5.547	0.003	0.6992	0.0058
MP	VZn2IO7	data_[V2Zn4I2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.3461] _cell_length_b [10.1810] _...	2.746	0.002	0.5274	0.0042
MP	Na2InBi	data_[Na4In2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.8125] _cell_length_b [12.9161] _cell_length_c [18.2336] ...	0.054	1.181	0.04	0.499
MP	Na4Zr2(SiO4)3	data_[Na24Zr12Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.3263] _cell_length_b [9...	4.321	0.0	0.6368	0.0
MP	Y4TiSi2(O3F2)3	data_[Y16Ti4Si8O36F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a...	2.717	0.0	0.5249	0.0
MP	Na2CoCSO7	data_[Na4Co2C2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	2.241	0.034	0.4806	0.0402
MP	LiMn(PO3)4	data_[Li8Mn8P32O96] 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 [C222_1] _cell_length_a [9.5704] _cell_length_b [11....	0.972	0.072	0.3097	0.0722
MP	PrEuCuS3	data_[Pr4Eu4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0932] _cell_length_b [4.04...	0.016	0.01	0.0153	0.0152
MP	NaCa2B9(H2O5)4	data_[Na4Ca8B36H32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 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...	5.343	0.008	0.6898	0.0128
MP	LiMnB2O5	data_[Li4Mn4B8O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8928] _cell_length_b [9.30...	1.602	0.044	0.4073	0.0492
MP	LiLaSO	data_[Li2La2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0214] _cell_length_b [4.021...	3.167	0.008	0.5611	0.0128
MP	Pr2Au5F21	data_[Pr8Au20F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.4568] _cell_length_b [8.4568] _cell_length_c [26.3404...	1.651	0.0	0.4137	0.0
MP	CsLi3Cl4	data_[Cs4Li12Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7794] _cell_length_b [30.9728] _cell_length_c [5.0776] ...	5.448	0.028	0.6947	0.0345
MP	SrAl3P2(HO2)7	data_[Sr3Al9P6H21O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [R3m] _cell_length_a [...	5.076	0.04	0.6769	0.0456
MP	Tl3Cu4As8Pb3S20	data_[Tl3Cu4As8Pb3S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	0.062	0.068	0.0446	0.069
MP	PrZnSbO	data_[Pr2Zn2Sb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2095] _cell_length_b [4.2...	0.121	0.0	0.0744	0.0
MP	LiMnCO3F2	data_[Li4Mn4C4O12F8] 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 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 [Pnma] _cell_length_a [...	1.655	0.045	0.4142	0.0501
MP	Li9Co7O16	data_[Li9Co7O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0033] _cell_length_b [7.6718] _cell_length_c [7.7405] _cell_...	1.153	0.039	0.3414	0.0447
MP	Li5Mn5(SeO3)8	data_[Li10Mn10Se16O48] 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 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 [8.5026] _cell_length_b [10...	0.728	0.0	0.2605	0.0
MP	Sr2CaMoO6	data_[Sr4Ca2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 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 [5.8088] _cell_length_b [5....	2.561	0.0	0.5111	0.0
MP	Ba3Y2F12	data_[Ba6Y4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8322] _cell_length_b [9.8322] _cell_length_c [5.8048] _cel...	7.187	0.02	0.765	0.0264
MP	Ba5La2Cl16	data_[Ba20La8Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ccce] _cell_length_a [10.2107] _cell_length_b [16.1728] _cell_length_c [19.3327...	4.239	0.072	0.6321	0.0722
MP	LiV2O2F3	data_[Li4V8O8F12] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9778] _cell_length_b [3.9590] ...	1.362	0.063	0.374	0.0651
MP	K3VO8	data_[K6V2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.8103] _cell_length_b [6.8103] _cell_length_c [7.7947] _cell_a...	1.495	0.244	0.393	0.1802
MP	Mg5Pb(SO4)6	data_[Mg15Pb3S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [14.5545] _cell_length_b [14.5...	5.096	0.0	0.6779	0.0
MP	I2(OF2)3	data_[I8O12F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 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 [10.0846] _cell_length_b [8.7461] _cell_length_c [9.5847] _cel...	2.316	0.039	0.488	0.0447
MP	KHg2S(ClO)3	data_[K4Hg8S4Cl12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_...	2.694	0.051	0.5229	0.0552
MP	K9In9GeSb22	data_[K9In9Ge1Sb22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.5474] _cell_length_b [11.86...	0.472	0.008	0.1974	0.0128
MP	U2CuAs2(HO)24	data_[U4Cu2As4H48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nnc] _cell_length_...	1.158	0.011	0.3422	0.0164
MP	Cu2CO5	data_[Cu8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [2.9905] _cell_length_b [8.9409] _cell_length_c [12.8352] _ce...	0.014	0.119	0.0138	0.106
MP	Li2Mn5Si5O16	data_[Li2Mn5Si5O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1397] _cell_length_b [7.0664...	2.413	0.049	0.4974	0.0535
MP	LiMn3NiO8	data_[Li2Mn6Ni2O16] 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 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 [9.9717] _cell_length_b [5.81...	0.179	0.087	0.0997	0.0835
MP	BaAg2(HgO2)2	data_[Ba2Ag4Hg4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.9847] _cell_length_b [6.9...	1.329	0.005	0.3691	0.0088
MP	Li3Zn(Fe5O8)4	data_[Li6Zn2Fe40O64] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.9413] _cell_length_b [12.0...	1.054	0.069	0.3245	0.0698
MP	LiPbAu2	data_[Li2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.5627] _cell_length_b [11.9952] _cell_length_c [16.9629] ...	0.036	1.203	0.0291	0.5042
MP	GaBPbO4	data_[Ga4B4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1203] _cell_length_b [5.9879...	3.371	0.0	0.5761	0.0
MP	KSnI3	data_[K4Sn4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3845] _cell_length_b [4.7896] _cell_length_c [17.3459] _cel...	1.938	0.0	0.4482	0.0
MP	LuN	data_[Lu4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.7566] _cell_length_b [4.7566] _cell_length_c [4.7566] _cell_angle_alpha [90.0000] _cell_an...	0.233	0.0	0.1209	0.0

MP

V3BO5

data_[V12B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.5860] _cell_length_b [12.7130] _cell_length_c [3.1168] _cell_...

0.019

0.013

0.0176

0.0188

MP

YMnN2

data_[Y16Mn16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4277] _cell_length_b [11.2078] _cell_length_c [13.0174] _c...

0.014

0.224

0.0138

0.1695

MP

KC

data_[K4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5568] _cell_length_b [4.3678] _cell_length_c [7.5434] _cell_angle_alpha [90.0000] _cell_angle...

0.58

2.344

0.2258

0.7079

MP

Na2Te(BrO)6

data_[Na4Te2Br12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.2660] _cell_length_b [8.70...

0.678

0.448

0.2493

0.275

MP

NaTi2BiO6

data_[Na2Ti4Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [7.7018] _cell_length_b [7.78...

2.362

0.017

0.4925

0.0232

MP

CuH2PbSO6

data_[Cu2H4Pb2S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

0.247

0.025

0.1261

0.0315

MP

K2IrCBr5O

data_[K8Ir4C4Br20O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 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 [Pnma] _cell_length_a [...

1.746

0.206

0.4256

0.1594

MP

RbY2Cl7

data_[Rb4Y8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5809] _cell_length_b [7.0274] _cell_length_c [12.7338] _c...

4.392

0.0

0.6408

0.0

MP

Rb2Sn4Se9O

data_[Rb8Sn16Se36O4] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.7076] _cell_length_b [...

0.206

0.26

0.1105

0.1886

MP

LiCu5(PO4)2

data_[Li2Cu10P4O16] 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 [P1] _cell_length_a [5.6209] _cell_length_b [6.2328]...

0.654

0.103

0.2437

0.095

MP

BaLaCl5

data_[Ba4La4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6945] _cell_length_b [9.1193] _cell_length_c [10.8059] ...

4.144

0.068

0.6265

0.069

MP

KGa2Cl7

data_[K4Ga8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.1399] _cell_length_b [9.9644] _cell_length_c [10.6771] ...

4.048

0.006

0.6207

0.0101

MP

LiSb2(PO4)3

data_[Li4Sb8P12O48] 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 [P2_1/c] _cell_length_a [8.7771] _cell_length_b [9.0...

2.105

0.034

0.4665

0.0402

MP

MoH12C2(N3O2)2

data_[Mo2H24C4N12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [P2_1/m] _cell_length_a ...

4.46

0.044

0.6446

0.0492

MP

Cr2P5O16

data_[Cr4P10O32] 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/c] _cell_length_a [5.0653] _cell_length_b [6.7668] _cell_length_c [18.8153] _cel...

0.135

0.016

0.0808

0.0221

MP

Sr10Mg4Fe(MoO6)5

data_[Sr20Mg8Fe2Mo10O60] 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 [I4/m] _cell_leng...

1.88

0.003

0.4416

0.0058

MP

CdH10S2(NO2)4

data_[Cd1H10S2N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5...

4.334

0.084

0.6375

0.0813

MP

Li4Ni3O3F4

data_[Li8Ni6O6F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9424] _cell_length_b [2.942...

2.168

0.04

0.4731

0.0456

MP

As3HO6

data_[As12H4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.6287] _cell_length_b [5.0885] _cell_length_c [9.9762] _cell_...

3.046

0.096

0.5518

0.09

MP

LiCuO2

data_[Li4Cu4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3636] _cell_length_b [5.4497] _cell_length_c [6.7964] _cell_a...

0.174

0.037

0.0977

0.0429

MP

K3SbSe3

data_[K12Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.9806] _cell_length_b [9.9806] _cell_length_c [9.9806] _c...

2.308

0.0

0.4873

0.0

MP

Li2BiF5

data_[Li4Bi2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.2407] _cell_length_b [7.2407] _cell_length_c [4.7513] _cel...

4.06

0.063

0.6214

0.0651

MP

Rb2Zr(MoO4)3

data_[Rb8Zr4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.6340] _cell_length_b [7.20...

3.569

0.009

0.5899

0.014

MP

Cs2Ti(PO4)2

data_[Cs8Ti4P8O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8204] _cell_length_b [7.379...

3.494

0.003

0.5848

0.0058

MP

Sr2VMoO6

data_[Sr8V4Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9845] _cell_length_b [7.98...

1.21

0.021

0.3507

0.0275

MP

InSe

data_[In4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0965] _cell_length_b [4.0965] _cell_length_c [18.3434] _cell_angle_alpha [90.0000] _cell...

0.656

0.002

0.2442

0.0042

MP

NaNbSe2O7

data_[Na4Nb4Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.3077] _cell_length_b [7...

2.907

0.0

0.5408

0.0

MP

Ba2NbN3

data_[Ba16Nb8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2527] _cell_length_b [11.9524] _cell_length_c [13.3818] _...

1.955

0.0

0.4501

0.0

MP

Li4Nb3Cr5O16

data_[Li8Nb6Cr10O32] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4544] _cell_length_b [5.97...

0.205

0.066

0.1101

0.0675

MP

NaCuTe

data_[Na2Cu2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3904] _cell_length_b [4.3904] _cell_length_c [7.1318] _...

0.632

0.008

0.2385

0.0128

MP

Bi2Se4Cl7

data_[Bi8Se16Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.7591] _cell_length_b [12.0946] _cell_length_c [13.9326]...

1.018

0.0

0.3181

0.0

MP

Ti7Cr12O48

data_[Ti7Cr12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0425] _cell_length_b [10.4846] _cell_length_c [17.4571] _ce...

0.871

0.087

0.2904

0.0835

MP

Ga4Hg11(PCl4)4

data_[Ga8Hg22P8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2769] _cell_length_b [7....

1.719

0.0

0.4222

0.0

MP

LiFeF3

data_[Li14Fe14F42] 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 [P-1] _cell_length_a [6.8980] _cell_length_b [7.9095] _cell_length_c [16.5051] _c...

2.624

0.077

0.5168

0.076

MP

NaSr2NdTi4O12

data_[Na1Sr2Nd1Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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 [P-42m] _cell_lengt...

1.919

0.016

0.4461

0.0221

MP

Cs2As4Pd3O14

data_[Cs8As16Pd12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [16.5604] _cell_length_b [1...

0.334

0.0

0.156

0.0

MP

BiPS4

data_[Bi16P16S64] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [10.8045] _cell_length_b [11.2806] _cell_length_c [19.8805] _...

1.509

0.0

0.3949

0.0

MP

Li3Cr(Si2O5)3

data_[Li12Cr4Si24O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mcc] _cell_length_a [10.0926] _cell_length_b ...

3.874

0.047

0.6099

0.0518

MP

Ba2Sr7I18

data_[Ba2Sr7I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.7459] _cell_length_b [11.5229] _cell_length_c [12.0914] _c...

3.419

0.054

0.5795

0.0577

MP

K4CuP6(H4O11)2

data_[K8Cu2P12H16O44] 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 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...

0.635

0.026

0.2392

0.0325

MP

Al2(ZnS2)3

data_[Al6Zn9S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.6109] _cell_length_b [6.6109] _cell_length_c [18.5291] _cell...

2.752

0.024

0.5279

0.0305

MP

Sr(SO5)2

data_[Sr12S24O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [13.0538] _cell_length_b [13.0538] _cell_length_c [18.3245] ...

1.239

0.447

0.3553

0.2746

MP

Ca(HO)2

data_[Ca1H2O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6196] _cell_length_b [3.6196] _cell_length_c [4.9339] _cell_...

4.112

0.0

0.6245

0.0

MP

Li3SbS3

data_[Li12Sb4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.1542] _cell_length_b [11.9248] _cell_length_c [12.7305]...

2.368

0.061

0.4931

0.0635

MP

CuClO

data_[Cu16Cl16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9734] _cell_length_b [6.6857] _cell_length_c [12.8317...

0.047

0.02

0.0359

0.0264

MP

NaFeAsO4F

data_[Na4Fe4As4O16F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...

1.589

0.0

0.4056

0.0

MP

Sr2TlI5

data_[Sr8Tl4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0526] _cell_length_b [9.1395] _cell_length_c [14.3688] ...

3.325

0.013

0.5728

0.0188

MP

SrBrO5

data_[Sr2Br2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6881] _cell_length_b [7.6624] _cell_length_c [7.8166] _cell...

0.417

0.325

0.1817

0.2208

MP

RbClO4

data_[Rb4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1114] _cell_length_b [7.1151] _cell_length_c [5.5604] _cel...

5.191

0.554

0.6825

0.3162

MP

CsMgAlF6

data_[Cs4Mg4Al4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1721] _cell_length_b [7.29...

6.848

0.0

0.7527

0.0

MP

CsOsNO3

data_[Cs4Os4N4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6137] _cell_length_b [7.4652...

2.903

0.0

0.5404

0.0

MP

K2Th(MoO4)3

data_[K8Th4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.1153] _cell_length_b [12.3...

3.633

0.011

0.5942

0.0164

MP

K3Al2As3

data_[K6Al4As6] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6641] _cell_length_b [6.0766] _cell_length_c [10.5852] _c...

1.186

0.0

0.3468

0.0

MP

ZnAgPO4

data_[Zn4Ag4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2409] _cell_length_b [10.5...

1.738

0.0

0.4246

0.0

MP

Cs3(Na13In24)2

data_[Cs6Na52In96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [16.5294] _cell_length_b [16.5294] _cell_length_c [16.529...

0.016

0.0

0.0153

0.0

MP

LiSb2P5O18

data_[Li2Sb4P10O36] 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 [P-1] _cell_length_a [6.6090] _cell_length_b [9.7246...

0.039

0.07

0.031

0.0706

MP

Cr3Pb5ClO12

data_[Cr6Pb10Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [P6_3/m] _cell_length_a [10.4152] _cell_length_b [...

0.585

0.055

0.2271

0.0585

MP

Cu2S

data_[Cu8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1059] _cell_length_b [5.9299] _cell_length_c [5.6279] _cell_angle_alpha [90.0000] _cell_ang...

1.216

0.062

0.3516

0.0643

MP

RbP2WO8

data_[Rb4P8W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2040] _cell_length_b [12.210...

3.485

0.0

0.5841

0.0

MP

LiMn2TeO6

data_[Li2Mn4Te2O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1397] _cell_length_b [5.1836...

0.012

0.0

0.0122

0.0

MP

CsTmP4(H2O3)6

data_[Cs4Tm4P16H48O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 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 [C2/c] _cell_length_a...

5.606

0.036

0.7019

0.042

MP

CsNd(SeO6)2

data_[Cs4Nd4Se8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [18...

0.816

0.478

0.2793

0.2871

MP

K2Be2PbF8

data_[K6Be6Pb3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5282] _cell_length_b [5.5282...

5.547

0.003

0.6992

0.0058

MP

VZn2IO7

data_[V2Zn4I2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.3461] _cell_length_b [10.1810] _...

2.746

0.002

0.5274

0.0042

MP

Na2InBi

data_[Na4In2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.8125] _cell_length_b [12.9161] _cell_length_c [18.2336] ...

0.054

1.181

0.04

0.499

MP

Na4Zr2(SiO4)3

data_[Na24Zr12Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.3263] _cell_length_b [9...

4.321

0.0

0.6368

0.0

MP

Y4TiSi2(O3F2)3

data_[Y16Ti4Si8O36F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a...

2.717

0.0

0.5249

0.0

MP

Na2CoCSO7

data_[Na4Co2C2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

2.241

0.034

0.4806

0.0402

MP

LiMn(PO3)4

data_[Li8Mn8P32O96] 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 [C222_1] _cell_length_a [9.5704] _cell_length_b [11....

0.972

0.072

0.3097

0.0722

MP

PrEuCuS3

data_[Pr4Eu4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0932] _cell_length_b [4.04...

0.016

0.01

0.0153

0.0152

MP

NaCa2B9(H2O5)4

data_[Na4Ca8B36H32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 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...

5.343

0.008

0.6898

0.0128

MP

LiMnB2O5

data_[Li4Mn4B8O20] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8928] _cell_length_b [9.30...

1.602

0.044

0.4073

0.0492

MP

LiLaSO

data_[Li2La2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0214] _cell_length_b [4.021...

3.167

0.008

0.5611

0.0128

MP

Pr2Au5F21

data_[Pr8Au20F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.4568] _cell_length_b [8.4568] _cell_length_c [26.3404...

1.651

0.0

0.4137

0.0

MP

CsLi3Cl4

data_[Cs4Li12Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7794] _cell_length_b [30.9728] _cell_length_c [5.0776] ...

5.448

0.028

0.6947

0.0345

MP

SrAl3P2(HO2)7

data_[Sr3Al9P6H21O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [R3m] _cell_length_a [...

5.076

0.04

0.6769

0.0456

MP

Tl3Cu4As8Pb3S20

data_[Tl3Cu4As8Pb3S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

0.062

0.068

0.0446

0.069

MP

PrZnSbO

data_[Pr2Zn2Sb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2095] _cell_length_b [4.2...

0.121

0.0

0.0744

0.0

MP

LiMnCO3F2

data_[Li4Mn4C4O12F8] 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 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 [Pnma] _cell_length_a [...

1.655

0.045

0.4142

0.0501

MP

Li9Co7O16

data_[Li9Co7O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0033] _cell_length_b [7.6718] _cell_length_c [7.7405] _cell_...

1.153

0.039

0.3414

0.0447

MP

Li5Mn5(SeO3)8

data_[Li10Mn10Se16O48] 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 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 [8.5026] _cell_length_b [10...

0.728

0.0

0.2605

0.0

MP

Sr2CaMoO6

data_[Sr4Ca2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 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 [5.8088] _cell_length_b [5....

2.561

0.0

0.5111

0.0

MP

Ba3Y2F12

data_[Ba6Y4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8322] _cell_length_b [9.8322] _cell_length_c [5.8048] _cel...

7.187

0.02

0.765

0.0264

MP

Ba5La2Cl16

data_[Ba20La8Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ccce] _cell_length_a [10.2107] _cell_length_b [16.1728] _cell_length_c [19.3327...

4.239

0.072

0.6321

0.0722

MP

LiV2O2F3

data_[Li4V8O8F12] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9778] _cell_length_b [3.9590] ...

1.362

0.063

0.374

0.0651

MP

K3VO8

data_[K6V2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.8103] _cell_length_b [6.8103] _cell_length_c [7.7947] _cell_a...

1.495

0.244

0.393

0.1802

MP

Mg5Pb(SO4)6

data_[Mg15Pb3S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [14.5545] _cell_length_b [14.5...

5.096

0.0

0.6779

0.0

MP

I2(OF2)3

data_[I8O12F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 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 [10.0846] _cell_length_b [8.7461] _cell_length_c [9.5847] _cel...

2.316

0.039

0.488

0.0447

MP

KHg2S(ClO)3

data_[K4Hg8S4Cl12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_...

2.694

0.051

0.5229

0.0552

MP

K9In9GeSb22

data_[K9In9Ge1Sb22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.5474] _cell_length_b [11.86...

0.472

0.008

0.1974

0.0128

MP

U2CuAs2(HO)24

data_[U4Cu2As4H48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nnc] _cell_length_...

1.158

0.011

0.3422

0.0164

MP

Cu2CO5

data_[Cu8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [2.9905] _cell_length_b [8.9409] _cell_length_c [12.8352] _ce...

0.014

0.119

0.0138

0.106

MP

Li2Mn5Si5O16

data_[Li2Mn5Si5O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1397] _cell_length_b [7.0664...

2.413

0.049

0.4974

0.0535

MP

LiMn3NiO8

data_[Li2Mn6Ni2O16] 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 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 [9.9717] _cell_length_b [5.81...

0.179

0.087

0.0997

0.0835

MP

BaAg2(HgO2)2

data_[Ba2Ag4Hg4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.9847] _cell_length_b [6.9...

1.329

0.005

0.3691

0.0088

MP

Li3Zn(Fe5O8)4

data_[Li6Zn2Fe40O64] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.9413] _cell_length_b [12.0...

1.054

0.069

0.3245

0.0698

MP

LiPbAu2

data_[Li2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.5627] _cell_length_b [11.9952] _cell_length_c [16.9629] ...

0.036

1.203

0.0291

0.5042

MP

GaBPbO4

data_[Ga4B4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1203] _cell_length_b [5.9879...

3.371

0.0

0.5761

0.0

MP

KSnI3

data_[K4Sn4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3845] _cell_length_b [4.7896] _cell_length_c [17.3459] _cel...

1.938

0.0

0.4482

0.0

MP

LuN

data_[Lu4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.7566] _cell_length_b [4.7566] _cell_length_c [4.7566] _cell_angle_alpha [90.0000] _cell_an...

0.233

0.0

0.1209

0.0