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	K3LiP2O7	data_[K12Li4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [6.1362] _cell_length_b [9.498...	5.076	0.0	0.6769	0.0
MP	LiMg2Ir	data_[Li2Mg4Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8871] _cell_length_b [11.2936] _cell_length_c [15.9208] ...	0.076	2.143	0.0522	0.6787
MP	BaCa2I6	data_[Ba4Ca8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3966] _cell_length_b [10.3766] _cell_length_c [17.5097] ...	3.361	0.094	0.5754	0.0886
MP	UH5Se2O9	data_[U4H20Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 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 [8.9700] _cell_length_b [11.31...	0.038	0.456	0.0304	0.2782
MP	KC2N3	data_[K4C8N12] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [8.4438] _cell_length_b [6.6326] _cell_length_c [7.4317] _cell_an...	4.649	0.126	0.655	0.1107
MP	Rb2MnCl6	data_[Rb8Mn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1592] _cell_length_b [10.1592] _cell_length_c [10.1592...	1.204	0.0	0.3497	0.0
MP	Na2MoSeO6	data_[Na8Mo4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.4831] _cell_length_b [8.4...	3.658	0.0	0.5959	0.0
MP	MgZr4O9	data_[Mg4Zr16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [32.5224] _cell_length_b [3.4652] _cell_length_c [6.0760] _c...	3.739	0.081	0.6012	0.079
MP	CsSm2Cu3Se5	data_[Cs4Sm8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Cmcm] _cell_length_a [4.2504] _cell_length_b [1...	1.254	0.011	0.3576	0.0164
MP	Li7FeO5F	data_[Li7Fe1O5F1] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4518] _cell_length_b [5.5313] _...	0.719	0.063	0.2585	0.0651
MP	BF3	data_[B8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8455] _cell_length_b [14.2717] _cell_length_c [7.5276] _cell_angle_alpha [90.0000] _cell_a...	8.142	0.001	0.797	0.0024
MP	Li3Sb2(PO4)3	data_[Li12Sb8P12O48] 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 [C2/c] _cell_length_a [14.2918] _cell_length_b [9.4...	3.603	0.07	0.5922	0.0706
MP	Ca(SmS2)2	data_[Ca4Sm8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4892] _cell_length_b [8.4892] _cell_length_c [8.5271] _ce...	2.26	0.014	0.4825	0.0199
MP	MnTlF3	data_[Mn1Tl1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3162] _cell_length_b [4.3162] _cell_length_c [4.3162] _cel...	2.63	0.0	0.5173	0.0
MP	Mn2NiO4	data_[Mn8Ni4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Imma] _cell_length_a [5.7805] _cell_length_b [5.8868] _cell_length_c [9.2871] _cel...	0.82	0.068	0.2801	0.069
MP	NaHf2(PO4)3	data_[Na6Hf12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.8580] _cell_length_b [8.85...	5.03	0.0	0.6746	0.0
MP	Ni3B7BrO13	data_[Ni12B28Br4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.6121] _cell_length_b [8....	3.153	0.0	0.5601	0.0
MP	Ba3SrO4	data_[Ba3Sr1O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5325] _cell_length_b [5.5325] _cell_length_c [5.5325] _cel...	2.175	0.037	0.4738	0.0429
MP	Li3Ce2(BO3)3	data_[Li12Ce8B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 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 [5.8847] _cell_length_b [14...	0.234	0.032	0.1213	0.0383
MP	ReSeCl	data_[Re24Se24Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [11.8828] _cell_length_b [14.5561] _cell_length_c [11.0...	1.537	0.0	0.3987	0.0
MP	Li5Cr2O8	data_[Li5Cr2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1576] _cell_length_b [5.3632] _cell_length_c [7.8063] _cell_a...	0.545	0.063	0.2169	0.0651
MP	Cd(SbO3)2	data_[Cd1Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.3265] _cell_length_b [5.3265] _cell_length_c [4.9253] _cel...	1.414	0.0	0.3816	0.0
MP	Te7As5I	data_[Te14As10I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.0500] _cell_length_b [4.0787] _cell_length_c [14.0661] _ce...	0.616	0.01	0.2347	0.0152
MP	SiO2	data_[Si112O224] 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 [Cmme] _cell_length_a [14.0168] _cell_length_b [22.8040] _cell_length_c [20.8559] _cell_angle_alpha [90.0000] _c...	5.517	0.023	0.6979	0.0295
MP	MnO2	data_[Mn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9295] _cell_length_b [2.9295] _cell_length_c [18.8779] _cell_angle_alpha [90.0000] _cell_an...	1.579	0.061	0.4043	0.0635
MP	In(C2N3)3	data_[In4C24N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3719] _cell_length_b [12.7359] _cell_length_c [11.3279] _ce...	3.543	0.195	0.5881	0.1532
MP	YSbMo2O9	data_[Y8Sb8Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 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 [13.0877] _cell_length_b [14.3...	3.208	0.034	0.5642	0.0402
MP	HoSeO3F	data_[Ho4Se4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 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 [6.6399] _cell_length_b [6.96...	4.296	0.001	0.6354	0.0024
MP	Mg(ClO5)2	data_[Mg2Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.3214] _cell_length_b [7.3214] _cell_length_c [9.7429] _c...	0.001	0.959	0.0017	0.4433
MP	ThH10N4O17	data_[Th8H80N32O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.1980] _cell_length_b [22.8...	3.572	0.0	0.5901	0.0
MP	Ba3YI9	data_[Ba12Y4I36] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.5964] _cell_length_b [7.9861] _cell_length_c [33.6732] _cell_...	2.7	0.048	0.5234	0.0526
MP	LiVPH4O7	data_[Li8V8P8H32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9...	2.56	0.049	0.511	0.0535
MP	Tl2Pt(CN)4	data_[Tl4Pt2C8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3334] _cell_length_b [7.397...	2.568	0.068	0.5118	0.069
MP	AuC5(SCl)4	data_[Au4C20S16Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1873] _cell_length_b [11....	0.071	0.78	0.0495	0.392
MP	Na4FeO5	data_[Na16Fe4O20] 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 [P-1] _cell_length_a [5.6601] _cell_length_b [10.0011] _cell_length_c [10.0247] _c...	0.482	0.029	0.2001	0.0354
MP	Ba2SmSbO6	data_[Ba8Sm4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6233] _cell_length_b [8.6...	3.605	0.0	0.5924	0.0
MP	Ce4Y2O11	data_[Ce4Y2O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8585] _cell_length_b [3.8585] _cell_length_c [16.3514] _cel...	1.825	0.059	0.4351	0.0618
MP	LaAlO3	data_[La6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4114] _cell_length_b [5.4114] _cell_length_c [13.1883] _ce...	4.019	0.0	0.6189	0.0
MP	P4Se3Br2	data_[P32Se24Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.7844] _cell_length_b [16.2515] _cell_length_c [13.3433]...	2.014	0.0	0.4567	0.0
MP	Pd(SeBr3)2	data_[Pd1Se2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0418] _cell_length_b [7.3955] _cell_length_c [9.3681] _cel...	1.325	0.077	0.3685	0.076
MP	RbAu	data_[Rb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2020] _cell_length_b [4.2020] _cell_length_c [4.2020] _cell_angle_alpha [90.0000] _cell_...	0.37	0.0	0.1675	0.0
MP	Sr2NbGaO6	data_[Sr4Nb2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.6346] _cell_length_b [5.63...	3.246	0.009	0.567	0.014
MP	Nb2Pb3O8	data_[Nb6Pb9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [7.6450] _cell_length_b [7.6751] _cell_length_c [10.8460] _cell...	0.046	0.142	0.0353	0.1211
MP	PNO3	data_[P16N16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.4236] _cell_length_b [10.4343] _cell_length_c [14.2813] _ce...	0.675	0.896	0.2486	0.426
MP	Ag3P3HO9	data_[Ag12P12H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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/m] _cell_length_a [11.3883] _cell_length_b [10.61...	0.005	0.128	0.0061	0.112
MP	NiP(H4O3)3	data_[Ni8P8H96O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [Pnnm] _cell_length_a [11.3158] _cell_length_b [18.525...	4.135	0.106	0.6259	0.0971
MP	CsErZnSe3	data_[Cs4Er4Zn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1604] _cell_length_b [16...	2.157	0.0	0.472	0.0
MP	LiZrPd2	data_[Li2Zr2Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9635] _cell_length_b [11.2736] _cell_length_c [15.9329] _...	0.417	2.228	0.1817	0.6913
MP	BaSi2(H3O4)2	data_[Ba4Si8H24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P2_1/c] _cell_length_a [7.9319] _cell_length_b [10....	5.058	0.015	0.676	0.021
MP	CsLi2Cl3	data_[Cs4Li8Cl12] 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 [Pbcn] _cell_length_a [12.5959] _cell_length_b [7.4736] _cell_length_c [6.8858] _...	5.326	0.0	0.689	0.0
MP	PbI2	data_[Pb7I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6631] _cell_length_b [4.6631] _cell_length_c [53.2596] _cell_angle_alpha [90.0000] _cell_a...	2.402	0.001	0.4964	0.0024
MP	Sr(NdS2)2	data_[Sr4Nd8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7054] _cell_length_b [8.7054] _cell_length_c [8.6945] _ce...	2.266	0.001	0.4831	0.0024
MP	NbGaO4	data_[Nb4Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7004] _cell_length_b [3.8432] _cell_length_c [6.7271] _ce...	3.401	0.0	0.5783	0.0
MP	Tb3TaO7	data_[Tb12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.5438] _cell_length_b [10.6015] _cell_length_c [7.5250] ...	3.449	0.0	0.5816	0.0
MP	SmFeH8C6(N3O2)2	data_[Sm4Fe4H32C24N24O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	2.119	0.343	0.468	0.2292
MP	Li3VCr3O8	data_[Li9V3Cr9O24] 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 [R-3m] _cell_length_a [5.9226] _cell_length_b [5.9226...	1.274	0.038	0.3607	0.0438
MP	NiH4C2(S2N)2	data_[Ni4H16C8S16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	1.321	0.085	0.3679	0.082
MP	P2H9(CBr)3	data_[P8H36C12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_a [7.3021] _cell_length_b [17.1...	2.507	0.0	0.5062	0.0
MP	Mg2SiS4	data_[Mg8Si4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8059] _cell_length_b [7.4777] _cell_length_c [5.9591] _ce...	2.969	0.0	0.5458	0.0
MP	La2CoO4	data_[La8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.4875] _cell_length_b [12.5470] _cell_length_c [5.7484] _ce...	0.361	0.05	0.1647	0.0544
MP	HfO2	data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5564] _cell_length_b [3.3336] _cell_length_c [6.5050] _cell_angle_alpha [90.0000] _cell_ang...	3.393	0.139	0.5777	0.1192
MP	Ho(AlCl4)3	data_[Ho3Al9Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [10.8002] _cell_length_b [10.8002] _cell_length_c [15.980...	4.002	0.0	0.6179	0.0
MP	MoF3	data_[Mo6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3888] _cell_length_b [5.3888] _cell_length_c [14.6908] _cell_angle_alpha [90.0000] _cell_a...	3.375	0.0	0.5764	0.0
MP	KH2CN5	data_[K4H8C4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3206] _cell_length_b [9.9500] ...	4.016	0.0	0.6187	0.0
MP	Na5VO4	data_[Na40V8O32] 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 [Pbca] _cell_length_a [6.0293] _cell_length_b [18.2193] _cell_length_c [10.7694] _ce...	0.216	0.078	0.1144	0.0768
MP	PH9C3Br3N	data_[P4H36C12Br12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	2.663	0.134	0.5202	0.1159
MP	NaTi2(PO4)3	data_[Na4Ti8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7101] _cell_length_b [8.7965]...	2.567	0.038	0.5117	0.0438
MP	Zn11Fe25O48	data_[Zn22Fe50O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4698] _cell_length_b [18.1711] _cell_length_c [10.4896] _...	0.915	0.012	0.299	0.0176
MP	MoPO5	data_[Mo4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6597] _cell_length_b [6.4668] _cell_length_c [7.5708] _cell_...	1.216	0.023	0.3516	0.0295
MP	Rb4Cu8(GeS4)3	data_[Rb16Cu32Ge12S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4c2] _cell_length_a [12.3376] _cell_length_b ...	0.803	0.005	0.2766	0.0088
MP	BN	data_[B3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.5117] _cell_length_b [2.5117] _cell_length_c [10.9834] _cell_angle_alpha [90.0000] _cell_angle...	4.389	0.0	0.6407	0.0
MP	AlFe3(SO7)6	data_[Al2Fe6S12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.9279] _cell_length_b [10....	0.022	0.781	0.0198	0.3923
MP	Hg3Bi2(TeCl4)2	data_[Hg12Bi8Te8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.0325] _cell_length_b [...	3.006	0.0	0.5487	0.0
MP	Ba2YGaTe5	data_[Ba8Y4Ga4Te20] 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 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5221] _cell_length_b [20...	0.422	0.016	0.1831	0.0221
MP	SrGd2O4	data_[Sr4Gd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2520] _cell_length_b [3.4868] _cell_length_c [12.1505] _c...	3.077	0.011	0.5543	0.0164
MP	BiOF	data_[Bi16O16F16] 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 [Pbca] _cell_length_a [5.6775] _cell_length_b [11.8013] _cell_length_c [11.6288] _c...	3.132	0.054	0.5585	0.0577
MP	Li21(Co4O9)2	data_[Li21Co8O18] 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 [7.6933] _cell_length_b [7.8003] _cell_length_c [9.7340] _cell...	0.966	0.1	0.3086	0.0929
MP	Ho2MnNiO6	data_[Ho4Mn2Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [P2_1/c] _cell_length_a [5.2596] _cell_length_b [5....	1.87	0.0	0.4404	0.0
MP	V3O2F5	data_[V12O8F20] 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 [Immm] _cell_length_a [6.4278] _cell_length_b [7.5421] _cell_length_c [13.7607] _cell_...	1.479	0.089	0.3907	0.0849
MP	K5Mo3H2S4O2F11	data_[K20Mo12H8S16O8F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...	0.103	0.355	0.0659	0.2348
MP	K2Li2CoO4	data_[K8Li8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5089] _cell_length_b [9.12...	1.283	0.02	0.3621	0.0264
MP	Ni3Sb(PO4)4	data_[Ni3Sb1P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [Pm] _cell_length_a [4.8561] _cell_length_b [5.8764] ...	0.021	0.086	0.019	0.0827
MP	Rb2PbO3	data_[Rb8Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0857] _cell_length_b [7.5521] _cell_length_c [6.1407] _...	1.203	0.001	0.3495	0.0024
MP	Y2Ti2O7	data_[Y8Ti8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [7.2643] _cell_length_b [7.4358] _cell_length_c [10.7406] _cell_a...	2.855	0.162	0.5365	0.1336
MP	Ba5(CN3)2	data_[Ba20C8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8563] _cell_length_b [7.2711] _cell_length_c [14.1212] _cel...	0.732	0.188	0.2614	0.1491
MP	CaTeO4	data_[Ca4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.3078] _cell_length_b [12.8229] _cell_length_c [5.0711] _ce...	2.271	0.0	0.4836	0.0
MP	Mg2CoO4	data_[Mg16Co8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4091] _cell_length_b [8.4091] _cell_length_c [8.4091] _c...	0.721	0.079	0.259	0.0775
MP	Mo6N2Cl14O	data_[Mo24N8Cl56O4] 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 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 [19.8417] _cell_length_b [15.7...	0.018	1.368	0.0168	0.5407
MP	H4Pb(CO3)2	data_[H16Pb4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3378] _cell_length_b [7.8496]...	3.047	0.068	0.5519	0.069
MP	Ba2FeSbS5	data_[Ba8Fe4Sb4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2148] _cell_length_b [8.9...	0.531	0.02	0.2133	0.0264
MP	Ca12ScCo7O24	data_[Ca24Sc2Co14O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8572] _cell_length_b [9.14...	0.791	0.009	0.2741	0.014
MP	Tl2CoH12(SO7)2	data_[Tl4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	1.981	0.021	0.453	0.0275
MP	Cs2Ge2S5	data_[Cs16Ge16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1502] _cell_length_b [16.2648] _cell_length_c [9.6715] ...	2.699	0.0	0.5233	0.0
MP	SiP2O7	data_[Si2P4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3452] _cell_length_b [7.2353] _cell_length_c [6.3556] _cel...	4.941	0.087	0.6702	0.0835
MP	RbVBr3	data_[Rb6V6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [13.0846] _cell_length_b [13.0846] _cell_length_c [6.5527] _...	0.608	0.0	0.2327	0.0
MP	Li2CrFeO4	data_[Li6Cr3Fe3O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1643] _cell_length_b [5.952...	2.023	0.0	0.4577	0.0
MP	CsMgP(H6O5)2	data_[Cs4Mg4P4H48O40] 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 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 [F-43m] _cell_length_a...	4.825	0.0	0.6642	0.0
MP	CeSe2	data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.1474] _cell_length_b [13.6184] _cell_length_c [9.0749] _cell_angle_alpha [90.0000] _cell_...	0.855	0.526	0.2872	0.3057
MP	K5AlCr4(MoO4)10	data_[K10Al2Cr8Mo20O80] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	2.759	0.009	0.5285	0.014
MP	CsC2N3	data_[Cs3C6N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.8958] _cell_length_b [4.8958] _cell_length_c [23.4848] _cel...	4.159	0.0	0.6273	0.0

MP

K3LiP2O7

data_[K12Li4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [6.1362] _cell_length_b [9.498...

5.076

0.0

0.6769

0.0

MP

LiMg2Ir

data_[Li2Mg4Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8871] _cell_length_b [11.2936] _cell_length_c [15.9208] ...

0.076

2.143

0.0522

0.6787

MP

BaCa2I6

data_[Ba4Ca8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3966] _cell_length_b [10.3766] _cell_length_c [17.5097] ...

3.361

0.094

0.5754

0.0886

MP

UH5Se2O9

data_[U4H20Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 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 [8.9700] _cell_length_b [11.31...

0.038

0.456

0.0304

0.2782

MP

KC2N3

data_[K4C8N12] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [8.4438] _cell_length_b [6.6326] _cell_length_c [7.4317] _cell_an...

4.649

0.126

0.655

0.1107

MP

Rb2MnCl6

data_[Rb8Mn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1592] _cell_length_b [10.1592] _cell_length_c [10.1592...

1.204

0.0

0.3497

0.0

MP

Na2MoSeO6

data_[Na8Mo4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.4831] _cell_length_b [8.4...

3.658

0.0

0.5959

0.0

MP

MgZr4O9

data_[Mg4Zr16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [32.5224] _cell_length_b [3.4652] _cell_length_c [6.0760] _c...

3.739

0.081

0.6012

0.079

MP

CsSm2Cu3Se5

data_[Cs4Sm8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Cmcm] _cell_length_a [4.2504] _cell_length_b [1...

1.254

0.011

0.3576

0.0164

MP

Li7FeO5F

data_[Li7Fe1O5F1] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4518] _cell_length_b [5.5313] _...

0.719

0.063

0.2585

0.0651

MP

BF3

data_[B8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8455] _cell_length_b [14.2717] _cell_length_c [7.5276] _cell_angle_alpha [90.0000] _cell_a...

8.142

0.001

0.797

0.0024

MP

Li3Sb2(PO4)3

data_[Li12Sb8P12O48] 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 [C2/c] _cell_length_a [14.2918] _cell_length_b [9.4...

3.603

0.07

0.5922

0.0706

MP

Ca(SmS2)2

data_[Ca4Sm8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4892] _cell_length_b [8.4892] _cell_length_c [8.5271] _ce...

2.26

0.014

0.4825

0.0199

MP

MnTlF3

data_[Mn1Tl1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3162] _cell_length_b [4.3162] _cell_length_c [4.3162] _cel...

2.63

0.0

0.5173

0.0

MP

Mn2NiO4

data_[Mn8Ni4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Imma] _cell_length_a [5.7805] _cell_length_b [5.8868] _cell_length_c [9.2871] _cel...

0.82

0.068

0.2801

0.069

MP

NaHf2(PO4)3

data_[Na6Hf12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.8580] _cell_length_b [8.85...

5.03

0.0

0.6746

0.0

MP

Ni3B7BrO13

data_[Ni12B28Br4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.6121] _cell_length_b [8....

3.153

0.0

0.5601

0.0

MP

Ba3SrO4

data_[Ba3Sr1O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5325] _cell_length_b [5.5325] _cell_length_c [5.5325] _cel...

2.175

0.037

0.4738

0.0429

MP

Li3Ce2(BO3)3

data_[Li12Ce8B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 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 [5.8847] _cell_length_b [14...

0.234

0.032

0.1213

0.0383

MP

ReSeCl

data_[Re24Se24Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [11.8828] _cell_length_b [14.5561] _cell_length_c [11.0...

1.537

0.0

0.3987

0.0

MP

Li5Cr2O8

data_[Li5Cr2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1576] _cell_length_b [5.3632] _cell_length_c [7.8063] _cell_a...

0.545

0.063

0.2169

0.0651

MP

Cd(SbO3)2

data_[Cd1Sb2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.3265] _cell_length_b [5.3265] _cell_length_c [4.9253] _cel...

1.414

0.0

0.3816

0.0

MP

Te7As5I

data_[Te14As10I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.0500] _cell_length_b [4.0787] _cell_length_c [14.0661] _ce...

0.616

0.01

0.2347

0.0152

MP

SiO2

data_[Si112O224] 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 [Cmme] _cell_length_a [14.0168] _cell_length_b [22.8040] _cell_length_c [20.8559] _cell_angle_alpha [90.0000] _c...

5.517

0.023

0.6979

0.0295

MP

MnO2

data_[Mn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9295] _cell_length_b [2.9295] _cell_length_c [18.8779] _cell_angle_alpha [90.0000] _cell_an...

1.579

0.061

0.4043

0.0635

MP

In(C2N3)3

data_[In4C24N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3719] _cell_length_b [12.7359] _cell_length_c [11.3279] _ce...

3.543

0.195

0.5881

0.1532

MP

YSbMo2O9

data_[Y8Sb8Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 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 [13.0877] _cell_length_b [14.3...

3.208

0.034

0.5642

0.0402

MP

HoSeO3F

data_[Ho4Se4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 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 [6.6399] _cell_length_b [6.96...

4.296

0.001

0.6354

0.0024

MP

Mg(ClO5)2

data_[Mg2Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.3214] _cell_length_b [7.3214] _cell_length_c [9.7429] _c...

0.001

0.959

0.0017

0.4433

MP

ThH10N4O17

data_[Th8H80N32O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.1980] _cell_length_b [22.8...

3.572

0.0

0.5901

0.0

MP

Ba3YI9

data_[Ba12Y4I36] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.5964] _cell_length_b [7.9861] _cell_length_c [33.6732] _cell_...

2.7

0.048

0.5234

0.0526

MP

LiVPH4O7

data_[Li8V8P8H32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9...

2.56

0.049

0.511

0.0535

MP

Tl2Pt(CN)4

data_[Tl4Pt2C8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3334] _cell_length_b [7.397...

2.568

0.068

0.5118

0.069

MP

AuC5(SCl)4

data_[Au4C20S16Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1873] _cell_length_b [11....

0.071

0.78

0.0495

0.392

MP

Na4FeO5

data_[Na16Fe4O20] 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 [P-1] _cell_length_a [5.6601] _cell_length_b [10.0011] _cell_length_c [10.0247] _c...

0.482

0.029

0.2001

0.0354

MP

Ba2SmSbO6

data_[Ba8Sm4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6233] _cell_length_b [8.6...

3.605

0.0

0.5924

0.0

MP

Ce4Y2O11

data_[Ce4Y2O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8585] _cell_length_b [3.8585] _cell_length_c [16.3514] _cel...

1.825

0.059

0.4351

0.0618

MP

LaAlO3

data_[La6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4114] _cell_length_b [5.4114] _cell_length_c [13.1883] _ce...

4.019

0.0

0.6189

0.0

MP

P4Se3Br2

data_[P32Se24Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.7844] _cell_length_b [16.2515] _cell_length_c [13.3433]...

2.014

0.0

0.4567

0.0

MP

Pd(SeBr3)2

data_[Pd1Se2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0418] _cell_length_b [7.3955] _cell_length_c [9.3681] _cel...

1.325

0.077

0.3685

0.076

MP

RbAu

data_[Rb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2020] _cell_length_b [4.2020] _cell_length_c [4.2020] _cell_angle_alpha [90.0000] _cell_...

0.37

0.0

0.1675

0.0

MP

Sr2NbGaO6

data_[Sr4Nb2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.6346] _cell_length_b [5.63...

3.246

0.009

0.567

0.014

MP

Nb2Pb3O8

data_[Nb6Pb9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [7.6450] _cell_length_b [7.6751] _cell_length_c [10.8460] _cell...

0.046

0.142

0.0353

0.1211

MP

PNO3

data_[P16N16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.4236] _cell_length_b [10.4343] _cell_length_c [14.2813] _ce...

0.675

0.896

0.2486

0.426

MP

Ag3P3HO9

data_[Ag12P12H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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/m] _cell_length_a [11.3883] _cell_length_b [10.61...

0.005

0.128

0.0061

0.112

MP

NiP(H4O3)3

data_[Ni8P8H96O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [Pnnm] _cell_length_a [11.3158] _cell_length_b [18.525...

4.135

0.106

0.6259

0.0971

MP

CsErZnSe3

data_[Cs4Er4Zn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1604] _cell_length_b [16...

2.157

0.0

0.472

0.0

MP

LiZrPd2

data_[Li2Zr2Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9635] _cell_length_b [11.2736] _cell_length_c [15.9329] _...

0.417

2.228

0.1817

0.6913

MP

BaSi2(H3O4)2

data_[Ba4Si8H24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P2_1/c] _cell_length_a [7.9319] _cell_length_b [10....

5.058

0.015

0.676

0.021

MP

CsLi2Cl3

data_[Cs4Li8Cl12] 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 [Pbcn] _cell_length_a [12.5959] _cell_length_b [7.4736] _cell_length_c [6.8858] _...

5.326

0.0

0.689

0.0

MP

PbI2

data_[Pb7I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6631] _cell_length_b [4.6631] _cell_length_c [53.2596] _cell_angle_alpha [90.0000] _cell_a...

2.402

0.001

0.4964

0.0024

MP

Sr(NdS2)2

data_[Sr4Nd8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7054] _cell_length_b [8.7054] _cell_length_c [8.6945] _ce...

2.266

0.001

0.4831

0.0024

MP

NbGaO4

data_[Nb4Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7004] _cell_length_b [3.8432] _cell_length_c [6.7271] _ce...

3.401

0.0

0.5783

0.0

MP

Tb3TaO7

data_[Tb12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.5438] _cell_length_b [10.6015] _cell_length_c [7.5250] ...

3.449

0.0

0.5816

0.0

MP

SmFeH8C6(N3O2)2

data_[Sm4Fe4H32C24N24O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

2.119

0.343

0.468

0.2292

MP

Li3VCr3O8

data_[Li9V3Cr9O24] 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 [R-3m] _cell_length_a [5.9226] _cell_length_b [5.9226...

1.274

0.038

0.3607

0.0438

MP

NiH4C2(S2N)2

data_[Ni4H16C8S16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

1.321

0.085

0.3679

0.082

MP

P2H9(CBr)3

data_[P8H36C12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_a [7.3021] _cell_length_b [17.1...

2.507

0.0

0.5062

0.0

MP

Mg2SiS4

data_[Mg8Si4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8059] _cell_length_b [7.4777] _cell_length_c [5.9591] _ce...

2.969

0.0

0.5458

0.0

MP

La2CoO4

data_[La8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.4875] _cell_length_b [12.5470] _cell_length_c [5.7484] _ce...

0.361

0.05

0.1647

0.0544

MP

HfO2

data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5564] _cell_length_b [3.3336] _cell_length_c [6.5050] _cell_angle_alpha [90.0000] _cell_ang...

3.393

0.139

0.5777

0.1192

MP

Ho(AlCl4)3

data_[Ho3Al9Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [10.8002] _cell_length_b [10.8002] _cell_length_c [15.980...

4.002

0.0

0.6179

0.0

MP

MoF3

data_[Mo6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3888] _cell_length_b [5.3888] _cell_length_c [14.6908] _cell_angle_alpha [90.0000] _cell_a...

3.375

0.0

0.5764

0.0

MP

KH2CN5

data_[K4H8C4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3206] _cell_length_b [9.9500] ...

4.016

0.0

0.6187

0.0

MP

Na5VO4

data_[Na40V8O32] 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 [Pbca] _cell_length_a [6.0293] _cell_length_b [18.2193] _cell_length_c [10.7694] _ce...

0.216

0.078

0.1144

0.0768

MP

PH9C3Br3N

data_[P4H36C12Br12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

2.663

0.134

0.5202

0.1159

MP

NaTi2(PO4)3

data_[Na4Ti8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7101] _cell_length_b [8.7965]...

2.567

0.038

0.5117

0.0438

MP

Zn11Fe25O48

data_[Zn22Fe50O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4698] _cell_length_b [18.1711] _cell_length_c [10.4896] _...

0.915

0.012

0.299

0.0176

MP

MoPO5

data_[Mo4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6597] _cell_length_b [6.4668] _cell_length_c [7.5708] _cell_...

1.216

0.023

0.3516

0.0295

MP

Rb4Cu8(GeS4)3

data_[Rb16Cu32Ge12S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4c2] _cell_length_a [12.3376] _cell_length_b ...

0.803

0.005

0.2766

0.0088

MP

BN

data_[B3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.5117] _cell_length_b [2.5117] _cell_length_c [10.9834] _cell_angle_alpha [90.0000] _cell_angle...

4.389

0.0

0.6407

0.0

MP

AlFe3(SO7)6

data_[Al2Fe6S12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.9279] _cell_length_b [10....

0.022

0.781

0.0198

0.3923

MP

Hg3Bi2(TeCl4)2

data_[Hg12Bi8Te8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.0325] _cell_length_b [...

3.006

0.0

0.5487

0.0

MP

Ba2YGaTe5

data_[Ba8Y4Ga4Te20] 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 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5221] _cell_length_b [20...

0.422

0.016

0.1831

0.0221

MP

SrGd2O4

data_[Sr4Gd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2520] _cell_length_b [3.4868] _cell_length_c [12.1505] _c...

3.077

0.011

0.5543

0.0164

MP

BiOF

data_[Bi16O16F16] 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 [Pbca] _cell_length_a [5.6775] _cell_length_b [11.8013] _cell_length_c [11.6288] _c...

3.132

0.054

0.5585

0.0577

MP

Li21(Co4O9)2

data_[Li21Co8O18] 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 [7.6933] _cell_length_b [7.8003] _cell_length_c [9.7340] _cell...

0.966

0.1

0.3086

0.0929

MP

Ho2MnNiO6

data_[Ho4Mn2Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [P2_1/c] _cell_length_a [5.2596] _cell_length_b [5....

1.87

0.0

0.4404

0.0

MP

V3O2F5

data_[V12O8F20] 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 [Immm] _cell_length_a [6.4278] _cell_length_b [7.5421] _cell_length_c [13.7607] _cell_...

1.479

0.089

0.3907

0.0849

MP

K5Mo3H2S4O2F11

data_[K20Mo12H8S16O8F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...

0.103

0.355

0.0659

0.2348

MP

K2Li2CoO4

data_[K8Li8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5089] _cell_length_b [9.12...

1.283

0.02

0.3621

0.0264

MP

Ni3Sb(PO4)4

data_[Ni3Sb1P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [Pm] _cell_length_a [4.8561] _cell_length_b [5.8764] ...

0.021

0.086

0.019

0.0827

MP

Rb2PbO3

data_[Rb8Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.0857] _cell_length_b [7.5521] _cell_length_c [6.1407] _...

1.203

0.001

0.3495

0.0024

MP

Y2Ti2O7

data_[Y8Ti8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [7.2643] _cell_length_b [7.4358] _cell_length_c [10.7406] _cell_a...

2.855

0.162

0.5365

0.1336

MP

Ba5(CN3)2

data_[Ba20C8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8563] _cell_length_b [7.2711] _cell_length_c [14.1212] _cel...

0.732

0.188

0.2614

0.1491

MP

CaTeO4

data_[Ca4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.3078] _cell_length_b [12.8229] _cell_length_c [5.0711] _ce...

2.271

0.0

0.4836

0.0

MP

Mg2CoO4

data_[Mg16Co8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4091] _cell_length_b [8.4091] _cell_length_c [8.4091] _c...

0.721

0.079

0.259

0.0775

MP

Mo6N2Cl14O

data_[Mo24N8Cl56O4] 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 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 [19.8417] _cell_length_b [15.7...

0.018

1.368

0.0168

0.5407

MP

H4Pb(CO3)2

data_[H16Pb4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3378] _cell_length_b [7.8496]...

3.047

0.068

0.5519

0.069

MP

Ba2FeSbS5

data_[Ba8Fe4Sb4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2148] _cell_length_b [8.9...

0.531

0.02

0.2133

0.0264

MP

Ca12ScCo7O24

data_[Ca24Sc2Co14O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8572] _cell_length_b [9.14...

0.791

0.009

0.2741

0.014

MP

Tl2CoH12(SO7)2

data_[Tl4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

1.981

0.021

0.453

0.0275

MP

Cs2Ge2S5

data_[Cs16Ge16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1502] _cell_length_b [16.2648] _cell_length_c [9.6715] ...

2.699

0.0

0.5233

0.0

MP

SiP2O7

data_[Si2P4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3452] _cell_length_b [7.2353] _cell_length_c [6.3556] _cel...

4.941

0.087

0.6702

0.0835

MP

RbVBr3

data_[Rb6V6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [13.0846] _cell_length_b [13.0846] _cell_length_c [6.5527] _...

0.608

0.0

0.2327

0.0

MP

Li2CrFeO4

data_[Li6Cr3Fe3O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1643] _cell_length_b [5.952...

2.023

0.0

0.4577

0.0

MP

CsMgP(H6O5)2

data_[Cs4Mg4P4H48O40] 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 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 [F-43m] _cell_length_a...

4.825

0.0

0.6642

0.0

MP

CeSe2

data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.1474] _cell_length_b [13.6184] _cell_length_c [9.0749] _cell_angle_alpha [90.0000] _cell_...

0.855

0.526

0.2872

0.3057

MP

K5AlCr4(MoO4)10

data_[K10Al2Cr8Mo20O80] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

2.759

0.009

0.5285

0.014

MP

CsC2N3

data_[Cs3C6N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.8958] _cell_length_b [4.8958] _cell_length_c [23.4848] _cel...

4.159

0.0

0.6273

0.0