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	Sr2MgSi2O7	data_[Sr8Mg4Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4936] _cell_length_b [7....	4.503	0.026	0.647	0.0325
MP	Li2SnBO4	data_[Li8Sn4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 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 [7.4874] _cell_length_b [5.12...	1.395	0.08	0.3788	0.0783
MP	Sr(ClO3)2	data_[Sr8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.7154] _cell_length_b [12.7230] _cell_length_c [7.6408] _...	5.239	0.0	0.6848	0.0
MP	Ba5SrNd2Fe4O15	data_[Ba40Sr8Nd16Fe32O120] 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 Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_leng...	2.405	0.001	0.4967	0.0024
MP	LiNi4(PO4)3	data_[Li4Ni16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.3815] _cell_length_b [14...	2.921	0.048	0.5419	0.0526
MP	Rb3NbO8	data_[Rb6Nb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.2066] _cell_length_b [7.2066] _cell_length_c [8.2548] _ce...	2.344	0.0	0.4908	0.0
MP	NaPF6	data_[Na4P4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8973] _cell_length_b [7.8973] _cell_length_c [7.8973] _cell...	7.025	0.0	0.7592	0.0
MP	CrPO4	data_[Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [5.3310] _cell_length_b [11.6121] _cell_length_c [9.2296] _cell...	1.583	0.119	0.4048	0.106
MP	Li2Mn7(P2O7)4	data_[Li8Mn28P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.8075] _cell_length_b [1...	3.529	0.015	0.5872	0.021
MP	LiMgCr3(SO4)6	data_[Li1Mg1Cr3S6O24] 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 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	2.434	0.009	0.4994	0.014
MP	TlIn2GaSe4	data_[Tl2In4Ga2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.7047] _cell_length_b [8.2...	0.303	0.046	0.1458	0.0509
MP	AlB3(H5N)6	data_[Al8B24H240N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.6306] _cell_length_b [15.4...	5.539	0.008	0.6989	0.0128
MP	Cs2MgGe3Se8	data_[Cs8Mg4Ge12Se32] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.8541] _cell_lengt...	1.469	0.0	0.3894	0.0
MP	As2(SO4)3	data_[As8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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_a [9.5952] _cell_length_b [5.4722] _cell_length_c [19.8522] _c...	4.571	0.0	0.6507	0.0
MP	MgAl2SiO7	data_[Mg8Al16Si8O56] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.6118] _cell_length_b [5.5...	0.001	0.215	0.0017	0.1645
MP	K6U2(Cu4S5)3	data_[K48U16Cu96S120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.7591] _cell_length_b [18...	0.555	0.0	0.2195	0.0
MP	Eu2H3Br	data_[Eu2H3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0721] _cell_length_b [4.0721] _cell_length_c [7.1916] _cel...	0.091	0.0	0.0599	0.0
MP	Os5C17O16	data_[Os20C68O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 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 [10.1794] _cell_length_b [16.0737] _cell_length_c [16.7169] _c...	2.023	0.226	0.4577	0.1705
MP	Li2Cr3(CoO4)3	data_[Li2Cr3Co3O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7864] _cell_length_b [5.940...	0.236	0.062	0.122	0.0643
MP	Li3UO4	data_[Li6U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4929] _cell_length_b [4.4929] _cell_length_c [8.4844] _cell...	0.378	0.0	0.1699	0.0
MP	LiP5	data_[Li4P20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5121] _cell_length_b [6.6867] _cell_length_c [6.5971] _cell_angle_alpha [90.0000] _cell...	1.367	0.008	0.3747	0.0128
MP	NdMnO3	data_[Nd4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9206] _cell_length_b [7.6684] _cell_length_c [5.5023] _cel...	1.898	0.0	0.4436	0.0
MP	ZnS	data_[Zn34S34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8532] _cell_length_b [3.8532] _cell_length_c [107.0723] _cell_angle_alpha [90.0000] _cell...	2.029	0.001	0.4583	0.0024
MP	SrLiLa15(CoO8)4	data_[Sr1Li1La15Co4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 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 [P1] _cell_length_...	0.858	0.039	0.2878	0.0447
MP	RbLaO2	data_[Rb3La3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7570] _cell_length_b [3.7570] _cell_length_c [19.7964] _cel...	3.522	0.0	0.5867	0.0
MP	Ca2FeH6	data_[Ca8Fe4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0049] _cell_length_b [7.0049] _cell_length_c [7.0049] _ce...	1.5	0.0	0.3936	0.0
MP	LiZr2(PO4)3	data_[Li2Zr4P6O24] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8414] _cell_length_b [8.9248] ...	4.39	0.031	0.6407	0.0374
MP	Gd3NbO7	data_[Gd12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5810] _cell_length_b [10.7685] _cell_length_c [7.5682] _c...	2.353	0.011	0.4917	0.0164
MP	MgAl2O4	data_[Mg16Al32O64] 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 [Cm] _cell_length_a [9.9926] _cell_length_b [5.7577] _cell_length_c [19.2083] _ce...	4.384	0.027	0.6404	0.0335
MP	SiH2	data_[Si10H20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3110] _cell_length_b [13.8874] _cell_length_c [7.4311] _cell_angle_alpha [90.0000] _cel...	4.015	0.04	0.6187	0.0456
MP	Re3S4O9	data_[Re18S24O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [16.8698] _cell_length_b [16.8698] _cell_length_c [9.5591] _ce...	0.03	1.09	0.0252	0.4771
MP	Li3AsO4	data_[Li6As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3655] _cell_length_b [5.4699] _cell_length_c [5.0515] _ce...	4.127	0.0	0.6254	0.0
MP	Tb4CdNi	data_[Tb64Cd16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.5703] _cell_length_b [13.5703] _cell_length_c [13.57...	0.06	0.0	0.0434	0.0
MP	NaCa6Ti(Si2O9)2	data_[Na1Ca6Ti1Si4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	0.262	0.317	0.1315	0.217
MP	CaHfO3	data_[Ca4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7682] _cell_length_b [8.0169] _cell_length_c [5.5808] _cel...	4.486	0.0	0.6461	0.0
MP	Te2W	data_[Te4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5529] _cell_length_b [3.5529] _cell_length_c [15.1173] _cell_angle_alpha [90.0000] _cel...	0.939	0.034	0.3036	0.0402
MP	SmTmO3	data_[Sm4Tm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9930] _cell_length_b [8.4033] _cell_length_c [5.7313] _cel...	4.921	0.052	0.6691	0.056
MP	LiFe2(SiO4)2	data_[Li6Fe12Si12O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_422] _cell_length_a [10.9074] _cell_length_b ...	0.019	0.119	0.0176	0.106
MP	CaAsO5	data_[Ca8As8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [6.5613] _cell_length_b [8.6294] _cell_length_c [15.3257] _ce...	2.061	0.405	0.4618	0.2569
MP	Sr20P12Br3O48F	data_[Sr20P12Br3O48F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a ...	4.949	0.01	0.6706	0.0152
MP	ZnH4(IO4)2	data_[Zn2H8I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9901] _cell_length_b [6.7560] _...	3.291	0.012	0.5703	0.0176
MP	Li2Fe3WO8	data_[Li8Fe12W4O32] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5604] _cell_length_b [8.5962]...	1.039	0.055	0.3219	0.0585
MP	TlF	data_[Tl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3864] _cell_length_b [5.8174] _cell_length_c [5.2374] _cell_angle_alpha [90.0000] _cell_ang...	3.205	0.0	0.564	0.0
MP	Fe5O3F7	data_[Fe10O6F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.7693] _cell_length_b [15.6000] _cell_length_c [4.7836] _cell_...	1.129	0.09	0.3374	0.0857
MP	CaClF	data_[Ca2Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9145] _cell_length_b [3.9145] _cell_length_c [6.9257] _ce...	5.67	0.0	0.7048	0.0
MP	H4CSIN2	data_[H32C8S8I8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22....	2.232	0.058	0.4797	0.061
MP	CoBi(CO)3	data_[Co16Bi16C48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [14.8727] _cell_length_b...	1.109	0.384	0.334	0.2478
MP	H4BrN	data_[H4Br1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [4.0616] _cell_length_b [4.0616] _cell_length_c [4.0616] _cell_...	4.036	0.001	0.62	0.0024
MP	Na2BrCl	data_[Na6Br3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1511] _cell_length_b [4.1511] _cell_length_c [20.3411] _c...	4.223	0.006	0.6311	0.0101
MP	Cs2GaAuF6	data_[Cs8Ga4Au4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0224] _cell_length_b [9.0...	0.963	0.138	0.3081	0.1185
MP	Li2CaGeO4	data_[Li4Ca2Ge2O8] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.1591] _cell_length_b [5.15...	4.114	0.0	0.6247	0.0
MP	BiF3	data_[Bi4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7650] _cell_length_b [5.7650] _cell_length_c [5.7650] _cell_angle_alpha [90.0000] _cell_a...	3.966	0.271	0.6157	0.1943
MP	Na2NdCuCl6	data_[Na8Nd4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4258] _cell_length_b [...	1.418	0.19	0.3821	0.1503
MP	MgTiN2	data_[Mg3Ti3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0300] _cell_length_b [3.0300] _cell_length_c [15.0355] _cel...	0.365	0.0	0.1659	0.0
MP	Li2Mn5(PO4)4	data_[Li2Mn5P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3519] _cell_length_b [8.2757]...	3.098	0.052	0.5559	0.056
MP	RbB3Te2O9	data_[Rb2B6Te4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.2465] _cell_length_b [5.6952...	3.459	0.096	0.5823	0.09
MP	Cs3Y(PO4)2	data_[Cs12Y4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [10.3698] _cell_length_b [10.530...	4.589	0.0	0.6517	0.0
MP	KBa2IO6	data_[K4Ba8I4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7457] _cell_length_b [8.7457]...	2.779	0.0	0.5302	0.0
MP	SbSI	data_[Sb4S4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.1505] _cell_length_b [10.7029] _cell_length_c [4.1432] _cel...	1.663	0.003	0.4152	0.0058
MP	NaInAs2O7	data_[Na8In8As16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4507] _cell_length_b [8....	2.357	0.0	0.492	0.0
MP	Li2TiFeO4	data_[Li16Ti8Fe8O32] 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 [C2/c] _cell_length_a [10.4806] _cell_length_b [5....	1.398	0.045	0.3793	0.0501
MP	ScH6Br3N2	data_[Sc4H24Br12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3467] _cell_length_b [10.338...	3.08	0.0	0.5545	0.0
MP	Cs2SiAs2	data_[Cs8Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.7400] _cell_length_b [14.7002] _cell_length_c [6.5221] _c...	1.035	0.0	0.3212	0.0
MP	K3SnIrCl8	data_[K6Sn2Ir2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.6859] _cell_length_b [9....	1.594	0.032	0.4063	0.0383
MP	KNa2LiTi2Fe2(SiO3)8	data_[K4Na8Li4Ti8Fe8Si32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.60...	2.056	0.0	0.4613	0.0
MP	CsH4NF2	data_[Cs4H16N4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3882] _cell_length_b [4.2017] ...	5.745	0.004	0.7081	0.0073
MP	NaTh2(PO4)3	data_[Na4Th8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [17.5770] _cell_length_b [6.8519...	4.604	0.0	0.6525	0.0
MP	Li2Mo4O13	data_[Li6Mo12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4000] _cell_length_b [8.7346] _cell_length_c [11.7321] _ce...	2.433	0.011	0.4993	0.0164
MP	Pr3ReO8	data_[Pr12Re4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5695] _cell_length_b [6.2408] _cell_length_c [15.1466] ...	1.818	0.0	0.4343	0.0
MP	FePNO4F	data_[Fe8P8N8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [...	0.016	0.812	0.0153	0.4016
MP	BaAlSiH	data_[Ba1Al1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3342] _cell_length_b [4.334...	0.709	0.0	0.2563	0.0
MP	Li3Mn5Cr2O12	data_[Li6Mn10Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0971] _cell_length_b [9.137...	0.054	0.18	0.04	0.1444
MP	BaB8O13	data_[Ba4B32O52] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [8.7552] _cell_length_b [8.7552] _cell_length_c [13.3332] _c...	5.781	0.0	0.7097	0.0
MP	Na2Tl2B10O17	data_[Na8Tl8B40O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.1398] _cell_length_b [6.52...	4.104	0.0	0.6241	0.0
MP	Ba2La2O5	data_[Ba8La8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6086] _cell_length_b [17.4494] _cell_length_c [6.6768] _ce...	2.663	0.07	0.5202	0.0706
MP	Te2Pb3(ClO3)2	data_[Te8Pb12Cl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7760] _cell_length_b [5....	2.559	0.0	0.5109	0.0
MP	SiO2	data_[Si8O16] 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 [I-4] _cell_length_a [8.7913] _cell_length_b [8.7913] _cell_length_c [5.0216] _cell_angle_alpha [90.0000] _cell_ang...	5.725	0.012	0.7072	0.0176
MP	K2PtCl6	data_[K8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9912] _cell_length_b [9.9912] _cell_length_c [9.9912] _ce...	1.857	0.0	0.4389	0.0
MP	LiB13C2	data_[Li4B52C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6752] _cell_length_b [10.8399] _cell_length_c [8.0428] _cell...	2.645	0.012	0.5186	0.0176
MP	Li7Mn10O20	data_[Li7Mn10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7167] _cell_length_b [6.1242] _cell_length_c [12.3420] _cel...	0.269	0.507	0.134	0.2985
MP	BaAsHO4	data_[Ba16As16H16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.7147] _cell_length_b [10....	3.93	0.0	0.6134	0.0
MP	Nd3Ta(Cl3O2)2	data_[Nd6Ta2Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.9263] _cell_length_b [1...	3.575	0.015	0.5903	0.021
MP	Ba2LaAg5S6	data_[Ba4La2Ag10S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1514] _cell_length_b [4....	1.465	0.0	0.3888	0.0
MP	Li3Nb2VO6	data_[Li6Nb4V2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6939] _cell_length_b [2.927...	0.498	0.087	0.2045	0.0835
MP	Cs2CeO3	data_[Cs16Ce8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.8964] _cell_length_b [13.2925] _cell_length_c [14.6178] _...	1.929	0.063	0.4472	0.0651
MP	Bi7O5F11	data_[Bi14O10F22] 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] _cell_length_a [13.5807] _cell_length_b [5.6687] _cell_length_c [9.2845] _cell...	3.907	0.0	0.612	0.0
MP	Li5B7S13	data_[Li40B56S104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [17.5913] _cell_length_b [21.9162] _cell_length_c [12.4412] _c...	3.586	0.0	0.5911	0.0
MP	Ta2CrNO5	data_[Ta8Cr4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6839] _cell_length_b [6.7337...	1.206	0.13	0.35	0.1133
MP	La3BeBiS7	data_[La6Be2Bi2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3117] _cell_length_b [10....	1.619	0.112	0.4095	0.1012
MP	Li2MnCrO4	data_[Li2Mn1Cr1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2497] _cell_length_b [2.924...	0.93	0.054	0.3019	0.0577
MP	NaNbN2	data_[Na3Nb3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1502] _cell_length_b [3.1502] _cell_length_c [17.1545] _cel...	0.81	0.013	0.278	0.0188
MP	AlTlBr4	data_[Al4Tl4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.3064] _cell_length_b [7.6336] _cell_length_c [13.3790] _...	4.1	0.0	0.6238	0.0
MP	Y3Mg2WS8	data_[Y9Mg6W3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8387] _cell_length_b [7.8387] ...	0.083	0.164	0.0558	0.1348
MP	IN2O4F5	data_[I2N4O8F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 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 [4.9942] _cell_length_b [8.0504] _ce...	1.469	0.049	0.3894	0.0535
MP	SbNCl8O	data_[Sb8N8Cl64O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.9687] _cell_length_b [11....	1.777	0.0	0.4294	0.0
MP	PdPb2F6	data_[Pd4Pb8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.0202] _cell_length_b [6.0036] _cell_length_c [5.9987] _ce...	1.133	0.0	0.3381	0.0
MP	LiFeF3	data_[Li6Fe6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5556] _cell_length_b [6.6751] _cell_length_c [8.8048] _cell...	3.132	0.082	0.5585	0.0798
MP	H8PtO6	data_[H16Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5729] _cell_length_b [5.5783] _cell_length_c [7.3371] _cell_a...	1.407	0.084	0.3806	0.0813
MP	Ag5PSeO4	data_[Ag10P2Se2O8] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.9853] _cell_length_b [6.98...	0.308	0.0	0.1474	0.0
MP	LiCrSiO4	data_[Li4Cr4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [5.6992] _cell_length_b [5....	2.812	0.044	0.5329	0.0492

MP

Sr2MgSi2O7

data_[Sr8Mg4Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4936] _cell_length_b [7....

4.503

0.026

0.647

0.0325

MP

Li2SnBO4

data_[Li8Sn4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 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 [7.4874] _cell_length_b [5.12...

1.395

0.08

0.3788

0.0783

MP

Sr(ClO3)2

data_[Sr8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.7154] _cell_length_b [12.7230] _cell_length_c [7.6408] _...

5.239

0.0

0.6848

0.0

MP

Ba5SrNd2Fe4O15

data_[Ba40Sr8Nd16Fe32O120] 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 Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_leng...

2.405

0.001

0.4967

0.0024

MP

LiNi4(PO4)3

data_[Li4Ni16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.3815] _cell_length_b [14...

2.921

0.048

0.5419

0.0526

MP

Rb3NbO8

data_[Rb6Nb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.2066] _cell_length_b [7.2066] _cell_length_c [8.2548] _ce...

2.344

0.0

0.4908

0.0

MP

NaPF6

data_[Na4P4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8973] _cell_length_b [7.8973] _cell_length_c [7.8973] _cell...

7.025

0.0

0.7592

0.0

MP

CrPO4

data_[Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [5.3310] _cell_length_b [11.6121] _cell_length_c [9.2296] _cell...

1.583

0.119

0.4048

0.106

MP

Li2Mn7(P2O7)4

data_[Li8Mn28P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.8075] _cell_length_b [1...

3.529

0.015

0.5872

0.021

MP

LiMgCr3(SO4)6

data_[Li1Mg1Cr3S6O24] 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 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

2.434

0.009

0.4994

0.014

MP

TlIn2GaSe4

data_[Tl2In4Ga2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.7047] _cell_length_b [8.2...

0.303

0.046

0.1458

0.0509

MP

AlB3(H5N)6

data_[Al8B24H240N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.6306] _cell_length_b [15.4...

5.539

0.008

0.6989

0.0128

MP

Cs2MgGe3Se8

data_[Cs8Mg4Ge12Se32] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.8541] _cell_lengt...

1.469

0.0

0.3894

0.0

MP

As2(SO4)3

data_[As8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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_a [9.5952] _cell_length_b [5.4722] _cell_length_c [19.8522] _c...

4.571

0.0

0.6507

0.0

MP

MgAl2SiO7

data_[Mg8Al16Si8O56] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.6118] _cell_length_b [5.5...

0.001

0.215

0.0017

0.1645

MP

K6U2(Cu4S5)3

data_[K48U16Cu96S120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [18.7591] _cell_length_b [18...

0.555

0.0

0.2195

0.0

MP

Eu2H3Br

data_[Eu2H3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0721] _cell_length_b [4.0721] _cell_length_c [7.1916] _cel...

0.091

0.0

0.0599

0.0

MP

Os5C17O16

data_[Os20C68O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 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 [10.1794] _cell_length_b [16.0737] _cell_length_c [16.7169] _c...

2.023

0.226

0.4577

0.1705

MP

Li2Cr3(CoO4)3

data_[Li2Cr3Co3O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7864] _cell_length_b [5.940...

0.236

0.062

0.122

0.0643

MP

Li3UO4

data_[Li6U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4929] _cell_length_b [4.4929] _cell_length_c [8.4844] _cell...

0.378

0.0

0.1699

0.0

MP

LiP5

data_[Li4P20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5121] _cell_length_b [6.6867] _cell_length_c [6.5971] _cell_angle_alpha [90.0000] _cell...

1.367

0.008

0.3747

0.0128

MP

NdMnO3

data_[Nd4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9206] _cell_length_b [7.6684] _cell_length_c [5.5023] _cel...

1.898

0.0

0.4436

0.0

MP

ZnS

data_[Zn34S34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8532] _cell_length_b [3.8532] _cell_length_c [107.0723] _cell_angle_alpha [90.0000] _cell...

2.029

0.001

0.4583

0.0024

MP

SrLiLa15(CoO8)4

data_[Sr1Li1La15Co4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 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 [P1] _cell_length_...

0.858

0.039

0.2878

0.0447

MP

RbLaO2

data_[Rb3La3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7570] _cell_length_b [3.7570] _cell_length_c [19.7964] _cel...

3.522

0.0

0.5867

0.0

MP

Ca2FeH6

data_[Ca8Fe4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0049] _cell_length_b [7.0049] _cell_length_c [7.0049] _ce...

1.5

0.0

0.3936

0.0

MP

LiZr2(PO4)3

data_[Li2Zr4P6O24] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8414] _cell_length_b [8.9248] ...

4.39

0.031

0.6407

0.0374

MP

Gd3NbO7

data_[Gd12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5810] _cell_length_b [10.7685] _cell_length_c [7.5682] _c...

2.353

0.011

0.4917

0.0164

MP

MgAl2O4

data_[Mg16Al32O64] 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 [Cm] _cell_length_a [9.9926] _cell_length_b [5.7577] _cell_length_c [19.2083] _ce...

4.384

0.027

0.6404

0.0335

MP

SiH2

data_[Si10H20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3110] _cell_length_b [13.8874] _cell_length_c [7.4311] _cell_angle_alpha [90.0000] _cel...

4.015

0.04

0.6187

0.0456

MP

Re3S4O9

data_[Re18S24O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [16.8698] _cell_length_b [16.8698] _cell_length_c [9.5591] _ce...

0.03

1.09

0.0252

0.4771

MP

Li3AsO4

data_[Li6As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3655] _cell_length_b [5.4699] _cell_length_c [5.0515] _ce...

4.127

0.0

0.6254

0.0

MP

Tb4CdNi

data_[Tb64Cd16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.5703] _cell_length_b [13.5703] _cell_length_c [13.57...

0.06

0.0

0.0434

0.0

MP

NaCa6Ti(Si2O9)2

data_[Na1Ca6Ti1Si4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

0.262

0.317

0.1315

0.217

MP

CaHfO3

data_[Ca4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7682] _cell_length_b [8.0169] _cell_length_c [5.5808] _cel...

4.486

0.0

0.6461

0.0

MP

Te2W

data_[Te4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5529] _cell_length_b [3.5529] _cell_length_c [15.1173] _cell_angle_alpha [90.0000] _cel...

0.939

0.034

0.3036

0.0402

MP

SmTmO3

data_[Sm4Tm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9930] _cell_length_b [8.4033] _cell_length_c [5.7313] _cel...

4.921

0.052

0.6691

0.056

MP

LiFe2(SiO4)2

data_[Li6Fe12Si12O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_422] _cell_length_a [10.9074] _cell_length_b ...

0.019

0.119

0.0176

0.106

MP

CaAsO5

data_[Ca8As8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [6.5613] _cell_length_b [8.6294] _cell_length_c [15.3257] _ce...

2.061

0.405

0.4618

0.2569

MP

Sr20P12Br3O48F

data_[Sr20P12Br3O48F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a ...

4.949

0.01

0.6706

0.0152

MP

ZnH4(IO4)2

data_[Zn2H8I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9901] _cell_length_b [6.7560] _...

3.291

0.012

0.5703

0.0176

MP

Li2Fe3WO8

data_[Li8Fe12W4O32] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5604] _cell_length_b [8.5962]...

1.039

0.055

0.3219

0.0585

MP

TlF

data_[Tl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3864] _cell_length_b [5.8174] _cell_length_c [5.2374] _cell_angle_alpha [90.0000] _cell_ang...

3.205

0.0

0.564

0.0

MP

Fe5O3F7

data_[Fe10O6F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.7693] _cell_length_b [15.6000] _cell_length_c [4.7836] _cell_...

1.129

0.09

0.3374

0.0857

MP

CaClF

data_[Ca2Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9145] _cell_length_b [3.9145] _cell_length_c [6.9257] _ce...

5.67

0.0

0.7048

0.0

MP

H4CSIN2

data_[H32C8S8I8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22....

2.232

0.058

0.4797

0.061

MP

CoBi(CO)3

data_[Co16Bi16C48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [14.8727] _cell_length_b...

1.109

0.384

0.334

0.2478

MP

H4BrN

data_[H4Br1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [4.0616] _cell_length_b [4.0616] _cell_length_c [4.0616] _cell_...

4.036

0.001

0.62

0.0024

MP

Na2BrCl

data_[Na6Br3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1511] _cell_length_b [4.1511] _cell_length_c [20.3411] _c...

4.223

0.006

0.6311

0.0101

MP

Cs2GaAuF6

data_[Cs8Ga4Au4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0224] _cell_length_b [9.0...

0.963

0.138

0.3081

0.1185

MP

Li2CaGeO4

data_[Li4Ca2Ge2O8] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.1591] _cell_length_b [5.15...

4.114

0.0

0.6247

0.0

MP

BiF3

data_[Bi4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7650] _cell_length_b [5.7650] _cell_length_c [5.7650] _cell_angle_alpha [90.0000] _cell_a...

3.966

0.271

0.6157

0.1943

MP

Na2NdCuCl6

data_[Na8Nd4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4258] _cell_length_b [...

1.418

0.19

0.3821

0.1503

MP

MgTiN2

data_[Mg3Ti3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0300] _cell_length_b [3.0300] _cell_length_c [15.0355] _cel...

0.365

0.0

0.1659

0.0

MP

Li2Mn5(PO4)4

data_[Li2Mn5P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3519] _cell_length_b [8.2757]...

3.098

0.052

0.5559

0.056

MP

RbB3Te2O9

data_[Rb2B6Te4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.2465] _cell_length_b [5.6952...

3.459

0.096

0.5823

0.09

MP

Cs3Y(PO4)2

data_[Cs12Y4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [10.3698] _cell_length_b [10.530...

4.589

0.0

0.6517

0.0

MP

KBa2IO6

data_[K4Ba8I4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7457] _cell_length_b [8.7457]...

2.779

0.0

0.5302

0.0

MP

SbSI

data_[Sb4S4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.1505] _cell_length_b [10.7029] _cell_length_c [4.1432] _cel...

1.663

0.003

0.4152

0.0058

MP

NaInAs2O7

data_[Na8In8As16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4507] _cell_length_b [8....

2.357

0.0

0.492

0.0

MP

Li2TiFeO4

data_[Li16Ti8Fe8O32] 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 [C2/c] _cell_length_a [10.4806] _cell_length_b [5....

1.398

0.045

0.3793

0.0501

MP

ScH6Br3N2

data_[Sc4H24Br12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3467] _cell_length_b [10.338...

3.08

0.0

0.5545

0.0

MP

Cs2SiAs2

data_[Cs8Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.7400] _cell_length_b [14.7002] _cell_length_c [6.5221] _c...

1.035

0.0

0.3212

0.0

MP

K3SnIrCl8

data_[K6Sn2Ir2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.6859] _cell_length_b [9....

1.594

0.032

0.4063

0.0383

MP

KNa2LiTi2Fe2(SiO3)8

data_[K4Na8Li4Ti8Fe8Si32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.60...

2.056

0.0

0.4613

0.0

MP

CsH4NF2

data_[Cs4H16N4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3882] _cell_length_b [4.2017] ...

5.745

0.004

0.7081

0.0073

MP

NaTh2(PO4)3

data_[Na4Th8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [17.5770] _cell_length_b [6.8519...

4.604

0.0

0.6525

0.0

MP

Li2Mo4O13

data_[Li6Mo12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4000] _cell_length_b [8.7346] _cell_length_c [11.7321] _ce...

2.433

0.011

0.4993

0.0164

MP

Pr3ReO8

data_[Pr12Re4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5695] _cell_length_b [6.2408] _cell_length_c [15.1466] ...

1.818

0.0

0.4343

0.0

MP

FePNO4F

data_[Fe8P8N8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [...

0.016

0.812

0.0153

0.4016

MP

BaAlSiH

data_[Ba1Al1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3342] _cell_length_b [4.334...

0.709

0.0

0.2563

0.0

MP

Li3Mn5Cr2O12

data_[Li6Mn10Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0971] _cell_length_b [9.137...

0.054

0.18

0.04

0.1444

MP

BaB8O13

data_[Ba4B32O52] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [8.7552] _cell_length_b [8.7552] _cell_length_c [13.3332] _c...

5.781

0.0

0.7097

0.0

MP

Na2Tl2B10O17

data_[Na8Tl8B40O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.1398] _cell_length_b [6.52...

4.104

0.0

0.6241

0.0

MP

Ba2La2O5

data_[Ba8La8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6086] _cell_length_b [17.4494] _cell_length_c [6.6768] _ce...

2.663

0.07

0.5202

0.0706

MP

Te2Pb3(ClO3)2

data_[Te8Pb12Cl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7760] _cell_length_b [5....

2.559

0.0

0.5109

0.0

MP

SiO2

data_[Si8O16] 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 [I-4] _cell_length_a [8.7913] _cell_length_b [8.7913] _cell_length_c [5.0216] _cell_angle_alpha [90.0000] _cell_ang...

5.725

0.012

0.7072

0.0176

MP

K2PtCl6

data_[K8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9912] _cell_length_b [9.9912] _cell_length_c [9.9912] _ce...

1.857

0.0

0.4389

0.0

MP

LiB13C2

data_[Li4B52C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6752] _cell_length_b [10.8399] _cell_length_c [8.0428] _cell...

2.645

0.012

0.5186

0.0176

MP

Li7Mn10O20

data_[Li7Mn10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7167] _cell_length_b [6.1242] _cell_length_c [12.3420] _cel...

0.269

0.507

0.134

0.2985

MP

BaAsHO4

data_[Ba16As16H16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.7147] _cell_length_b [10....

3.93

0.0

0.6134

0.0

MP

Nd3Ta(Cl3O2)2

data_[Nd6Ta2Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.9263] _cell_length_b [1...

3.575

0.015

0.5903

0.021

MP

Ba2LaAg5S6

data_[Ba4La2Ag10S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1514] _cell_length_b [4....

1.465

0.0

0.3888

0.0

MP

Li3Nb2VO6

data_[Li6Nb4V2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6939] _cell_length_b [2.927...

0.498

0.087

0.2045

0.0835

MP

Cs2CeO3

data_[Cs16Ce8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.8964] _cell_length_b [13.2925] _cell_length_c [14.6178] _...

1.929

0.063

0.4472

0.0651

MP

Bi7O5F11

data_[Bi14O10F22] 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] _cell_length_a [13.5807] _cell_length_b [5.6687] _cell_length_c [9.2845] _cell...

3.907

0.0

0.612

0.0

MP

Li5B7S13

data_[Li40B56S104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [17.5913] _cell_length_b [21.9162] _cell_length_c [12.4412] _c...

3.586

0.0

0.5911

0.0

MP

Ta2CrNO5

data_[Ta8Cr4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6839] _cell_length_b [6.7337...

1.206

0.13

0.35

0.1133

MP

La3BeBiS7

data_[La6Be2Bi2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3117] _cell_length_b [10....

1.619

0.112

0.4095

0.1012

MP

Li2MnCrO4

data_[Li2Mn1Cr1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2497] _cell_length_b [2.924...

0.93

0.054

0.3019

0.0577

MP

NaNbN2

data_[Na3Nb3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1502] _cell_length_b [3.1502] _cell_length_c [17.1545] _cel...

0.81

0.013

0.278

0.0188

MP

AlTlBr4

data_[Al4Tl4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.3064] _cell_length_b [7.6336] _cell_length_c [13.3790] _...

4.1

0.0

0.6238

0.0

MP

Y3Mg2WS8

data_[Y9Mg6W3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8387] _cell_length_b [7.8387] ...

0.083

0.164

0.0558

0.1348

MP

IN2O4F5

data_[I2N4O8F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 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 [4.9942] _cell_length_b [8.0504] _ce...

1.469

0.049

0.3894

0.0535

MP

SbNCl8O

data_[Sb8N8Cl64O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.9687] _cell_length_b [11....

1.777

0.0

0.4294

0.0

MP

PdPb2F6

data_[Pd4Pb8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.0202] _cell_length_b [6.0036] _cell_length_c [5.9987] _ce...

1.133

0.0

0.3381

0.0

MP

LiFeF3

data_[Li6Fe6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5556] _cell_length_b [6.6751] _cell_length_c [8.8048] _cell...

3.132

0.082

0.5585

0.0798

MP

H8PtO6

data_[H16Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5729] _cell_length_b [5.5783] _cell_length_c [7.3371] _cell_a...

1.407

0.084

0.3806

0.0813

MP

Ag5PSeO4

data_[Ag10P2Se2O8] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.9853] _cell_length_b [6.98...

0.308

0.0

0.1474

0.0

MP

LiCrSiO4

data_[Li4Cr4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [5.6992] _cell_length_b [5....

2.812

0.044

0.5329

0.0492