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	K2HS2NO7	data_[K8H4S8N4O28] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7....	5.287	0.134	0.6871	0.1159
MP	TlAgPd2	data_[Tl2Ag2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4663] _cell_length_b [11.6946] _cell_length_c [16.5294] ...	0.326	1.654	0.1534	0.5972
MP	CsSi2HO5	data_[Cs4Si8H4O20] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0464] _cell_length_b [...	4.701	0.0	0.6577	0.0
MP	SrTa2O6	data_[Sr4Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1737] _cell_length_b [7.7115] _cell_length_c [5.6764] _ce...	3.231	0.0	0.5659	0.0
MP	Mn(GaS2)2	data_[Mn1Ga2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.2370] _cell_length_b [3.7096] _cell_length_c [6.7784] _cell_a...	0.525	0.056	0.2117	0.0594
MP	VH16C4(NO4)3	data_[V4H64C16N12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_lengt...	3.101	0.065	0.5561	0.0667
MP	Li2Ti3Ni(PO4)6	data_[Li6Ti9Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...	0.017	0.042	0.0161	0.0474
MP	Al3NO3	data_[Al12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7101] _cell_length_b [5.6618] _cell_length_c [8.0683] _cell...	4.411	0.045	0.6419	0.0501
MP	Rb3Sb5O14	data_[Rb12Sb20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.3201] _cell_length_b [24.9386] _cell_length_c [7.4953] _...	1.434	0.0	0.3844	0.0
MP	Li4VCr3O8	data_[Li4V1Cr3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1172] _cell_length_b [5.1814] ...	1.98	0.006	0.4529	0.0101
MP	Te(HO)6	data_[Te4H24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.7867] _cell_length_b [8.9067] _cell_length_c [7.4029] _cell...	1.912	0.089	0.4453	0.0849
MP	Sr2MnWO6	data_[Sr4Mn2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7466] _cell_length_b [5.79...	1.899	0.0	0.4438	0.0
MP	La3Al5O12	data_[La24Al40O96] 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 [Ia-3d] _cell_length_a [12.5087] _cell_length_b [12.5087] _cell_length_c [12.5087...	3.795	0.034	0.6049	0.0402
MP	Sc2CCl2	data_[Sc2C1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4490] _cell_length_b [3.4490] _cell_length_c [10.1000] _ce...	0.882	0.0	0.2926	0.0
MP	CuH8(ClO5)2	data_[Cu4H32Cl8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.3251] _cell_length_b [12.94...	0.891	0.025	0.2943	0.0315
MP	NiS2O9	data_[Ni4S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2336] _cell_length_b [14.0388] _cell_length_c [6.5116] _cel...	1.176	0.782	0.3452	0.3926
MP	FeBO3	data_[Fe6B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.6743] _cell_length_b [4.6743] _cell_length_c [14.6926] _cell...	1.482	0.0	0.3912	0.0
MP	Li3VFe3O8	data_[Li12V4Fe12O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8791] _cell_length_b [10.235...	1.338	0.085	0.3704	0.082
MP	Li7La3Hf2O12	data_[Li56La24Hf16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.2064] _cell_length...	4.338	0.01	0.6378	0.0152
MP	Mg6MnO8	data_[Mg24Mn4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4772] _cell_length_b [8.4772] _cell_length_c [8.4772] _c...	2.289	0.0	0.4854	0.0
MP	K3NaCr2O8	data_[K12Na4Cr8O32] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3246] _cell_length_b [5.94...	3.053	0.0	0.5524	0.0
MP	Zn3CdS4	data_[Zn3Cd1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.5722] _cell_length_b [5.5722] _cell_length_c [5.5722] _cel...	1.68	0.019	0.4174	0.0254
MP	LiVF4	data_[Li8V8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9719] _cell_length_b [8.9002] _cell_length_c [11.5642] _cell_a...	1.095	0.102	0.3316	0.0943
MP	Nd10Si10N17ClO9	data_[Nd20Si20N34Cl2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	3.104	0.002	0.5563	0.0042
MP	Cs4Tc6S13	data_[Cs16Tc24S52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2081] _cell_length_b [17.3342] _cell_length_c [13.9337]...	0.989	0.0	0.3129	0.0
MP	Sr2LuTaO6	data_[Sr8Lu4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3173] _cell_length_b [8.3...	3.487	0.0	0.5843	0.0
MP	Te2SO7	data_[Te4S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.7962] _cell_length_b [6.9455] _cell_length_c [5.0002] _cel...	2.881	0.021	0.5387	0.0275
MP	K2RbTmCl6	data_[K8Rb4Tm4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.3890] _cell_length_b [11...	4.516	0.09	0.6477	0.0857
MP	Li2MnF6	data_[Li8Mn4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9884] _cell_length_b [4.6339] _cell_length_c [16.8852] _...	2.713	0.011	0.5245	0.0164
MP	RbPSe3	data_[Rb6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.6006] _cell_length_b [7.6006] _cell_length_c [19.6039] _...	1.123	0.0	0.3364	0.0
MP	CsUTe6	data_[Cs8U8Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [31.6018] _cell_length_b [8.2827] _cell_length_c [9.5065] _ce...	0.042	0.0	0.0329	0.0
MP	Li5La3Nb2O12	data_[Li20La12Nb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.1254] _cell_length_b [11....	3.475	0.058	0.5835	0.061
MP	HfBeO3	data_[Hf1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4383] _cell_length_b [3.4383] _cell_length_c [3.4383] _cel...	1.05	0.766	0.3238	0.3877
MP	Cs4Th2P5Se17	data_[Cs16Th8P20Se68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4114] _cell_length_b ...	1.312	0.0	0.3665	0.0
MP	Mg(AlB14)2	data_[Mg2Al4B56] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.1732] _cell_length_b [7.1753] _cell_length_c [10.9540] _cell...	0.826	0.0	0.2813	0.0
MP	KHo2Cu(MoO4)4	data_[K4Ho8Cu4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	1.153	0.028	0.3414	0.0345
MP	BiI	data_[Bi16I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9520] _cell_length_b [4.4081] _cell_length_c [21.6179] _cell_angle_alpha [90.0000] _cell...	0.927	0.028	0.3013	0.0345
MP	MoWSe4	data_[Mo1W1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3276] _cell_length_b [3.3276] _cell_length_c [14.3233] _ce...	1.197	0.125	0.3486	0.11
MP	TbH7C4O11	data_[Tb4H28C16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.8388] _cell_length_b [8.83...	3.558	0.0	0.5892	0.0
MP	TaCr3(CuS4)2	data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.4488] _cell_length_b [11...	0.148	0.201	0.0866	0.1566
MP	HoInGe2O7	data_[Ho4In4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.8884] _cell_length_b [9.0890...	2.652	0.027	0.5192	0.0335
MP	TiAg2O3	data_[Ti8Ag16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2973] _cell_length_b [7.9362] _cell_length_c [5.0514] _c...	1.27	0.04	0.3601	0.0456
MP	Sm4ZrO8	data_[Sm8Zr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7773] _cell_length_b [3.8746] _cell_length_c [27.8839] _ce...	2.667	0.177	0.5206	0.1426
MP	Na5Ca7Zr2TiMnSi8(O8F)4	data_[Na5Ca7Zr2Ti1Mn1Si8O32F4] 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 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 O 3.4400 0...	0.179	0.02	0.0997	0.0264
MP	LiAlVO4	data_[Li4Al4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.7807] _cell_length_b [5.9205...	1.79	0.042	0.4309	0.0474
MP	Mn21O40	data_[Mn42O80] 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 [C2] _cell_length_a [8.2761] _cell_length_b [8.4060] _cell_length_c [21.1020] _cell_angle_alpha [90.0000] _cell_an...	0.13	0.058	0.0786	0.061
MP	RbAuF4	data_[Rb4Au4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4067] _cell_length_b [6.4067] _cell_length_c [11.9971] _...	2.451	0.0	0.501	0.0
MP	ZnIn3AsSe4	data_[Zn1In3As1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9761] _cell_length_b [7.274...	0.818	0.003	0.2797	0.0058
MP	ZnS	data_[Zn16S16] 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 [3.8517] _cell_length_b [3.8517] _cell_length_c [50.4108] _cell_angle_alpha [90.0000] _cell_...	2.04	0.001	0.4595	0.0024
MP	Mg2Ga2S5	data_[Mg2Ga2S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7357] _cell_length_b [3.7357] _cell_length_c [15.4396] _ce...	1.16	0.005	0.3425	0.0088
MP	HgS	data_[Hg3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [4.4307] _cell_length_b [4.4307] _cell_length_c [9.7456] _cell_angle_alpha [90.0000] _cell_a...	1.686	0.004	0.4181	0.0073
MP	HfO2	data_[Hf34O68] 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 [P1] _cell_length_a [10.8693] _cell_length_b [10.9949] _cell_length_c [11.1355] _cell_angle_alpha [90.8040] _cell_...	3.779	0.229	0.6038	0.1722
MP	LiCr(PO3)3	data_[Li4Cr4P12O36] 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 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 [9.6727] _cell_length_b [9.7515...	3.178	0.019	0.562	0.0254
MP	U2CuP2(HO)24	data_[U4Cu2P4H48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 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 [P4/nnc] _cell_length_a ...	1.081	0.0	0.3292	0.0
MP	KTaF6	data_[K2Ta2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.3413] _cell_length_b [5.3413] _cell_length_c [10.0026] _...	6.374	0.0	0.7344	0.0
MP	Rb2S2O7	data_[Rb8S8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9284] _cell_length_b [7.6950] _cell_length_c [7.7628] _cell...	5.059	0.0	0.6761	0.0
MP	LiVF5	data_[Li4V4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2775] _cell_length_b [6.0197] _cell_length_c [12.7786]...	1.933	0.039	0.4476	0.0447
MP	Dy11Y5O24	data_[Dy11Y5O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2572] _cell_length_b [9.2572] _cell_length_c [9.2567] _cell_a...	3.963	0.0	0.6155	0.0
MP	Na3AsO4	data_[Na6As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.1279] _cell_length_b [6.0713] _cell_length_c [5.6679] _ce...	3.465	0.0	0.5828	0.0
MP	Li2MgAu	data_[Li4Mg2Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8169] _cell_length_b [10.9962] _cell_length_c [15.2761] ...	0.638	1.166	0.2399	0.4955
MP	SrEr2O4	data_[Sr1Er2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.8708] _cell_length_b [3.3467] _cell_length_c [7.0618] _cell_a...	3.097	0.29	0.5558	0.2038
MP	RbLiVPO5	data_[Rb4Li4V4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_leng...	2.355	0.128	0.4919	0.112
MP	Li5Ti(SiO4)2	data_[Li10Ti2Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.4360] _cell_length_b [7.645...	0.553	0.065	0.219	0.0667
MP	Li2Mg2(SO4)3	data_[Li8Mg8S12O48] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.3486] _cell_length_b [8.63...	5.873	0.0	0.7137	0.0
MP	SrAl4O7	data_[Sr4Al16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [9.2577] _cell_length_b [13.5460] _cell_length_c [4.8409] _c...	3.233	0.135	0.5661	0.1166
MP	BeGeIr2	data_[Be2Ge2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.0526] _cell_length_b [10.0558] _cell_length_c [14.2172] _...	0.02	3.006	0.0183	0.7914
MP	Ce2Se4O17	data_[Ce8Se16O68] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.3184] _cell_length_b [16.2277] _cell_length_c [9.4120] _ce...	0.422	0.136	0.1831	0.1172
MP	KNa2FeO3	data_[K4Na8Fe4O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6244] _cell_length_b [6.3701...	0.502	0.01	0.2056	0.0152
MP	LiPWCO7	data_[Li2P2W2C2O14] 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 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5....	2.939	0.077	0.5434	0.076
MP	Li6Ti3V(PO4)6	data_[Li6Ti3V1P6O24] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....	0.026	0.074	0.0225	0.0737
MP	ZnS	data_[Zn4S4] 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 [P6_3mc] _cell_length_a [3.8525] _cell_length_b [3.8525] _cell_length_c [12.6082] _cell_angle_alpha [90.0000] _cell_...	2.047	0.001	0.4603	0.0024
MP	Li3Mn4O8	data_[Li12Mn16O32] 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 [P-1] _cell_length_a [5.7657] _cell_length_b [9.9552] _cell_length_c [11.4414] _c...	0.27	0.13	0.1343	0.1133
MP	La4PtO7	data_[La4Pt1O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0481] _cell_length_b [7.0304] _cell_length_c [7.2604] _cell_a...	0.989	0.018	0.3129	0.0243
MP	BaYSi4N7	data_[Ba2Y2Si8N14] 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 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.1055] _cell_length_b [6.10...	2.732	0.0	0.5262	0.0
MP	LiB(S2O7)2	data_[Li8B8S32O112] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [11.1556] _cell_length_b ...	5.578	0.0	0.7006	0.0
MP	Cs2KCrCl6	data_[Cs8K4Cr4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8380] _cell_length_b [10...	1.553	0.0	0.4008	0.0
MP	Y6Al2SiS14	data_[Y6Al2Si1S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.7116] _cell_length_b [9.7116] ...	2.452	0.001	0.5011	0.0024
MP	TlIn5Se7	data_[Tl2In10Se14] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.6318] _cell_length_b [4.1404] _cell_length_c [18.1762...	0.341	0.02	0.1583	0.0264
MP	SrCaTiMnO6	data_[Sr2Ca2Ti2Mn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length...	0.712	0.039	0.257	0.0447
MP	As8S9	data_[As24S27] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.6040] _cell_length_b [9.9071] _cell_length_c [22.2252] _cell_angle_alpha [95.2571] _cell_an...	0.049	0.258	0.0371	0.1876
MP	HPbIO	data_[H4Pb4I4O4] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9452] _cell_length_b [4.2599] _...	2.721	0.0	0.5252	0.0
MP	K2Be2(SiO3)3	data_[K8Be8Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 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 [10.3149] _cell_length_b [6....	5.035	0.0	0.6749	0.0
MP	CsVCoF6	data_[Cs4V4Co4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4758] _cell_length_b [7.5012...	2.216	0.083	0.478	0.0805
MP	Cs5Th(PS4)3	data_[Cs20Th4P12S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.8984] _cell_length_b [1...	2.022	0.0	0.4576	0.0
MP	Mg2BiN3	data_[Mg8Bi4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.5675] _cell_length_b [6.0561] _cell_length_c [5.5999] _...	0.484	0.246	0.2007	0.1813
MP	LiAlSiH2O5	data_[Li4Al4Si4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...	4.885	0.029	0.6673	0.0354
MP	Li2Co3SnO8	data_[Li16Co24Sn8O64] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.0225] _cell_length_b [12....	0.227	0.061	0.1186	0.0635
MP	SrPH3O4	data_[Sr4P4H12O16] 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 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 [7.6884] _cell_length_b [7.157...	5.767	0.013	0.7091	0.0188
MP	ZnCN2	data_[Zn8C8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9996] _cell_length_b [8.9996] _cell_length_c [5.4181] _cell...	3.451	0.0	0.5818	0.0
MP	Mg149Pb	data_[Mg149Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [15.9403] _cell_length_b [15.9403] _cell_length_c [15.5569] _cell_angle_alpha [90.0000] _...	0.383	0.002	0.1715	0.0042
MP	PRuS	data_[P4Ru4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7725] _cell_length_b [5.7976] _cell_length_c [5.8409] _cell...	0.57	0.012	0.2233	0.0176
MP	Cr(Bi7O12)2	data_[Cr2Bi28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.3392] _cell_length_b [17.2593] _cell_length_c [8.7550] _ce...	0.195	0.09	0.1062	0.0857
MP	Pd(AuF4)2	data_[Pd2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5102] _cell_length_b [11.1519] _cell_length_c [7.7486] _...	0.702	0.0	0.2547	0.0
MP	ErBiO3	data_[Er6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.9985] _cell_length_b [5.9985] _cell_length_c [15.1966] _cel...	3.114	0.031	0.5571	0.0374
MP	AlFeO3	data_[Al8Fe8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.0441] _cell_length_b [8.6692] _cell_length_c [9.3770] _c...	1.996	0.044	0.4547	0.0492
MP	K5Tl3O	data_[K40Tl24O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.4848] _cell_length_b [33.5913] _cell_length_c [8.9719] _cel...	0.135	0.0	0.0808	0.0
MP	Li13Co15O28	data_[Li13Co15O28] 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 [P-1] _cell_length_a [7.7302] _cell_length_b [8.3340] _cell_length_c [8.7710] _ce...	0.347	0.144	0.1602	0.1224
MP	Al9Cr(BO9)2	data_[Al9Cr1B2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7799] _cell_length_b [7.7766] ...	3.947	0.003	0.6145	0.0058
MP	Li2MnF4	data_[Li8Mn4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8100] _cell_length_b [10.4904] _cell_length_c [5.0712] _ce...	4.276	0.046	0.6342	0.0509
MP	Ca4Mn3SbO12	data_[Ca4Mn3Sb1O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4103] _cell_length_b [5.503...	0.241	0.028	0.1239	0.0345

MP

K2HS2NO7

data_[K8H4S8N4O28] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7....

5.287

0.134

0.6871

0.1159

MP

TlAgPd2

data_[Tl2Ag2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4663] _cell_length_b [11.6946] _cell_length_c [16.5294] ...

0.326

1.654

0.1534

0.5972

MP

CsSi2HO5

data_[Cs4Si8H4O20] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0464] _cell_length_b [...

4.701

0.0

0.6577

0.0

MP

SrTa2O6

data_[Sr4Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1737] _cell_length_b [7.7115] _cell_length_c [5.6764] _ce...

3.231

0.0

0.5659

0.0

MP

Mn(GaS2)2

data_[Mn1Ga2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.2370] _cell_length_b [3.7096] _cell_length_c [6.7784] _cell_a...

0.525

0.056

0.2117

0.0594

MP

VH16C4(NO4)3

data_[V4H64C16N12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_lengt...

3.101

0.065

0.5561

0.0667

MP

Li2Ti3Ni(PO4)6

data_[Li6Ti9Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...

0.017

0.042

0.0161

0.0474

MP

Al3NO3

data_[Al12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7101] _cell_length_b [5.6618] _cell_length_c [8.0683] _cell...

4.411

0.045

0.6419

0.0501

MP

Rb3Sb5O14

data_[Rb12Sb20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.3201] _cell_length_b [24.9386] _cell_length_c [7.4953] _...

1.434

0.0

0.3844

0.0

MP

Li4VCr3O8

data_[Li4V1Cr3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1172] _cell_length_b [5.1814] ...

1.98

0.006

0.4529

0.0101

MP

Te(HO)6

data_[Te4H24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.7867] _cell_length_b [8.9067] _cell_length_c [7.4029] _cell...

1.912

0.089

0.4453

0.0849

MP

Sr2MnWO6

data_[Sr4Mn2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7466] _cell_length_b [5.79...

1.899

0.0

0.4438

0.0

MP

La3Al5O12

data_[La24Al40O96] 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 [Ia-3d] _cell_length_a [12.5087] _cell_length_b [12.5087] _cell_length_c [12.5087...

3.795

0.034

0.6049

0.0402

MP

Sc2CCl2

data_[Sc2C1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4490] _cell_length_b [3.4490] _cell_length_c [10.1000] _ce...

0.882

0.0

0.2926

0.0

MP

CuH8(ClO5)2

data_[Cu4H32Cl8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.3251] _cell_length_b [12.94...

0.891

0.025

0.2943

0.0315

MP

NiS2O9

data_[Ni4S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2336] _cell_length_b [14.0388] _cell_length_c [6.5116] _cel...

1.176

0.782

0.3452

0.3926

MP

FeBO3

data_[Fe6B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.6743] _cell_length_b [4.6743] _cell_length_c [14.6926] _cell...

1.482

0.0

0.3912

0.0

MP

Li3VFe3O8

data_[Li12V4Fe12O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8791] _cell_length_b [10.235...

1.338

0.085

0.3704

0.082

MP

Li7La3Hf2O12

data_[Li56La24Hf16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.2064] _cell_length...

4.338

0.01

0.6378

0.0152

MP

Mg6MnO8

data_[Mg24Mn4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4772] _cell_length_b [8.4772] _cell_length_c [8.4772] _c...

2.289

0.0

0.4854

0.0

MP

K3NaCr2O8

data_[K12Na4Cr8O32] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3246] _cell_length_b [5.94...

3.053

0.0

0.5524

0.0

MP

Zn3CdS4

data_[Zn3Cd1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.5722] _cell_length_b [5.5722] _cell_length_c [5.5722] _cel...

1.68

0.019

0.4174

0.0254

MP

LiVF4

data_[Li8V8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9719] _cell_length_b [8.9002] _cell_length_c [11.5642] _cell_a...

1.095

0.102

0.3316

0.0943

MP

Nd10Si10N17ClO9

data_[Nd20Si20N34Cl2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

3.104

0.002

0.5563

0.0042

MP

Cs4Tc6S13

data_[Cs16Tc24S52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2081] _cell_length_b [17.3342] _cell_length_c [13.9337]...

0.989

0.0

0.3129

0.0

MP

Sr2LuTaO6

data_[Sr8Lu4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3173] _cell_length_b [8.3...

3.487

0.0

0.5843

0.0

MP

Te2SO7

data_[Te4S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.7962] _cell_length_b [6.9455] _cell_length_c [5.0002] _cel...

2.881

0.021

0.5387

0.0275

MP

K2RbTmCl6

data_[K8Rb4Tm4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.3890] _cell_length_b [11...

4.516

0.09

0.6477

0.0857

MP

Li2MnF6

data_[Li8Mn4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9884] _cell_length_b [4.6339] _cell_length_c [16.8852] _...

2.713

0.011

0.5245

0.0164

MP

RbPSe3

data_[Rb6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.6006] _cell_length_b [7.6006] _cell_length_c [19.6039] _...

1.123

0.0

0.3364

0.0

MP

CsUTe6

data_[Cs8U8Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [31.6018] _cell_length_b [8.2827] _cell_length_c [9.5065] _ce...

0.042

0.0

0.0329

0.0

MP

Li5La3Nb2O12

data_[Li20La12Nb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.1254] _cell_length_b [11....

3.475

0.058

0.5835

0.061

MP

HfBeO3

data_[Hf1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4383] _cell_length_b [3.4383] _cell_length_c [3.4383] _cel...

1.05

0.766

0.3238

0.3877

MP

Cs4Th2P5Se17

data_[Cs16Th8P20Se68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4114] _cell_length_b ...

1.312

0.0

0.3665

0.0

MP

Mg(AlB14)2

data_[Mg2Al4B56] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.1732] _cell_length_b [7.1753] _cell_length_c [10.9540] _cell...

0.826

0.0

0.2813

0.0

MP

KHo2Cu(MoO4)4

data_[K4Ho8Cu4Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

1.153

0.028

0.3414

0.0345

MP

BiI

data_[Bi16I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9520] _cell_length_b [4.4081] _cell_length_c [21.6179] _cell_angle_alpha [90.0000] _cell...

0.927

0.028

0.3013

0.0345

MP

MoWSe4

data_[Mo1W1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3276] _cell_length_b [3.3276] _cell_length_c [14.3233] _ce...

1.197

0.125

0.3486

0.11

MP

TbH7C4O11

data_[Tb4H28C16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.8388] _cell_length_b [8.83...

3.558

0.0

0.5892

0.0

MP

TaCr3(CuS4)2

data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.4488] _cell_length_b [11...

0.148

0.201

0.0866

0.1566

MP

HoInGe2O7

data_[Ho4In4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.8884] _cell_length_b [9.0890...

2.652

0.027

0.5192

0.0335

MP

TiAg2O3

data_[Ti8Ag16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2973] _cell_length_b [7.9362] _cell_length_c [5.0514] _c...

1.27

0.04

0.3601

0.0456

MP

Sm4ZrO8

data_[Sm8Zr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7773] _cell_length_b [3.8746] _cell_length_c [27.8839] _ce...

2.667

0.177

0.5206

0.1426

MP

Na5Ca7Zr2TiMnSi8(O8F)4

data_[Na5Ca7Zr2Ti1Mn1Si8O32F4] 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 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 O 3.4400 0...

0.179

0.02

0.0997

0.0264

MP

LiAlVO4

data_[Li4Al4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.7807] _cell_length_b [5.9205...

1.79

0.042

0.4309

0.0474

MP

Mn21O40

data_[Mn42O80] 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 [C2] _cell_length_a [8.2761] _cell_length_b [8.4060] _cell_length_c [21.1020] _cell_angle_alpha [90.0000] _cell_an...

0.13

0.058

0.0786

0.061

MP

RbAuF4

data_[Rb4Au4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4067] _cell_length_b [6.4067] _cell_length_c [11.9971] _...

2.451

0.0

0.501

0.0

MP

ZnIn3AsSe4

data_[Zn1In3As1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9761] _cell_length_b [7.274...

0.818

0.003

0.2797

0.0058

MP

ZnS

data_[Zn16S16] 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 [3.8517] _cell_length_b [3.8517] _cell_length_c [50.4108] _cell_angle_alpha [90.0000] _cell_...

2.04

0.001

0.4595

0.0024

MP

Mg2Ga2S5

data_[Mg2Ga2S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7357] _cell_length_b [3.7357] _cell_length_c [15.4396] _ce...

1.16

0.005

0.3425

0.0088

MP

HgS

data_[Hg3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [4.4307] _cell_length_b [4.4307] _cell_length_c [9.7456] _cell_angle_alpha [90.0000] _cell_a...

1.686

0.004

0.4181

0.0073

MP

HfO2

data_[Hf34O68] 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 [P1] _cell_length_a [10.8693] _cell_length_b [10.9949] _cell_length_c [11.1355] _cell_angle_alpha [90.8040] _cell_...

3.779

0.229

0.6038

0.1722

MP

LiCr(PO3)3

data_[Li4Cr4P12O36] 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 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 [9.6727] _cell_length_b [9.7515...

3.178

0.019

0.562

0.0254

MP

U2CuP2(HO)24

data_[U4Cu2P4H48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 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 [P4/nnc] _cell_length_a ...

1.081

0.0

0.3292

0.0

MP

KTaF6

data_[K2Ta2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.3413] _cell_length_b [5.3413] _cell_length_c [10.0026] _...

6.374

0.0

0.7344

0.0

MP

Rb2S2O7

data_[Rb8S8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9284] _cell_length_b [7.6950] _cell_length_c [7.7628] _cell...

5.059

0.0

0.6761

0.0

MP

LiVF5

data_[Li4V4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2775] _cell_length_b [6.0197] _cell_length_c [12.7786]...

1.933

0.039

0.4476

0.0447

MP

Dy11Y5O24

data_[Dy11Y5O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.2572] _cell_length_b [9.2572] _cell_length_c [9.2567] _cell_a...

3.963

0.0

0.6155

0.0

MP

Na3AsO4

data_[Na6As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [7.1279] _cell_length_b [6.0713] _cell_length_c [5.6679] _ce...

3.465

0.0

0.5828

0.0

MP

Li2MgAu

data_[Li4Mg2Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8169] _cell_length_b [10.9962] _cell_length_c [15.2761] ...

0.638

1.166

0.2399

0.4955

MP

SrEr2O4

data_[Sr1Er2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.8708] _cell_length_b [3.3467] _cell_length_c [7.0618] _cell_a...

3.097

0.29

0.5558

0.2038

MP

RbLiVPO5

data_[Rb4Li4V4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_leng...

2.355

0.128

0.4919

0.112

MP

Li5Ti(SiO4)2

data_[Li10Ti2Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.4360] _cell_length_b [7.645...

0.553

0.065

0.219

0.0667

MP

Li2Mg2(SO4)3

data_[Li8Mg8S12O48] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.3486] _cell_length_b [8.63...

5.873

0.0

0.7137

0.0

MP

SrAl4O7

data_[Sr4Al16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [9.2577] _cell_length_b [13.5460] _cell_length_c [4.8409] _c...

3.233

0.135

0.5661

0.1166

MP

BeGeIr2

data_[Be2Ge2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.0526] _cell_length_b [10.0558] _cell_length_c [14.2172] _...

0.02

3.006

0.0183

0.7914

MP

Ce2Se4O17

data_[Ce8Se16O68] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.3184] _cell_length_b [16.2277] _cell_length_c [9.4120] _ce...

0.422

0.136

0.1831

0.1172

MP

KNa2FeO3

data_[K4Na8Fe4O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6244] _cell_length_b [6.3701...

0.502

0.01

0.2056

0.0152

MP

LiPWCO7

data_[Li2P2W2C2O14] 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 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5....

2.939

0.077

0.5434

0.076

MP

Li6Ti3V(PO4)6

data_[Li6Ti3V1P6O24] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....

0.026

0.074

0.0225

0.0737

MP

ZnS

data_[Zn4S4] 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 [P6_3mc] _cell_length_a [3.8525] _cell_length_b [3.8525] _cell_length_c [12.6082] _cell_angle_alpha [90.0000] _cell_...

2.047

0.001

0.4603

0.0024

MP

Li3Mn4O8

data_[Li12Mn16O32] 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 [P-1] _cell_length_a [5.7657] _cell_length_b [9.9552] _cell_length_c [11.4414] _c...

0.27

0.13

0.1343

0.1133

MP

La4PtO7

data_[La4Pt1O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0481] _cell_length_b [7.0304] _cell_length_c [7.2604] _cell_a...

0.989

0.018

0.3129

0.0243

MP

BaYSi4N7

data_[Ba2Y2Si8N14] 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 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.1055] _cell_length_b [6.10...

2.732

0.0

0.5262

0.0

MP

LiB(S2O7)2

data_[Li8B8S32O112] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [11.1556] _cell_length_b ...

5.578

0.0

0.7006

0.0

MP

Cs2KCrCl6

data_[Cs8K4Cr4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8380] _cell_length_b [10...

1.553

0.0

0.4008

0.0

MP

Y6Al2SiS14

data_[Y6Al2Si1S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.7116] _cell_length_b [9.7116] ...

2.452

0.001

0.5011

0.0024

MP

TlIn5Se7

data_[Tl2In10Se14] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.6318] _cell_length_b [4.1404] _cell_length_c [18.1762...

0.341

0.02

0.1583

0.0264

MP

SrCaTiMnO6

data_[Sr2Ca2Ti2Mn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length...

0.712

0.039

0.257

0.0447

MP

As8S9

data_[As24S27] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.6040] _cell_length_b [9.9071] _cell_length_c [22.2252] _cell_angle_alpha [95.2571] _cell_an...

0.049

0.258

0.0371

0.1876

MP

HPbIO

data_[H4Pb4I4O4] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9452] _cell_length_b [4.2599] _...

2.721

0.0

0.5252

0.0

MP

K2Be2(SiO3)3

data_[K8Be8Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 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 [10.3149] _cell_length_b [6....

5.035

0.0

0.6749

0.0

MP

CsVCoF6

data_[Cs4V4Co4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4758] _cell_length_b [7.5012...

2.216

0.083

0.478

0.0805

MP

Cs5Th(PS4)3

data_[Cs20Th4P12S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.8984] _cell_length_b [1...

2.022

0.0

0.4576

0.0

MP

Mg2BiN3

data_[Mg8Bi4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.5675] _cell_length_b [6.0561] _cell_length_c [5.5999] _...

0.484

0.246

0.2007

0.1813

MP

LiAlSiH2O5

data_[Li4Al4Si4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...

4.885

0.029

0.6673

0.0354

MP

Li2Co3SnO8

data_[Li16Co24Sn8O64] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.0225] _cell_length_b [12....

0.227

0.061

0.1186

0.0635

MP

SrPH3O4

data_[Sr4P4H12O16] 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 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 [7.6884] _cell_length_b [7.157...

5.767

0.013

0.7091

0.0188

MP

ZnCN2

data_[Zn8C8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9996] _cell_length_b [8.9996] _cell_length_c [5.4181] _cell...

3.451

0.0

0.5818

0.0

MP

Mg149Pb

data_[Mg149Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [15.9403] _cell_length_b [15.9403] _cell_length_c [15.5569] _cell_angle_alpha [90.0000] _...

0.383

0.002

0.1715

0.0042

MP

PRuS

data_[P4Ru4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7725] _cell_length_b [5.7976] _cell_length_c [5.8409] _cell...

0.57

0.012

0.2233

0.0176

MP

Cr(Bi7O12)2

data_[Cr2Bi28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.3392] _cell_length_b [17.2593] _cell_length_c [8.7550] _ce...

0.195

0.09

0.1062

0.0857

MP

Pd(AuF4)2

data_[Pd2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5102] _cell_length_b [11.1519] _cell_length_c [7.7486] _...

0.702

0.0

0.2547

0.0

MP

ErBiO3

data_[Er6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.9985] _cell_length_b [5.9985] _cell_length_c [15.1966] _cel...

3.114

0.031

0.5571

0.0374

MP

AlFeO3

data_[Al8Fe8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.0441] _cell_length_b [8.6692] _cell_length_c [9.3770] _c...

1.996

0.044

0.4547

0.0492

MP

K5Tl3O

data_[K40Tl24O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.4848] _cell_length_b [33.5913] _cell_length_c [8.9719] _cel...

0.135

0.0

0.0808

0.0

MP

Li13Co15O28

data_[Li13Co15O28] 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 [P-1] _cell_length_a [7.7302] _cell_length_b [8.3340] _cell_length_c [8.7710] _ce...

0.347

0.144

0.1602

0.1224

MP

Al9Cr(BO9)2

data_[Al9Cr1B2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7799] _cell_length_b [7.7766] ...

3.947

0.003

0.6145

0.0058

MP

Li2MnF4

data_[Li8Mn4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8100] _cell_length_b [10.4904] _cell_length_c [5.0712] _ce...

4.276

0.046

0.6342

0.0509

MP

Ca4Mn3SbO12

data_[Ca4Mn3Sb1O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4103] _cell_length_b [5.503...

0.241

0.028

0.1239

0.0345