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	V(SiO3)2	data_[V8Si16O48] 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 [Pbca] _cell_length_a [5.3280] _cell_length_b [17.9926] _cell_length_c [8.8196] _cel...	1.5	0.093	0.3936	0.0879
MP	SrCa7Ti2Mn6O20	data_[Sr4Ca28Ti8Mn24O80] 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 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	0.013	0.105	0.013	0.0964
MP	Be2BH3O5	data_[Be4B2H6O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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] _cell_length_a [4.4348] _cell_length_b [10.8410]...	5.957	0.004	0.7173	0.0073
MP	Ga2O3	data_[Ga8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8204] _cell_length_b [9.3944] _cell_length_c [7.2840] _cell_angle_alpha [90.0000] _cell_an...	1.204	0.284	0.3497	0.2009
MP	Lu3Ga5O12	data_[Lu24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.2674] _cell_length_b [12.2674] _cell_length_c [12.2674...	3.533	0.0	0.5875	0.0
MP	Li2MnCoO4	data_[Li4Mn2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0783] _cell_length_b [3.0...	0.537	0.076	0.2148	0.0752
MP	Al2Si4O11	data_[Al2Si4O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2278] _cell_length_b [5.2333] _cell_length_c [9.7203] _cell...	4.174	0.037	0.6282	0.0429
MP	HfVF6	data_[Hf4V4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2399] _cell_length_b [8.2399] _cell_length_c [8.2399] _cell...	3.221	0.0	0.5652	0.0
MP	CoH9(CN2)3	data_[Co6H54C18N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9904] _cell_length_b [10.990...	2.889	0.071	0.5393	0.0714
MP	IrF3	data_[Ir6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0302] _cell_length_b [5.0302] _cell_length_c [14.1183] _cell_angle_alpha [90.0000] _cell_a...	1.141	0.0	0.3394	0.0
MP	Tl2CS3	data_[Tl8C4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2640] _cell_length_b [6.7902] _cell_length_c [9.5248] _cell...	1.763	0.086	0.4277	0.0827
MP	Li5Fe2P2(CO7)2	data_[Li10Fe4P4C4O28] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...	1.625	0.03	0.4103	0.0364
MP	Li4TiMn4(Fe2O9)2	data_[Li8Ti2Mn8Fe8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_leng...	0.436	0.106	0.1872	0.0971
MP	Na2Sr(SiO3)2	data_[Na12Sr6Si12O36] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0347] _cell_length_b [1...	3.989	0.037	0.6171	0.0429
MP	Ba2YF7	data_[Ba8Y4F28] 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 [P2_1] _cell_length_a [5.9780] _cell_length_b [12.1566] _cell_length_c [10.0458] _cel...	6.76	0.068	0.7494	0.069
MP	AlCuH28S2ClO22	data_[Al1Cu1H28S2Cl1O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	0.898	0.007	0.2957	0.0115
MP	Sr9La5I33	data_[Sr18La10I66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [12.9632] _cell_length_b [13.0554] _cell_length_c [24.5410] ...	2.118	0.075	0.4679	0.0745
MP	Sr(H8O5)2	data_[Sr4H64O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [8.9209] _cell_length_b [8.8617] _cell_length_c [11.6072] _cel...	3.442	0.046	0.5811	0.0509
MP	ErInO3	data_[Er4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8404] _cell_length_b [8.1768] _cell_length_c [5.5212] _cel...	2.882	0.08	0.5387	0.0783
MP	Li2VF5	data_[Li8V4F20] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.1012] _cell_length_b [6.7046] _cell_length_c [7.4560] _cel...	2.497	0.048	0.5053	0.0526
MP	CdHg4C6S6(Br2N3)2	data_[Cd4Hg16C24S24Br16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_gr...	1.909	0.187	0.4449	0.1485
MP	Rb2Ba(Ge4O9)2	data_[Rb12Ba6Ge48O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [12.0071] _cell_length_b ...	2.997	0.001	0.548	0.0024
MP	Li3CuF4	data_[Li6Cu2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.4369] _cell_length_b [5.5453] _cell_length_c [5.1241] _ce...	1.148	0.1	0.3406	0.0929
MP	Li3VF6	data_[Li3V1F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9877] _cell_length_b [4.9877] _cell_length_c [4.9619] _cell_...	2.527	0.086	0.508	0.0827
MP	CdSeO3	data_[Cd8Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8404] _cell_length_b [13.1503] _cell_length_c [8.8324] _...	3.405	0.006	0.5785	0.0101
MP	La2Th3O9	data_[La4Th6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9886] _cell_length_b [3.9886] _cell_length_c [28.4857] _c...	2.548	0.023	0.51	0.0295
MP	SiO2	data_[Si36O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.5814] _cell_length_b [14.4523] _cell_length_c [19.1217] _cell_angle_alpha [90.0000] _cell...	5.697	0.019	0.706	0.0254
MP	KZrTl2OF5	data_[K2Zr2Tl4O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [...	3.108	0.058	0.5566	0.061
MP	FePb2(CN)6	data_[Fe1Pb2C6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.1453] _cell_length_b [7.1453] ...	3.406	0.129	0.5786	0.1127
MP	LiNiO2	data_[Li4Ni4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [2.7878] _cell_length_b [5.1690] _cell_length_c [9.7328] _ce...	0.288	0.018	0.1406	0.0243
MP	TeC2Se2(N2Cl)2	data_[Te2C4Se4N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...	0.109	0.614	0.0688	0.3378
MP	SrCa2I6	data_[Sr4Ca8I24] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6134] _cell_length_b [14.7051] _cell_length_c [11.8703] _c...	3.569	0.07	0.5899	0.0706
MP	Sr4Br6O	data_[Sr8Br12O2] 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 [P4_2/nmc] _cell_length_a [9.7465] _cell_length_b [9.7465] _cell_length_c [7.3579] ...	3.484	0.085	0.5841	0.082
MP	Na3V24O58	data_[Na3V24O58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3599] _cell_length_b [10.3920] _cell_length_c [14.6059] _cell...	0.867	0.033	0.2896	0.0392
MP	LiCaFe3SnO8	data_[Li4Ca4Fe12Sn4O32] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_lengt...	2.01	0.049	0.4563	0.0535
MP	Hg3SO6	data_[Hg9S3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [7.1763] _cell_length_b [7.1763] _cell_length_c [10.5683] _cell...	0.575	0.0	0.2246	0.0
MP	TlHgCl3	data_[Tl4Hg4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5124] _cell_length_b [4.4918] _cell_length_c [14.1584] _...	2.671	0.0	0.5209	0.0
MP	Rb3Li2Ga(MoO4)4	data_[Rb12Li8Ga4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_len...	4.065	0.016	0.6217	0.0221
MP	Li5Ti6FeO16	data_[Li5Ti6Fe1O16] 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 [Pm] _cell_length_a [5.9563] _cell_length_b [5.9718...	2.277	0.034	0.4842	0.0402
MP	GaBi2N3	data_[Ga8Bi16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.8449] _cell_length_b [10.6072] _cell_length_c [14.5233] _...	0.997	0.45	0.3143	0.2758
MP	SrMg14MnO16	data_[Sr1Mg14Mn1O16] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6840] _cell_length_b [8...	1.898	0.094	0.4436	0.0886
MP	Cu3Ag2Bi7Pb3S16	data_[Cu6Ag4Bi14Pb6S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_len...	0.306	0.0	0.1468	0.0
MP	LiMn5(CuO6)2	data_[Li2Mn10Cu4O24] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.3871] _cell_length_b [8.668...	0.244	0.083	0.125	0.0805
MP	VOF3	data_[V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6021] _cell_length_b [4.8274] _cell_length_c [12.8404] _cell...	2.889	0.051	0.5393	0.0552
MP	Li2Mn(CoO3)2	data_[Li8Mn4Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.7702] _cell_length_b [5.14...	1.612	0.116	0.4086	0.104
MP	NaH12RuC4S2(Cl2O)2	data_[Na4H48Ru4C16S8Cl16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 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 ...	0.069	0.22	0.0484	0.1673
MP	KPrO2	data_[K3Pr3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6795] _cell_length_b [3.6795] _cell_length_c [18.9805] _cell_...	3.663	0.0	0.5962	0.0
MP	Bi3O4F	data_[Bi12O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5896] _cell_length_b [5.7921] _cell_length_c [5.8297] _cel...	2.31	0.039	0.4875	0.0447
MP	LiHS	data_[Li8H8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mbc] _cell_length_a [7.8899] _cell_length_b [7.8899] _cell_length_c [6.1888] _ce...	3.84	0.001	0.6077	0.0024
MP	KAlH4	data_[K4Al4H16] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.4002] _cell_length_b [5.4002] _cell_length_c [12.6071] _ce...	4.805	0.005	0.6632	0.0088
MP	LiMgH3	data_[Li6Mg6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [4.9585] _cell_length_b [4.9585] _cell_length_c [13.3132] _cel...	0.0	0.009	0.0	0.014
MP	SiP2H18(C3Br2)2	data_[Si4P8H72C24Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	2.746	0.016	0.5274	0.0221
MP	TaMnNO2	data_[Ta4Mn4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.0617] _cell_length_b [5.2688] _...	0.86	0.146	0.2882	0.1236
MP	Y3I7O	data_[Y6I14O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.3854] _cell_length_b [8.3854] _cell_length_c [14.8904] _cell...	2.58	0.067	0.5128	0.0682
MP	La3LuSe6	data_[La12Lu4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [14.8081] _cell_length_b [17.7869] _cell_length_c [4.2036]...	0.484	0.0	0.2007	0.0
MP	Li2YIn	data_[Li8Y4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8601] _cell_length_b [6.8601] _cell_length_c [6.8601] _cel...	0.048	0.0	0.0365	0.0
MP	ZnFe4NiO8	data_[Zn8Fe32Ni8O64] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8787] _cell_length_b [11.9...	1.143	0.079	0.3397	0.0775
MP	Ho3SbO7	data_[Ho12Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.4837] _cell_length_b [10.5453] _cell_length_c [7.5045] ...	2.756	0.0	0.5282	0.0
MP	Li9Y(NiO4)2	data_[Li36Y4Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.1726] _cell_length_b [6.50...	2.795	0.088	0.5315	0.0842
MP	MgAl2O4	data_[Mg24Al48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7604] _cell_length_b [5.7604] _cell_length_c [56.7635] _c...	4.03	0.033	0.6196	0.0392
MP	Li3MnFe2(BO3)3	data_[Li6Mn2Fe4B6O18] 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 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [...	2.842	0.006	0.5354	0.0101
MP	WSe2	data_[W3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3261] _cell_length_b [3.3261] _cell_length_c [32.5904] _cell_angle_alpha [90.0000] _cell_a...	1.229	0.006	0.3537	0.0101
MP	Li4Ti3Mn2Fe3O16	data_[Li8Ti6Mn4Fe6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.654	0.061	0.2437	0.0635
MP	Sr2Al3Si3HO13	data_[Sr8Al12Si12H4O52] 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 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 [Pnma] _cell_length...	5.128	0.027	0.6795	0.0335
MP	BaBPO5	data_[Ba3B3P3O15] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [7.2284] _cell_length_b [7.2284...	5.495	0.0	0.6969	0.0
MP	Na2PO3F	data_[Na16P8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5048] _cell_length_b [7...	4.491	0.024	0.6464	0.0305
MP	KAlCr2(HO4)2	data_[K2Al2Cr4H4O16] 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 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [...	1.299	0.676	0.3646	0.3589
MP	MnP2O7	data_[Mn8P16O56] 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 [C2/c] _cell_length_a [9.4605] _cell_length_b [8.0320] _cell_length_c [13.1552] _cel...	1.031	0.031	0.3205	0.0374
MP	La3GaGe5O16	data_[La6Ga2Ge10O32] 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 [P-1] _cell_length_a [4.8890] _cell_length_b [8.21...	3.253	0.015	0.5675	0.021
MP	Na4Zr2Ti(CO4)4	data_[Na16Zr8Ti4C16O64] 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 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length...	3.174	0.0	0.5617	0.0
MP	Ba5Re3ClO15	data_[Ba10Re6Cl2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [11.1246] _cell_length_b [...	2.526	0.0	0.5079	0.0
MP	LiV3(OF3)2	data_[Li2V6O4F12] 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 [P-1] _cell_length_a [5.2280] _cell_length_b [7.2075] _...	1.268	0.08	0.3598	0.0783
MP	TlHg6Se4Br5	data_[Tl4Hg24Se16Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [14.9254] _cell_length_b ...	1.989	0.013	0.4539	0.0188
MP	Li2VCrO4	data_[Li4V2Cr2O8] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1421] _cell_length_b [5.1701] ...	1.801	0.006	0.4323	0.0101
MP	MgTa2O6	data_[Mg2Ta4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7783] _cell_length_b [4.7783] _cell_length_c [9.2644] ...	2.84	0.0	0.5353	0.0
MP	Mo6H10N2Cl14O	data_[Mo12H20N4Cl28O2] 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 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 [P1] _cell_length_a [...	1.311	0.398	0.3664	0.2539
MP	Sm3CuSe6	data_[Sm12Cu4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [7.9094] _cell_length_b [7.2113] _cell_length_c [17.2855...	0.844	0.006	0.285	0.0101
MP	ZrTl2PbS4	data_[Zr4Tl8Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.6421] _cell_length_b [8.3...	0.955	0.0	0.3066	0.0
MP	KZrCuSe3	data_[K4Zr4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9073] _cell_length_b [14.9...	0.214	0.0	0.1137	0.0
MP	Li3Cr(CO3)3	data_[Li12Cr4C12O36] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [9.4898] _cell_length_b [9.70...	2.229	0.059	0.4794	0.0618
MP	ClO2	data_[Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6742] _cell_length_b [10.9385] _cell_length_c [7.0763] _cell_angle_alpha [90.0000] _cell_a...	0.965	0.0	0.3084	0.0
MP	Na2FeO2	data_[Na8Fe4O8] 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 [Cmc2_1] _cell_length_a [3.0065] _cell_length_b [10.5928] _cell_length_c [8.5060] _c...	0.041	0.071	0.0323	0.0714
MP	KNa4Te2PdO22	data_[K2Na8Te4Pd2O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 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 ...	0.0	0.339	0.0	0.2274
MP	Li3Cu2Ni5O12	data_[Li9Cu6Ni15O36] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0239] _cell_length_b [5.033...	0.091	0.045	0.0599	0.0501
MP	Ba6YCl15	data_[Ba48Y8Cl120] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.0744] _cell_length_b [15.5927] _cell_length_c [31.0559]...	4.694	0.095	0.6574	0.0893
MP	Li3CuF6	data_[Li24Cu8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.1939] _cell_length_b [9.1706] _cell_length_c [17.2971] _c...	0.61	0.056	0.2332	0.0594
MP	Li4Zr3O8	data_[Li8Zr6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.1466] _cell_length_b [9.0384] _cell_length_c [6.2161] _cel...	3.148	0.067	0.5597	0.0682
MP	RbSO4	data_[Rb4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.6104] _cell_length_b [7.9366] _cell_length_c [7.6717] _cell_...	0.065	0.067	0.0462	0.0682
MP	Mo3(NO5)2	data_[Mo12N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.7226] _cell_length_b [8.8209] _cell_length_c [9.3181] _cel...	0.482	0.403	0.2001	0.256
MP	Sn5(PO5)2	data_[Sn10P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 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 [7.2895] _cell_length_b [7.3234] _cell_length_c [13.2359] _cell...	2.698	0.0	0.5232	0.0
MP	RbBe2F5	data_[Rb1Be2F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7221] _cell_length_b [4.7387] _cell_length_c [6.2122] _cell_a...	7.089	0.0	0.7615	0.0
MP	K3CuO2	data_[K24Cu8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.6737] _cell_length_b [8.6737] _cell_length_c [13.4969] ...	1.522	0.0	0.3967	0.0
MP	Be3Al2(SiO3)6	data_[Be6Al4Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 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 [9.3035] _cell_length_b [9...	5.332	0.001	0.6893	0.0024
MP	Sm3CrSe6	data_[Sm12Cr4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [14.1860] _cell_length_b [16.9253] _cell_length_c [4.0168]...	0.065	0.002	0.0462	0.0042
MP	Si18O29	data_[Si72O116] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [14.4417] _cell_length_b [13.9660] _cell_length_c [19.0679] _cell_angle_alpha [90.0000] _ce...	0.097	0.215	0.0629	0.1645
MP	KGd(SeO4)2	data_[K8Gd8Se16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 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 [28.0322] _cell_length_b [5....	3.183	0.0	0.5623	0.0
MP	LiCa2CuN2	data_[Li2Ca4Cu2N4] 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 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.3035] _cell_length_b [5...	1.04	0.0	0.3221	0.0
MP	Na3SbO4	data_[Na6Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.8789] _cell_length_b [6.6773] _cell_length_c [5.5157] _cell...	2.135	0.0	0.4697	0.0
MP	V(SO4)2	data_[V9S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.3341] _cell_length_b [8.3341] _cell_length_c [22.3616] _cell_an...	0.991	0.019	0.3132	0.0254
MP	BaNd2Cu(MoO4)4	data_[Ba4Nd8Cu4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_lengt...	0.038	0.046	0.0304	0.0509

MP

V(SiO3)2

data_[V8Si16O48] 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 [Pbca] _cell_length_a [5.3280] _cell_length_b [17.9926] _cell_length_c [8.8196] _cel...

1.5

0.093

0.3936

0.0879

MP

SrCa7Ti2Mn6O20

data_[Sr4Ca28Ti8Mn24O80] 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 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

0.013

0.105

0.013

0.0964

MP

Be2BH3O5

data_[Be4B2H6O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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] _cell_length_a [4.4348] _cell_length_b [10.8410]...

5.957

0.004

0.7173

0.0073

MP

Ga2O3

data_[Ga8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8204] _cell_length_b [9.3944] _cell_length_c [7.2840] _cell_angle_alpha [90.0000] _cell_an...

1.204

0.284

0.3497

0.2009

MP

Lu3Ga5O12

data_[Lu24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.2674] _cell_length_b [12.2674] _cell_length_c [12.2674...

3.533

0.0

0.5875

0.0

MP

Li2MnCoO4

data_[Li4Mn2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0783] _cell_length_b [3.0...

0.537

0.076

0.2148

0.0752

MP

Al2Si4O11

data_[Al2Si4O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2278] _cell_length_b [5.2333] _cell_length_c [9.7203] _cell...

4.174

0.037

0.6282

0.0429

MP

HfVF6

data_[Hf4V4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2399] _cell_length_b [8.2399] _cell_length_c [8.2399] _cell...

3.221

0.0

0.5652

0.0

MP

CoH9(CN2)3

data_[Co6H54C18N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.9904] _cell_length_b [10.990...

2.889

0.071

0.5393

0.0714

MP

IrF3

data_[Ir6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0302] _cell_length_b [5.0302] _cell_length_c [14.1183] _cell_angle_alpha [90.0000] _cell_a...

1.141

0.0

0.3394

0.0

MP

Tl2CS3

data_[Tl8C4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2640] _cell_length_b [6.7902] _cell_length_c [9.5248] _cell...

1.763

0.086

0.4277

0.0827

MP

Li5Fe2P2(CO7)2

data_[Li10Fe4P4C4O28] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...

1.625

0.03

0.4103

0.0364

MP

Li4TiMn4(Fe2O9)2

data_[Li8Ti2Mn8Fe8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_leng...

0.436

0.106

0.1872

0.0971

MP

Na2Sr(SiO3)2

data_[Na12Sr6Si12O36] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0347] _cell_length_b [1...

3.989

0.037

0.6171

0.0429

MP

Ba2YF7

data_[Ba8Y4F28] 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 [P2_1] _cell_length_a [5.9780] _cell_length_b [12.1566] _cell_length_c [10.0458] _cel...

6.76

0.068

0.7494

0.069

MP

AlCuH28S2ClO22

data_[Al1Cu1H28S2Cl1O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

0.898

0.007

0.2957

0.0115

MP

Sr9La5I33

data_[Sr18La10I66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [12.9632] _cell_length_b [13.0554] _cell_length_c [24.5410] ...

2.118

0.075

0.4679

0.0745

MP

Sr(H8O5)2

data_[Sr4H64O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [8.9209] _cell_length_b [8.8617] _cell_length_c [11.6072] _cel...

3.442

0.046

0.5811

0.0509

MP

ErInO3

data_[Er4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8404] _cell_length_b [8.1768] _cell_length_c [5.5212] _cel...

2.882

0.08

0.5387

0.0783

MP

Li2VF5

data_[Li8V4F20] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.1012] _cell_length_b [6.7046] _cell_length_c [7.4560] _cel...

2.497

0.048

0.5053

0.0526

MP

CdHg4C6S6(Br2N3)2

data_[Cd4Hg16C24S24Br16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_gr...

1.909

0.187

0.4449

0.1485

MP

Rb2Ba(Ge4O9)2

data_[Rb12Ba6Ge48O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [12.0071] _cell_length_b ...

2.997

0.001

0.548

0.0024

MP

Li3CuF4

data_[Li6Cu2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.4369] _cell_length_b [5.5453] _cell_length_c [5.1241] _ce...

1.148

0.1

0.3406

0.0929

MP

Li3VF6

data_[Li3V1F6] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9877] _cell_length_b [4.9877] _cell_length_c [4.9619] _cell_...

2.527

0.086

0.508

0.0827

MP

CdSeO3

data_[Cd8Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8404] _cell_length_b [13.1503] _cell_length_c [8.8324] _...

3.405

0.006

0.5785

0.0101

MP

La2Th3O9

data_[La4Th6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9886] _cell_length_b [3.9886] _cell_length_c [28.4857] _c...

2.548

0.023

0.51

0.0295

MP

SiO2

data_[Si36O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.5814] _cell_length_b [14.4523] _cell_length_c [19.1217] _cell_angle_alpha [90.0000] _cell...

5.697

0.019

0.706

0.0254

MP

KZrTl2OF5

data_[K2Zr2Tl4O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [...

3.108

0.058

0.5566

0.061

MP

FePb2(CN)6

data_[Fe1Pb2C6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.1453] _cell_length_b [7.1453] ...

3.406

0.129

0.5786

0.1127

MP

LiNiO2

data_[Li4Ni4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [2.7878] _cell_length_b [5.1690] _cell_length_c [9.7328] _ce...

0.288

0.018

0.1406

0.0243

MP

TeC2Se2(N2Cl)2

data_[Te2C4Se4N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...

0.109

0.614

0.0688

0.3378

MP

SrCa2I6

data_[Sr4Ca8I24] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6134] _cell_length_b [14.7051] _cell_length_c [11.8703] _c...

3.569

0.07

0.5899

0.0706

MP

Sr4Br6O

data_[Sr8Br12O2] 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 [P4_2/nmc] _cell_length_a [9.7465] _cell_length_b [9.7465] _cell_length_c [7.3579] ...

3.484

0.085

0.5841

0.082

MP

Na3V24O58

data_[Na3V24O58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3599] _cell_length_b [10.3920] _cell_length_c [14.6059] _cell...

0.867

0.033

0.2896

0.0392

MP

LiCaFe3SnO8

data_[Li4Ca4Fe12Sn4O32] 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 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_lengt...

2.01

0.049

0.4563

0.0535

MP

Hg3SO6

data_[Hg9S3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [7.1763] _cell_length_b [7.1763] _cell_length_c [10.5683] _cell...

0.575

0.0

0.2246

0.0

MP

TlHgCl3

data_[Tl4Hg4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5124] _cell_length_b [4.4918] _cell_length_c [14.1584] _...

2.671

0.0

0.5209

0.0

MP

Rb3Li2Ga(MoO4)4

data_[Rb12Li8Ga4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_len...

4.065

0.016

0.6217

0.0221

MP

Li5Ti6FeO16

data_[Li5Ti6Fe1O16] 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 [Pm] _cell_length_a [5.9563] _cell_length_b [5.9718...

2.277

0.034

0.4842

0.0402

MP

GaBi2N3

data_[Ga8Bi16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.8449] _cell_length_b [10.6072] _cell_length_c [14.5233] _...

0.997

0.45

0.3143

0.2758

MP

SrMg14MnO16

data_[Sr1Mg14Mn1O16] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6840] _cell_length_b [8...

1.898

0.094

0.4436

0.0886

MP

Cu3Ag2Bi7Pb3S16

data_[Cu6Ag4Bi14Pb6S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_len...

0.306

0.0

0.1468

0.0

MP

LiMn5(CuO6)2

data_[Li2Mn10Cu4O24] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.3871] _cell_length_b [8.668...

0.244

0.083

0.125

0.0805

MP

VOF3

data_[V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6021] _cell_length_b [4.8274] _cell_length_c [12.8404] _cell...

2.889

0.051

0.5393

0.0552

MP

Li2Mn(CoO3)2

data_[Li8Mn4Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.7702] _cell_length_b [5.14...

1.612

0.116

0.4086

0.104

MP

NaH12RuC4S2(Cl2O)2

data_[Na4H48Ru4C16S8Cl16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 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 ...

0.069

0.22

0.0484

0.1673

MP

KPrO2

data_[K3Pr3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6795] _cell_length_b [3.6795] _cell_length_c [18.9805] _cell_...

3.663

0.0

0.5962

0.0

MP

Bi3O4F

data_[Bi12O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5896] _cell_length_b [5.7921] _cell_length_c [5.8297] _cel...

2.31

0.039

0.4875

0.0447

MP

LiHS

data_[Li8H8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mbc] _cell_length_a [7.8899] _cell_length_b [7.8899] _cell_length_c [6.1888] _ce...

3.84

0.001

0.6077

0.0024

MP

KAlH4

data_[K4Al4H16] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.4002] _cell_length_b [5.4002] _cell_length_c [12.6071] _ce...

4.805

0.005

0.6632

0.0088

MP

LiMgH3

data_[Li6Mg6H18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [4.9585] _cell_length_b [4.9585] _cell_length_c [13.3132] _cel...

0.0

0.009

0.0

0.014

MP

SiP2H18(C3Br2)2

data_[Si4P8H72C24Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

2.746

0.016

0.5274

0.0221

MP

TaMnNO2

data_[Ta4Mn4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.0617] _cell_length_b [5.2688] _...

0.86

0.146

0.2882

0.1236

MP

Y3I7O

data_[Y6I14O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.3854] _cell_length_b [8.3854] _cell_length_c [14.8904] _cell...

2.58

0.067

0.5128

0.0682

MP

La3LuSe6

data_[La12Lu4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [14.8081] _cell_length_b [17.7869] _cell_length_c [4.2036]...

0.484

0.0

0.2007

0.0

MP

Li2YIn

data_[Li8Y4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8601] _cell_length_b [6.8601] _cell_length_c [6.8601] _cel...

0.048

0.0

0.0365

0.0

MP

ZnFe4NiO8

data_[Zn8Fe32Ni8O64] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8787] _cell_length_b [11.9...

1.143

0.079

0.3397

0.0775

MP

Ho3SbO7

data_[Ho12Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.4837] _cell_length_b [10.5453] _cell_length_c [7.5045] ...

2.756

0.0

0.5282

0.0

MP

Li9Y(NiO4)2

data_[Li36Y4Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.1726] _cell_length_b [6.50...

2.795

0.088

0.5315

0.0842

MP

MgAl2O4

data_[Mg24Al48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7604] _cell_length_b [5.7604] _cell_length_c [56.7635] _c...

4.03

0.033

0.6196

0.0392

MP

Li3MnFe2(BO3)3

data_[Li6Mn2Fe4B6O18] 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 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [...

2.842

0.006

0.5354

0.0101

MP

WSe2

data_[W3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3261] _cell_length_b [3.3261] _cell_length_c [32.5904] _cell_angle_alpha [90.0000] _cell_a...

1.229

0.006

0.3537

0.0101

MP

Li4Ti3Mn2Fe3O16

data_[Li8Ti6Mn4Fe6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.654

0.061

0.2437

0.0635

MP

Sr2Al3Si3HO13

data_[Sr8Al12Si12H4O52] 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 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 [Pnma] _cell_length...

5.128

0.027

0.6795

0.0335

MP

BaBPO5

data_[Ba3B3P3O15] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [7.2284] _cell_length_b [7.2284...

5.495

0.0

0.6969

0.0

MP

Na2PO3F

data_[Na16P8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5048] _cell_length_b [7...

4.491

0.024

0.6464

0.0305

MP

KAlCr2(HO4)2

data_[K2Al2Cr4H4O16] 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 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [...

1.299

0.676

0.3646

0.3589

MP

MnP2O7

data_[Mn8P16O56] 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 [C2/c] _cell_length_a [9.4605] _cell_length_b [8.0320] _cell_length_c [13.1552] _cel...

1.031

0.031

0.3205

0.0374

MP

La3GaGe5O16

data_[La6Ga2Ge10O32] 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 [P-1] _cell_length_a [4.8890] _cell_length_b [8.21...

3.253

0.015

0.5675

0.021

MP

Na4Zr2Ti(CO4)4

data_[Na16Zr8Ti4C16O64] 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 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length...

3.174

0.0

0.5617

0.0

MP

Ba5Re3ClO15

data_[Ba10Re6Cl2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [11.1246] _cell_length_b [...

2.526

0.0

0.5079

0.0

MP

LiV3(OF3)2

data_[Li2V6O4F12] 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 [P-1] _cell_length_a [5.2280] _cell_length_b [7.2075] _...

1.268

0.08

0.3598

0.0783

MP

TlHg6Se4Br5

data_[Tl4Hg24Se16Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [14.9254] _cell_length_b ...

1.989

0.013

0.4539

0.0188

MP

Li2VCrO4

data_[Li4V2Cr2O8] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1421] _cell_length_b [5.1701] ...

1.801

0.006

0.4323

0.0101

MP

MgTa2O6

data_[Mg2Ta4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7783] _cell_length_b [4.7783] _cell_length_c [9.2644] ...

2.84

0.0

0.5353

0.0

MP

Mo6H10N2Cl14O

data_[Mo12H20N4Cl28O2] 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 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 [P1] _cell_length_a [...

1.311

0.398

0.3664

0.2539

MP

Sm3CuSe6

data_[Sm12Cu4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [7.9094] _cell_length_b [7.2113] _cell_length_c [17.2855...

0.844

0.006

0.285

0.0101

MP

ZrTl2PbS4

data_[Zr4Tl8Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.6421] _cell_length_b [8.3...

0.955

0.0

0.3066

0.0

MP

KZrCuSe3

data_[K4Zr4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9073] _cell_length_b [14.9...

0.214

0.0

0.1137

0.0

MP

Li3Cr(CO3)3

data_[Li12Cr4C12O36] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [9.4898] _cell_length_b [9.70...

2.229

0.059

0.4794

0.0618

MP

ClO2

data_[Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6742] _cell_length_b [10.9385] _cell_length_c [7.0763] _cell_angle_alpha [90.0000] _cell_a...

0.965

0.0

0.3084

0.0

MP

Na2FeO2

data_[Na8Fe4O8] 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 [Cmc2_1] _cell_length_a [3.0065] _cell_length_b [10.5928] _cell_length_c [8.5060] _c...

0.041

0.071

0.0323

0.0714

MP

KNa4Te2PdO22

data_[K2Na8Te4Pd2O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 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 ...

0.0

0.339

0.0

0.2274

MP

Li3Cu2Ni5O12

data_[Li9Cu6Ni15O36] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0239] _cell_length_b [5.033...

0.091

0.045

0.0599

0.0501

MP

Ba6YCl15

data_[Ba48Y8Cl120] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.0744] _cell_length_b [15.5927] _cell_length_c [31.0559]...

4.694

0.095

0.6574

0.0893

MP

Li3CuF6

data_[Li24Cu8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.1939] _cell_length_b [9.1706] _cell_length_c [17.2971] _c...

0.61

0.056

0.2332

0.0594

MP

Li4Zr3O8

data_[Li8Zr6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.1466] _cell_length_b [9.0384] _cell_length_c [6.2161] _cel...

3.148

0.067

0.5597

0.0682

MP

RbSO4

data_[Rb4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.6104] _cell_length_b [7.9366] _cell_length_c [7.6717] _cell_...

0.065

0.067

0.0462

0.0682

MP

Mo3(NO5)2

data_[Mo12N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.7226] _cell_length_b [8.8209] _cell_length_c [9.3181] _cel...

0.482

0.403

0.2001

0.256

MP

Sn5(PO5)2

data_[Sn10P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 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 [7.2895] _cell_length_b [7.3234] _cell_length_c [13.2359] _cell...

2.698

0.0

0.5232

0.0

MP

RbBe2F5

data_[Rb1Be2F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7221] _cell_length_b [4.7387] _cell_length_c [6.2122] _cell_a...

7.089

0.0

0.7615

0.0

MP

K3CuO2

data_[K24Cu8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.6737] _cell_length_b [8.6737] _cell_length_c [13.4969] ...

1.522

0.0

0.3967

0.0

MP

Be3Al2(SiO3)6

data_[Be6Al4Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 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 [9.3035] _cell_length_b [9...

5.332

0.001

0.6893

0.0024

MP

Sm3CrSe6

data_[Sm12Cr4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [14.1860] _cell_length_b [16.9253] _cell_length_c [4.0168]...

0.065

0.002

0.0462

0.0042

MP

Si18O29

data_[Si72O116] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [14.4417] _cell_length_b [13.9660] _cell_length_c [19.0679] _cell_angle_alpha [90.0000] _ce...

0.097

0.215

0.0629

0.1645

MP

KGd(SeO4)2

data_[K8Gd8Se16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 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 [28.0322] _cell_length_b [5....

3.183

0.0

0.5623

0.0

MP

LiCa2CuN2

data_[Li2Ca4Cu2N4] 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 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.3035] _cell_length_b [5...

1.04

0.0

0.3221

0.0

MP

Na3SbO4

data_[Na6Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.8789] _cell_length_b [6.6773] _cell_length_c [5.5157] _cell...

2.135

0.0

0.4697

0.0

MP

V(SO4)2

data_[V9S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.3341] _cell_length_b [8.3341] _cell_length_c [22.3616] _cell_an...

0.991

0.019

0.3132

0.0254

MP

BaNd2Cu(MoO4)4

data_[Ba4Nd8Cu4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_lengt...

0.038

0.046

0.0304

0.0509