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	RbLiBr2	data_[Rb4Li4Br8] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4182] _cell_length_b [15.3512] _cell_length_c [7.7882] _c...	4.322	0.005	0.6368	0.0088
MP	LiMn4P7O24	data_[Li2Mn8P14O48] 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 [10.3129] _cell_length_b [10.47...	0.903	0.034	0.2967	0.0402
MP	SmZnCuP2	data_[Sm1Zn1Cu1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0349] _cell_length_b [4.034...	0.033	0.0	0.0272	0.0
MP	H8C3S2	data_[H32C12S8] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2493] _cell_length_b [11.0843] _cell_length_c [8.1613] _cel...	3.994	0.067	0.6174	0.0682
MP	AlP	data_[Al4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5071] _cell_length_b [5.5071] _cell_length_c [5.5071] _cell_angle_alpha [90.0000] _cell_an...	1.629	0.0	0.4108	0.0
MP	K3P4H5O14	data_[K12P16H20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4588] _cell_length_b [9.0435...	5.414	0.002	0.6931	0.0042
MP	KGdPdO3	data_[K4Gd4Pd4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1699] _cell_length_b [3.939...	0.715	0.036	0.2576	0.042
MP	NaGdTiO4	data_[Na2Gd2Ti2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7419] _cell_length_b [3.7...	0.037	0.026	0.0298	0.0325
MP	LiHfHg2	data_[Li2Hf2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4006] _cell_length_b [11.7064] _cell_length_c [16.5479] ...	0.05	1.864	0.0377	0.6342
MP	NaAl(SiO3)2	data_[Na4Al4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [9.5638] _cell_length_b [8.66...	5.225	0.031	0.6842	0.0374
MP	LiV3O4	data_[Li4V12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [6.0355] _cell_length_b [8.7093] _cell_length_c [6.0363] _cell...	0.426	0.019	0.1843	0.0254
MP	K4MoO5	data_[K24Mo6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3582] _cell_length_b [10.3409] _cell_length_c [17.1326] _cel...	3.168	0.0	0.5612	0.0
MP	Cu2(SO4)3	data_[Cu12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1859] _cell_length_b [8.1859] _cell_length_c [22.3472] _cel...	0.114	0.0	0.0711	0.0
MP	KCoP2H5O9	data_[K4Co4P8H20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 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 [Pna2_1] _cell_length_a ...	3.437	0.002	0.5808	0.0042
MP	Lu2S3	data_[Lu12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [6.7409] _cell_length_b [6.7409] _cell_length_c [18.4407] _cell_angle_alpha [90.0000] _cel...	2.406	0.039	0.4968	0.0447
MP	LiMn2P3O10	data_[Li4Mn8P12O40] 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 [C2/c] _cell_length_a [14.1371] _cell_length_b [8.69...	3.689	0.044	0.598	0.0492
MP	TaTlS3	data_[Ta4Tl4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4271] _cell_length_b [3.5235] _cell_length_c [14.7247] _ce...	0.596	0.001	0.2298	0.0024
MP	LiP2WO7	data_[Li2P4W2O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5758] _cell_length_b [6.6268] _...	3.508	0.047	0.5857	0.0518
MP	Tb7CoI12	data_[Tb21Co3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.7290] _cell_length_b [15.7290] _cell_length_c [10.9957] _...	0.276	0.0	0.1365	0.0
MP	Ba3TiFe2O9	data_[Ba6Ti2Fe4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P6_3mc] _cell_length_a [5.7745] _cell_length_b [5....	0.246	0.0	0.1257	0.0
MP	TaTiNb2	data_[Ta2Ti2Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3452] _cell_length_b [11.2284] _cell_length_c [15.8662] _...	0.1	4.424	0.0644	0.9269
MP	Na6MgO4	data_[Na12Mg2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [7.4960] _cell_length_b [7.4960] _cell_length_c [5.5085] ...	2.319	0.019	0.4883	0.0254
MP	AsSXeNF10	data_[As8S8Xe8N8F80] 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 Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9....	2.996	0.3	0.5479	0.2088
MP	RbMg30AlO32	data_[Rb1Mg30Al1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [P4/mmm] _cell_length_a [8.6122] _cell_length_b [8...	3.952	0.078	0.6148	0.0768
MP	LiS	data_[Li8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.7791] _cell_length_b [4.7791] _cell_length_c [13.9699] _cell_angle_alpha [90.0000] _cell_a...	0.429	0.212	0.1852	0.1628
MP	Sn2PClO4	data_[Sn8P4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [13.7995] _cell_length_b [8.935...	2.571	0.0	0.512	0.0
MP	NaEuAsS4	data_[Na4Eu4As4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.0148] _cell_length_b [10....	0.023	0.0	0.0205	0.0
MP	B2O3	data_[B8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.8756] _cell_length_b [4.6696] _cell_length_c [4.1695] _cell_angle_alpha [90.0000] _cell_an...	8.375	0.006	0.8042	0.0101
MP	NdLuO3	data_[Nd4Lu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9796] _cell_length_b [8.3271] _cell_length_c [5.7317] _cel...	4.887	0.023	0.6674	0.0295
MP	ZnS	data_[Zn8S8] 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 [3.8534] _cell_length_b [3.8534] _cell_length_c [25.1896] _cell_angle_alpha [90.0000] _cell_...	2.034	0.001	0.4589	0.0024
MP	Nd8Sb2S15	data_[Nd64Sb16S120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1cd] _cell_length_a [15.7443] _cell_length_b [15.7443] _cell_length_c [19.83...	1.831	0.0	0.4358	0.0
MP	Na2BiPCO7	data_[Na4Bi2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	3.66	0.0	0.596	0.0
MP	CaSO4	data_[Ca4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9040] _cell_length_b [5.3958] _cell_length_c [6.8852] _cell_...	5.965	0.056	0.7176	0.0594
MP	TbPtF7	data_[Tb4Pt4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9716] _cell_length_b [5.5461] _cell_length_c [12.0378] _...	2.174	0.0	0.4737	0.0
MP	Li5MnO4	data_[Li40Mn8O32] 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 [Pbca] _cell_length_a [8.8441] _cell_length_b [9.4743] _cell_length_c [9.4676] _ce...	0.812	0.043	0.2785	0.0483
MP	Mn4P2O9	data_[Mn16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7752] _cell_length_b [11.7062] _cell_length_c [9.6533] _c...	2.527	0.026	0.508	0.0325
MP	LiCuPO4	data_[Li12Cu12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2610] _cell_length_b [7...	0.06	0.104	0.0434	0.0957
MP	La2WO6	data_[La16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0619] _cell_length_b [11.7045] _cell_length_c [5.6809] _ce...	3.262	0.031	0.5682	0.0374
MP	MnFe3(PO4)4	data_[Mn2Fe6P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7388] _cell_length_b [9.9372] ...	0.237	0.032	0.1224	0.0383
MP	As2Se3(NF6)2	data_[As8Se12N8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.0938] _cell_length_b [8.8603...	2.351	0.108	0.4915	0.0985
MP	CuH10(CO4)2	data_[Cu4H40C8O32] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0874] _cell_length_b [8.189...	0.269	0.097	0.134	0.0907
MP	Na2Ge2Se5	data_[Na16Ge16Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.5203] _cell_length_b [13.8147] _cell_length_c [11.266...	1.854	0.007	0.4385	0.0115
MP	Co5Se4(BrO6)2	data_[Co5Se4Br2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5649] _cell_length_b [7.884...	2.528	0.0	0.5081	0.0
MP	MnHO2	data_[Mn8H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.1174] _cell_length_b [6.2582] _cell_length_c [8.7936] _cell_...	1.11	0.059	0.3342	0.0618
MP	KNaH2	data_[K1Na1H2] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7832] _cell_length_b [3.7832] _cell_length_c [5.3377] _cell...	2.499	0.055	0.5055	0.0585
MP	RbGe2N3	data_[Rb4Ge8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.1605] _cell_length_b [6.0872] _cell_length_c [5.3865] _...	1.088	0.0	0.3304	0.0
MP	KDy(SeO4)2	data_[K8Dy8Se16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [27.8330] _cell_length_b [5....	3.591	0.0	0.5914	0.0
MP	Na3VH11IO13	data_[Na6V2H22I2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 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 [6....	0.181	0.46	0.1005	0.2799
MP	Fe2(SO4)3	data_[Fe12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.3691] _cell_length_b [8.3691] _cell_length_c [22.6156] _cel...	0.005	0.0	0.0061	0.0
MP	TlCd(NO2)3	data_[Tl3Cd3N9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8125] _cell_length_b [7.8125] ...	2.14	0.088	0.4702	0.0842
MP	In2BiSe4I	data_[In8Bi4Se16I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1822] _cell_length_b [4.1...	1.49	0.012	0.3923	0.0176
MP	VCl2O	data_[V2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5031] _cell_length_b [13.1728] _cell_length_c [3.7396] _cell_...	1.804	0.098	0.4326	0.0914
MP	Pb(IO3)2	data_[Pb4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0697] _cell_length_b [7.2047] _cell_length_c [13.3791] _cell_...	3.049	0.006	0.5521	0.0101
MP	Li5MnF8	data_[Li10Mn2F16] 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 [Cmmm] _cell_length_a [5.7123] _cell_length_b [8.8617] _cell_length_c [5.8213] _ce...	1.984	0.041	0.4534	0.0465
MP	GdPS4	data_[Gd16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.8072] _cell_length_b [10.8072] _cell_length_c [19.218...	1.48	0.0	0.3909	0.0
MP	LiSn2P4H3O16	data_[Li1Sn2P4H3O16] 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 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 [P1] _cell_length_a [4....	3.496	0.041	0.5849	0.0465
MP	KCu2H3(SO5)2	data_[K2Cu4H6S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.10...	0.519	0.005	0.2101	0.0088
MP	V4OF11	data_[V4O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2422] _cell_length_b [5.4539] _cell_length_c [9.1163] _cell_angl...	1.574	0.003	0.4036	0.0058
MP	Li3Fe2F9	data_[Li12Fe8F36] 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 [Pnma] _cell_length_a [9.5224] _cell_length_b [7.8168] _cell_length_c [10.6822] _c...	3.896	0.088	0.6113	0.0842
MP	K6Pb2O5	data_[K12Pb4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5169] _cell_length_b [7.7433] _cell_length_c [12.6590] _cell...	2.125	0.0	0.4686	0.0
MP	Li4Mn3CuNi2(PO4)6	data_[Li4Mn3Cu1Ni2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	0.03	0.083	0.0252	0.0805
MP	Na5BrCl4	data_[Na15Br3Cl12] 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 [4.0740] _cell_length_b [4.0740] _cell_length_c [49.9126] ...	4.27	0.005	0.6339	0.0088
MP	Ba2TaInO6	data_[Ba8Ta4In4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3999] _cell_length_b [8.3...	3.946	0.0	0.6144	0.0
MP	Lu2SeO2	data_[Lu2Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7520] _cell_length_b [3.7520] _cell_length_c [6.7105] _cel...	2.026	0.0	0.458	0.0
MP	H10S(NO)4	data_[H40S4N16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.2003] _cell_length_b [11.083...	5.132	0.124	0.6797	0.1093
MP	V(PO3)3	data_[V12P36O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [13.4613] _cell_length_b [19.4277] _cell_length_c [9.6291] _cell...	2.179	0.0	0.4743	0.0
MP	NdFe4(CuO4)3	data_[Nd2Fe8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.4866] _cell_length_b [7.48...	0.873	0.021	0.2908	0.0275
MP	Ti3V2O9	data_[Ti12V8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.5764] _cell_length_b [5.4207] _cell_length_c [6.9139] _cel...	1.577	0.246	0.404	0.1813
MP	Na2CuBSO7	data_[Na4Cu2B2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 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_1/m] _cell_length_a...	0.97	0.085	0.3094	0.082
MP	Mo2N2O7	data_[Mo4N4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2591] _cell_length_b [7.6123] _cell_length_c [8.1381] _cell_a...	1.333	1.064	0.3697	0.4706
MP	Na4Bi2C4SO16	data_[Na32Bi16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F222] _cell_length...	0.349	0.041	0.1609	0.0465
MP	Na2CrNiF7	data_[Na8Cr4Ni4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2819] _cell_length_b [10.4...	4.078	0.0	0.6225	0.0
MP	SiO2	data_[Si28O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [12.5804] _cell_length_b [8.5630] _cell_length_c [15.2315] _cell_angle_alpha [90.0000] _cell...	5.819	0.015	0.7113	0.021
MP	MnCo(PO4)2	data_[Mn2Co2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8364] _cell_length_b [5.92...	0.719	0.03	0.2585	0.0364
MP	MnAs2F12	data_[Mn4As8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6793] _cell_length_b [7.6793] _cell_length_c [15.6060] _c...	2.768	0.0	0.5292	0.0
MP	Rb3Hg2S3ClO12	data_[Rb6Hg4S6Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	2.456	0.0	0.5015	0.0
MP	Nd2S3	data_[Nd32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6033] _cell_length_b [8.6033] _cell_length_c [25.6968] _cell_angle_alpha [90.0000] _cell...	1.836	0.02	0.4364	0.0264
MP	VP2O7	data_[V8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [9.6829] _cell_length_b [8.0365] _cell_length_c [13.3814] _cell_...	1.325	0.031	0.3685	0.0374
MP	BaTmCo4O7	data_[Ba4Tm4Co16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.0436] _cell_length_b [...	0.921	0.06	0.3001	0.0626
MP	NaSiBO4	data_[Na18Si18B18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [14.0368] _cell_length_b [14...	5.503	0.001	0.6972	0.0024
MP	K2Bi8Se13	data_[K4Bi16Se26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [17.7838] _cell_length_b [4.2468] _cell_length_c [18.8342]...	0.136	0.027	0.0813	0.0335
MP	K2LiTa6(PO8)3	data_[K2Li1Ta6P3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....	3.043	0.0	0.5516	0.0
MP	CaTlCl3	data_[Ca4Tl4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1270] _cell_length_b [13.8760] _cell_length_c [10.3484] ...	4.209	0.0	0.6303	0.0
MP	Li2FePO5	data_[Li4Fe2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.4297] _cell_length_b [6.42...	0.622	0.071	0.2361	0.0714
MP	In4H12C15O31	data_[In8H24C30O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [Im-3] _cell_length_a [12.3677] _cell_length_b [12.36...	0.486	0.171	0.2012	0.139
MP	In2AgTe3I	data_[In4Ag2Te6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.0198] _cell_length_b [4.5433...	0.459	0.024	0.1938	0.0305
MP	GaPO4	data_[Ga3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0091] _cell_length_b [5.0091] _cell_length_c [11.2474] _ce...	4.439	0.0	0.6435	0.0
MP	AsH9C2S(NO)4	data_[As2H18C4S2N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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...	3.093	0.081	0.5555	0.079
MP	Li2Mn3Cr3O12	data_[Li2Mn3Cr3O12] 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 [5.1171] _cell_length_b [8.80...	0.073	0.129	0.0506	0.1127
MP	LaCeSb2(SBr)4	data_[La4Ce4Sb8S16Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_len...	0.433	0.011	0.1863	0.0164
MP	SiO2	data_[Si72O144] 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 [Imma] _cell_length_a [15.1274] _cell_length_b [18.9060] _cell_length_c [14.3522] _cell_angle_alpha [90.0000] _ce...	5.607	0.017	0.7019	0.0232
MP	KHg5Br11	data_[K2Hg10Br22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8959] _cell_length_b [15.6790] _cell_length_c [6.9907] _...	2.138	0.016	0.47	0.0221
MP	Fe21HO32	data_[Fe84H4O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.0838] _cell_length_b [12.1375] _cell_length_c [17.0741]...	1.325	0.151	0.3685	0.1268
MP	Pb3IF5	data_[Pb12I4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3100] _cell_length_b [7.5069] _cell_length_c [22.8770] _c...	3.117	0.074	0.5573	0.0737
MP	Cd(In2I3)2	data_[Cd2In8I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [9.1578] _cell_length_b [9.1578] _cell_length_c [10.0036] _...	1.534	0.008	0.3983	0.0128
MP	BaSrMg2	data_[Ba2Sr2Mg4] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.9093] _cell_length_b [15.5321] _cell_length_c [19.6495] ...	0.01	1.435	0.0106	0.5547
MP	LiHfAu2	data_[Li2Hf2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.6037] _cell_length_b [11.3636] _cell_length_c [16.0897] ...	0.286	2.061	0.1399	0.6661
MP	ErScS3	data_[Er4Sc4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.9709] _cell_length_b [6.3535] _cell_length_c [9.5395] _c...	1.755	0.017	0.4267	0.0232
MP	SmH8S3N3O10	data_[Sm2H16S6N6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6....	5.251	0.073	0.6854	0.0729
MP	Tm4MnS7	data_[Tm8Mn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.4035] _cell_length_b [3.7572] _cell_length_c [11.3632] _cel...	0.393	0.028	0.1745	0.0345

MP

RbLiBr2

data_[Rb4Li4Br8] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4182] _cell_length_b [15.3512] _cell_length_c [7.7882] _c...

4.322

0.005

0.6368

0.0088

MP

LiMn4P7O24

data_[Li2Mn8P14O48] 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 [10.3129] _cell_length_b [10.47...

0.903

0.034

0.2967

0.0402

MP

SmZnCuP2

data_[Sm1Zn1Cu1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0349] _cell_length_b [4.034...

0.033

0.0

0.0272

0.0

MP

H8C3S2

data_[H32C12S8] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2493] _cell_length_b [11.0843] _cell_length_c [8.1613] _cel...

3.994

0.067

0.6174

0.0682

MP

AlP

data_[Al4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5071] _cell_length_b [5.5071] _cell_length_c [5.5071] _cell_angle_alpha [90.0000] _cell_an...

1.629

0.0

0.4108

0.0

MP

K3P4H5O14

data_[K12P16H20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4588] _cell_length_b [9.0435...

5.414

0.002

0.6931

0.0042

MP

KGdPdO3

data_[K4Gd4Pd4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1699] _cell_length_b [3.939...

0.715

0.036

0.2576

0.042

MP

NaGdTiO4

data_[Na2Gd2Ti2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7419] _cell_length_b [3.7...

0.037

0.026

0.0298

0.0325

MP

LiHfHg2

data_[Li2Hf2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4006] _cell_length_b [11.7064] _cell_length_c [16.5479] ...

0.05

1.864

0.0377

0.6342

MP

NaAl(SiO3)2

data_[Na4Al4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [9.5638] _cell_length_b [8.66...

5.225

0.031

0.6842

0.0374

MP

LiV3O4

data_[Li4V12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [6.0355] _cell_length_b [8.7093] _cell_length_c [6.0363] _cell...

0.426

0.019

0.1843

0.0254

MP

K4MoO5

data_[K24Mo6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3582] _cell_length_b [10.3409] _cell_length_c [17.1326] _cel...

3.168

0.0

0.5612

0.0

MP

Cu2(SO4)3

data_[Cu12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1859] _cell_length_b [8.1859] _cell_length_c [22.3472] _cel...

0.114

0.0

0.0711

0.0

MP

KCoP2H5O9

data_[K4Co4P8H20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 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 [Pna2_1] _cell_length_a ...

3.437

0.002

0.5808

0.0042

MP

Lu2S3

data_[Lu12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [6.7409] _cell_length_b [6.7409] _cell_length_c [18.4407] _cell_angle_alpha [90.0000] _cel...

2.406

0.039

0.4968

0.0447

MP

LiMn2P3O10

data_[Li4Mn8P12O40] 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 [C2/c] _cell_length_a [14.1371] _cell_length_b [8.69...

3.689

0.044

0.598

0.0492

MP

TaTlS3

data_[Ta4Tl4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4271] _cell_length_b [3.5235] _cell_length_c [14.7247] _ce...

0.596

0.001

0.2298

0.0024

MP

LiP2WO7

data_[Li2P4W2O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5758] _cell_length_b [6.6268] _...

3.508

0.047

0.5857

0.0518

MP

Tb7CoI12

data_[Tb21Co3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.7290] _cell_length_b [15.7290] _cell_length_c [10.9957] _...

0.276

0.0

0.1365

0.0

MP

Ba3TiFe2O9

data_[Ba6Ti2Fe4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P6_3mc] _cell_length_a [5.7745] _cell_length_b [5....

0.246

0.0

0.1257

0.0

MP

TaTiNb2

data_[Ta2Ti2Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3452] _cell_length_b [11.2284] _cell_length_c [15.8662] _...

0.1

4.424

0.0644

0.9269

MP

Na6MgO4

data_[Na12Mg2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [7.4960] _cell_length_b [7.4960] _cell_length_c [5.5085] ...

2.319

0.019

0.4883

0.0254

MP

AsSXeNF10

data_[As8S8Xe8N8F80] 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 Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9....

2.996

0.3

0.5479

0.2088

MP

RbMg30AlO32

data_[Rb1Mg30Al1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [P4/mmm] _cell_length_a [8.6122] _cell_length_b [8...

3.952

0.078

0.6148

0.0768

MP

LiS

data_[Li8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.7791] _cell_length_b [4.7791] _cell_length_c [13.9699] _cell_angle_alpha [90.0000] _cell_a...

0.429

0.212

0.1852

0.1628

MP

Sn2PClO4

data_[Sn8P4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [13.7995] _cell_length_b [8.935...

2.571

0.0

0.512

0.0

MP

NaEuAsS4

data_[Na4Eu4As4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.0148] _cell_length_b [10....

0.023

0.0

0.0205

0.0

MP

B2O3

data_[B8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.8756] _cell_length_b [4.6696] _cell_length_c [4.1695] _cell_angle_alpha [90.0000] _cell_an...

8.375

0.006

0.8042

0.0101

MP

NdLuO3

data_[Nd4Lu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9796] _cell_length_b [8.3271] _cell_length_c [5.7317] _cel...

4.887

0.023

0.6674

0.0295

MP

ZnS

data_[Zn8S8] 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 [3.8534] _cell_length_b [3.8534] _cell_length_c [25.1896] _cell_angle_alpha [90.0000] _cell_...

2.034

0.001

0.4589

0.0024

MP

Nd8Sb2S15

data_[Nd64Sb16S120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1cd] _cell_length_a [15.7443] _cell_length_b [15.7443] _cell_length_c [19.83...

1.831

0.0

0.4358

0.0

MP

Na2BiPCO7

data_[Na4Bi2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

3.66

0.0

0.596

0.0

MP

CaSO4

data_[Ca4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9040] _cell_length_b [5.3958] _cell_length_c [6.8852] _cell_...

5.965

0.056

0.7176

0.0594

MP

TbPtF7

data_[Tb4Pt4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9716] _cell_length_b [5.5461] _cell_length_c [12.0378] _...

2.174

0.0

0.4737

0.0

MP

Li5MnO4

data_[Li40Mn8O32] 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 [Pbca] _cell_length_a [8.8441] _cell_length_b [9.4743] _cell_length_c [9.4676] _ce...

0.812

0.043

0.2785

0.0483

MP

Mn4P2O9

data_[Mn16P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7752] _cell_length_b [11.7062] _cell_length_c [9.6533] _c...

2.527

0.026

0.508

0.0325

MP

LiCuPO4

data_[Li12Cu12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2610] _cell_length_b [7...

0.06

0.104

0.0434

0.0957

MP

La2WO6

data_[La16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0619] _cell_length_b [11.7045] _cell_length_c [5.6809] _ce...

3.262

0.031

0.5682

0.0374

MP

MnFe3(PO4)4

data_[Mn2Fe6P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7388] _cell_length_b [9.9372] ...

0.237

0.032

0.1224

0.0383

MP

As2Se3(NF6)2

data_[As8Se12N8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.0938] _cell_length_b [8.8603...

2.351

0.108

0.4915

0.0985

MP

CuH10(CO4)2

data_[Cu4H40C8O32] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0874] _cell_length_b [8.189...

0.269

0.097

0.134

0.0907

MP

Na2Ge2Se5

data_[Na16Ge16Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.5203] _cell_length_b [13.8147] _cell_length_c [11.266...

1.854

0.007

0.4385

0.0115

MP

Co5Se4(BrO6)2

data_[Co5Se4Br2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5649] _cell_length_b [7.884...

2.528

0.0

0.5081

0.0

MP

MnHO2

data_[Mn8H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.1174] _cell_length_b [6.2582] _cell_length_c [8.7936] _cell_...

1.11

0.059

0.3342

0.0618

MP

KNaH2

data_[K1Na1H2] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7832] _cell_length_b [3.7832] _cell_length_c [5.3377] _cell...

2.499

0.055

0.5055

0.0585

MP

RbGe2N3

data_[Rb4Ge8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.1605] _cell_length_b [6.0872] _cell_length_c [5.3865] _...

1.088

0.0

0.3304

0.0

MP

KDy(SeO4)2

data_[K8Dy8Se16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [27.8330] _cell_length_b [5....

3.591

0.0

0.5914

0.0

MP

Na3VH11IO13

data_[Na6V2H22I2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 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 [6....

0.181

0.46

0.1005

0.2799

MP

Fe2(SO4)3

data_[Fe12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.3691] _cell_length_b [8.3691] _cell_length_c [22.6156] _cel...

0.005

0.0

0.0061

0.0

MP

TlCd(NO2)3

data_[Tl3Cd3N9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8125] _cell_length_b [7.8125] ...

2.14

0.088

0.4702

0.0842

MP

In2BiSe4I

data_[In8Bi4Se16I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1822] _cell_length_b [4.1...

1.49

0.012

0.3923

0.0176

MP

VCl2O

data_[V2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5031] _cell_length_b [13.1728] _cell_length_c [3.7396] _cell_...

1.804

0.098

0.4326

0.0914

MP

Pb(IO3)2

data_[Pb4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0697] _cell_length_b [7.2047] _cell_length_c [13.3791] _cell_...

3.049

0.006

0.5521

0.0101

MP

Li5MnF8

data_[Li10Mn2F16] 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 [Cmmm] _cell_length_a [5.7123] _cell_length_b [8.8617] _cell_length_c [5.8213] _ce...

1.984

0.041

0.4534

0.0465

MP

GdPS4

data_[Gd16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.8072] _cell_length_b [10.8072] _cell_length_c [19.218...

1.48

0.0

0.3909

0.0

MP

LiSn2P4H3O16

data_[Li1Sn2P4H3O16] 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 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 [P1] _cell_length_a [4....

3.496

0.041

0.5849

0.0465

MP

KCu2H3(SO5)2

data_[K2Cu4H6S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.10...

0.519

0.005

0.2101

0.0088

MP

V4OF11

data_[V4O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2422] _cell_length_b [5.4539] _cell_length_c [9.1163] _cell_angl...

1.574

0.003

0.4036

0.0058

MP

Li3Fe2F9

data_[Li12Fe8F36] 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 [Pnma] _cell_length_a [9.5224] _cell_length_b [7.8168] _cell_length_c [10.6822] _c...

3.896

0.088

0.6113

0.0842

MP

K6Pb2O5

data_[K12Pb4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5169] _cell_length_b [7.7433] _cell_length_c [12.6590] _cell...

2.125

0.0

0.4686

0.0

MP

Li4Mn3CuNi2(PO4)6

data_[Li4Mn3Cu1Ni2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

0.03

0.083

0.0252

0.0805

MP

Na5BrCl4

data_[Na15Br3Cl12] 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 [4.0740] _cell_length_b [4.0740] _cell_length_c [49.9126] ...

4.27

0.005

0.6339

0.0088

MP

Ba2TaInO6

data_[Ba8Ta4In4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3999] _cell_length_b [8.3...

3.946

0.0

0.6144

0.0

MP

Lu2SeO2

data_[Lu2Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7520] _cell_length_b [3.7520] _cell_length_c [6.7105] _cel...

2.026

0.0

0.458

0.0

MP

H10S(NO)4

data_[H40S4N16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.2003] _cell_length_b [11.083...

5.132

0.124

0.6797

0.1093

MP

V(PO3)3

data_[V12P36O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [13.4613] _cell_length_b [19.4277] _cell_length_c [9.6291] _cell...

2.179

0.0

0.4743

0.0

MP

NdFe4(CuO4)3

data_[Nd2Fe8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.4866] _cell_length_b [7.48...

0.873

0.021

0.2908

0.0275

MP

Ti3V2O9

data_[Ti12V8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.5764] _cell_length_b [5.4207] _cell_length_c [6.9139] _cel...

1.577

0.246

0.404

0.1813

MP

Na2CuBSO7

data_[Na4Cu2B2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 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_1/m] _cell_length_a...

0.97

0.085

0.3094

0.082

MP

Mo2N2O7

data_[Mo4N4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2591] _cell_length_b [7.6123] _cell_length_c [8.1381] _cell_a...

1.333

1.064

0.3697

0.4706

MP

Na4Bi2C4SO16

data_[Na32Bi16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F222] _cell_length...

0.349

0.041

0.1609

0.0465

MP

Na2CrNiF7

data_[Na8Cr4Ni4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2819] _cell_length_b [10.4...

4.078

0.0

0.6225

0.0

MP

SiO2

data_[Si28O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [12.5804] _cell_length_b [8.5630] _cell_length_c [15.2315] _cell_angle_alpha [90.0000] _cell...

5.819

0.015

0.7113

0.021

MP

MnCo(PO4)2

data_[Mn2Co2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8364] _cell_length_b [5.92...

0.719

0.03

0.2585

0.0364

MP

MnAs2F12

data_[Mn4As8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6793] _cell_length_b [7.6793] _cell_length_c [15.6060] _c...

2.768

0.0

0.5292

0.0

MP

Rb3Hg2S3ClO12

data_[Rb6Hg4S6Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

2.456

0.0

0.5015

0.0

MP

Nd2S3

data_[Nd32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6033] _cell_length_b [8.6033] _cell_length_c [25.6968] _cell_angle_alpha [90.0000] _cell...

1.836

0.02

0.4364

0.0264

MP

VP2O7

data_[V8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [9.6829] _cell_length_b [8.0365] _cell_length_c [13.3814] _cell_...

1.325

0.031

0.3685

0.0374

MP

BaTmCo4O7

data_[Ba4Tm4Co16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.0436] _cell_length_b [...

0.921

0.06

0.3001

0.0626

MP

NaSiBO4

data_[Na18Si18B18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [14.0368] _cell_length_b [14...

5.503

0.001

0.6972

0.0024

MP

K2Bi8Se13

data_[K4Bi16Se26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [17.7838] _cell_length_b [4.2468] _cell_length_c [18.8342]...

0.136

0.027

0.0813

0.0335

MP

K2LiTa6(PO8)3

data_[K2Li1Ta6P3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....

3.043

0.0

0.5516

0.0

MP

CaTlCl3

data_[Ca4Tl4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1270] _cell_length_b [13.8760] _cell_length_c [10.3484] ...

4.209

0.0

0.6303

0.0

MP

Li2FePO5

data_[Li4Fe2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.4297] _cell_length_b [6.42...

0.622

0.071

0.2361

0.0714

MP

In4H12C15O31

data_[In8H24C30O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [Im-3] _cell_length_a [12.3677] _cell_length_b [12.36...

0.486

0.171

0.2012

0.139

MP

In2AgTe3I

data_[In4Ag2Te6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.0198] _cell_length_b [4.5433...

0.459

0.024

0.1938

0.0305

MP

GaPO4

data_[Ga3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0091] _cell_length_b [5.0091] _cell_length_c [11.2474] _ce...

4.439

0.0

0.6435

0.0

MP

AsH9C2S(NO)4

data_[As2H18C4S2N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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...

3.093

0.081

0.5555

0.079

MP

Li2Mn3Cr3O12

data_[Li2Mn3Cr3O12] 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 [5.1171] _cell_length_b [8.80...

0.073

0.129

0.0506

0.1127

MP

LaCeSb2(SBr)4

data_[La4Ce4Sb8S16Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_len...

0.433

0.011

0.1863

0.0164

MP

SiO2

data_[Si72O144] 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 [Imma] _cell_length_a [15.1274] _cell_length_b [18.9060] _cell_length_c [14.3522] _cell_angle_alpha [90.0000] _ce...

5.607

0.017

0.7019

0.0232

MP

KHg5Br11

data_[K2Hg10Br22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8959] _cell_length_b [15.6790] _cell_length_c [6.9907] _...

2.138

0.016

0.47

0.0221

MP

Fe21HO32

data_[Fe84H4O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.0838] _cell_length_b [12.1375] _cell_length_c [17.0741]...

1.325

0.151

0.3685

0.1268

MP

Pb3IF5

data_[Pb12I4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3100] _cell_length_b [7.5069] _cell_length_c [22.8770] _c...

3.117

0.074

0.5573

0.0737

MP

Cd(In2I3)2

data_[Cd2In8I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [9.1578] _cell_length_b [9.1578] _cell_length_c [10.0036] _...

1.534

0.008

0.3983

0.0128

MP

BaSrMg2

data_[Ba2Sr2Mg4] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.9093] _cell_length_b [15.5321] _cell_length_c [19.6495] ...

0.01

1.435

0.0106

0.5547

MP

LiHfAu2

data_[Li2Hf2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.6037] _cell_length_b [11.3636] _cell_length_c [16.0897] ...

0.286

2.061

0.1399

0.6661

MP

ErScS3

data_[Er4Sc4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.9709] _cell_length_b [6.3535] _cell_length_c [9.5395] _c...

1.755

0.017

0.4267

0.0232

MP

SmH8S3N3O10

data_[Sm2H16S6N6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6....

5.251

0.073

0.6854

0.0729

MP

Tm4MnS7

data_[Tm8Mn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.4035] _cell_length_b [3.7572] _cell_length_c [11.3632] _cel...

0.393

0.028

0.1745

0.0345