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	Cs2KAlCl6	data_[Cs8K4Al4Cl24] 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 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8070] _cell_length_b [10...	4.62	0.035	0.6534	0.0411
MP	Al10Ge2O19	data_[Al40Ge8O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.9254] _cell_length_b [30.8535] _cell_length_c [7.8330] ...	2.227	0.042	0.4792	0.0474
MP	Zr3Ti(PbO3)4	data_[Zr3Ti1Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2502] _cell_length_b [11.728...	3.219	0.028	0.565	0.0345
MP	Cd3Co2(CN)12	data_[Cd3Co2C12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [7.5977] _cell_length_b [7.59...	0.038	0.327	0.0304	0.2218
MP	Nd3CuSiSe7	data_[Nd6Cu2Si2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.6192] _cell_length_b [1...	1.341	0.0	0.3709	0.0
MP	ZnCdCu4(SnS4)2	data_[Zn1Cd1Cu4Sn2S8] 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 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42m] _cell_length...	0.321	0.005	0.1518	0.0088
MP	ScVTc2	data_[Sc2V2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2641] _cell_length_b [11.4123] _cell_length_c [15.4562] _ce...	0.031	3.639	0.0259	0.8577
MP	NaLaP2O7	data_[Na4La4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7566] _cell_length_b [5.3628...	4.479	0.017	0.6457	0.0232
MP	GaClO	data_[Ga4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.7694] _cell_length_b [8.3821] _cell_length_c [5.1371] _ce...	2.675	0.0	0.5213	0.0
MP	Zn3(GaS3)2	data_[Zn12Ga8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9320] _cell_length_b [14.5256] _cell_length_c [6.8804] _c...	0.902	0.271	0.2965	0.1943
MP	KRe3(SO)4	data_[K2Re6S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4056] _cell_length_b [8.9775] _c...	0.111	0.648	0.0697	0.3495
MP	BaWO4	data_[Ba8W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [7.6320] _cell_length_b [7.2902] _cell_length_c [15.0011] _ce...	3.673	0.01	0.5969	0.0152
MP	Li5Co3O8	data_[Li10Co6O16] 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 [C2/m] _cell_length_a [9.8317] _cell_length_b [2.9841] _cell_length_c [9.8485] _ce...	0.132	0.095	0.0795	0.0893
MP	PdSe2	data_[Pd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7944] _cell_length_b [5.9454] _cell_length_c [8.5851] _cell_angle_alpha [90.0000] _cell_a...	0.4	0.0	0.1766	0.0
MP	LiWF6	data_[Li4W4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9732] _cell_length_b [5.2302] _cell_length_c [10.2483] _ce...	3.472	0.0	0.5832	0.0
MP	Tl3In3SnSe8	data_[Tl6In6Sn2Se16] 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 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.8045] _cell_length_b [7.7...	0.102	0.289	0.0654	0.2033
MP	Mn2In(CO)9	data_[Mn32In16C144O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [13.8461] _cell_length_b...	2.094	0.66	0.4653	0.3535
MP	Ca4Al6O13	data_[Ca32Al48O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [17.8988] _cell_length_b [5.3430] _cell_length_c [21.2852]...	3.862	0.041	0.6091	0.0465
MP	C10F3	data_[C240F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.9365] _cell_length_b [11.1771] _cell_length_c [19.4754] _cell_angle_alpha [90.0000] _cell_a...	2.203	0.324	0.4767	0.2203
MP	MnP4O11	data_[Mn4P16O44] 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 [5.5805] _cell_length_b [22.7361] _cell_length_c [7.6368] _c...	4.233	0.003	0.6317	0.0058
MP	Li2CrP2O7	data_[Li8Cr4P8O28] 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 [C2/m] _cell_length_a [7.9291] _cell_length_b [12.856...	3.549	0.029	0.5886	0.0354
MP	Li2CrCl4	data_[Li4Cr2Cl8] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4871] _cell_length_b [10.1544] _cell_length_c [3.7978] _c...	0.303	0.05	0.1458	0.0544
MP	Li4Mn3Ni3(PO4)6	data_[Li4Mn3Ni3P6O24] 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 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 [P1] _cell_length_a [...	0.587	0.071	0.2275	0.0714
MP	V3O7	data_[V18O42] 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 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [10.9279] _cell_length_b [10.9279] _cell_length_c [9.7628] _cell_angle_alpha [90.0000] _cell_a...	1.16	0.095	0.3425	0.0893
MP	Ag3TeIO4	data_[Ag36Te12I12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [19.9927] _cell_length_b [...	0.623	0.006	0.2363	0.0101
MP	H3BrO	data_[H9Br3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0892] _cell_length_b [5.0892] _cell_length_c [9.4157] _cell_an...	4.418	0.0	0.6423	0.0
MP	CdIn2O4	data_[Cd4In8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.4841] _cell_length_b [6.6686] _cell_length_c [9.3205] _cel...	0.001	0.078	0.0017	0.0768
MP	Sr5Cd5P6(O12F)2	data_[Sr5Cd5P6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9....	2.869	0.023	0.5377	0.0295
MP	CsSbF4	data_[Cs8Sb8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.8281] _cell_length_b [16.1239] _cell_length_c [6.4696] _ce...	4.403	0.0	0.6414	0.0
MP	CaH8(NO5)2	data_[Ca8H64N16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.7628] _cell_length_b [9.2...	3.482	0.011	0.5839	0.0164
MP	RuO2	data_[Ru4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8572] _cell_length_b [4.8572] _cell_length_c [4.8572] _cell_angle_alpha [90.0000] _cell_an...	0.607	0.188	0.2325	0.1491
MP	K2Li4UO6	data_[K2Li4U1O6] 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 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1212] _cell_length_b [6.1212] ...	2.15	0.141	0.4712	0.1204
MP	Li4Mn(PO4)2	data_[Li16Mn4P8O32] 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 [P2_1/c] _cell_length_a [8.3122] _cell_length_b [10....	4.131	0.011	0.6257	0.0164
MP	LiFeO3	data_[Li8Fe8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.0291] _cell_length_b [8.4444] _cell_length_c [9.7089] _cel...	0.333	0.147	0.1557	0.1243
MP	KNa2Li3Fe2(Si2O5)6	data_[K2Na4Li6Fe4Si24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	3.329	0.0	0.5731	0.0
MP	Zn3MoN4	data_[Zn6Mo2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.5713] _cell_length_b [5.6879] _cell_length_c [5.3675] _ce...	2.135	0.0	0.4697	0.0
MP	LiMnF3	data_[Li4Mn4F12] 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 [Pnma] _cell_length_a [5.4532] _cell_length_b [7.7246] _cell_length_c [5.1236] _cel...	4.0	0.039	0.6178	0.0447
MP	K2In2Sb3	data_[K16In16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.5658] _cell_length_b [7.7263] _cell_length_c [17.0941...	1.207	0.0	0.3502	0.0
MP	Na4CuP6H22(N3O11)2	data_[Na4Cu1P6H22N6O22] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	0.216	0.179	0.1144	0.1438
MP	LuTa3O9	data_[Lu2Ta6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/m] _cell_length_a [5.2295] _cell_length_b [7.4886] _cell_length_c [8.3124] _c...	3.303	0.021	0.5712	0.0275
MP	Sn2OF5	data_[Sn8O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3601] _cell_length_b [6.7852] _cell_length_c [8.4825] _cell_...	1.911	0.0	0.4451	0.0
MP	LiVOF3	data_[Li4V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.2301] _cell_length_b [4.7291] _...	1.916	0.035	0.4457	0.0411
MP	BaV2H2(Se2O7)2	data_[Ba2V4H4Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	2.425	0.003	0.4986	0.0058
MP	Na4H6Ru	data_[Na24H36Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.1294] _cell_length_b [9.1294] _cell_length_c [11.4199] _c...	2.035	0.0	0.459	0.0
MP	CSe2	data_[C4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [7.1395] _cell_length_b [5.9896] _cell_length_c [9.4627] _cell_angle_alpha [90.0000] _cell_ang...	2.347	0.358	0.4911	0.2361
MP	Rb2FeH2C5(N3O)2	data_[Rb16Fe8H16C40N48O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	2.779	0.469	0.5302	0.2835
MP	Na4SnO3	data_[Na16Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8792] _cell_length_b [16.8619] _cell_length_c [5.9470] _cel...	1.884	0.0	0.442	0.0
MP	Na3Be3Pb2F13	data_[Na6Be6Pb4F26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.5572] _cell_length_b [7.14...	5.326	0.0	0.689	0.0
MP	CsAlF4	data_[Cs12Al12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7867] _cell_length_b [6.8527] _cell_length_c [17.8615] ...	6.42	0.005	0.7363	0.0088
MP	Li3MnFeCo(PO4)3	data_[Li12Mn4Fe4Co4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	2.008	0.031	0.456	0.0374
MP	KLiSe	data_[K2Li2Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5297] _cell_length_b [4.5297] _cell_length_c [7.3149] _ce...	2.525	0.0	0.5079	0.0
MP	CuH12N2(OF2)2	data_[Cu8H96N16O16F32] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	0.011	0.084	0.0114	0.0813
MP	LiCe(WO4)2	data_[Li2Ce2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 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 [7.2258] _cell_length_b [7.4624]...	0.118	0.03	0.073	0.0364
MP	K2LiP3HO9	data_[K8Li4P12H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 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 ...	3.502	0.18	0.5853	0.1444
MP	CoHO2	data_[Co2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4006] _cell_length_b [2.8924] _cell_length_c [4.6601] _cell_a...	0.285	0.105	0.1396	0.0964
MP	Li2Fe2Si2O7	data_[Li8Fe8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5315] _cell_length_b [13...	3.087	0.051	0.555	0.0552
MP	SrCu2GeS4	data_[Sr3Cu6Ge3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.1823] _cell_length_b [6....	1.046	0.0	0.3231	0.0
MP	Hf2Ag3F14	data_[Hf4Ag6F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4856] _cell_length_b [6.8047] _cell_length_c [9.2556] _cel...	0.156	0.028	0.0901	0.0345
MP	Sr3SiO	data_[Sr12Si4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2002] _cell_length_b [10.1526] _cell_length_c [7.1588] _ce...	0.423	0.0	0.1834	0.0
MP	Fe2Co4Ge2(CO)21	data_[Fe16Co32Ge16C168O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_le...	1.752	0.548	0.4263	0.314
MP	In2Ge5N8	data_[In16Ge40N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.4254] _cell_length_b [14.3772] _cell_length_c [11.4049]...	0.213	0.083	0.1133	0.0805
MP	CuHgSCl	data_[Cu8Hg8S8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.9855] _cell_length_b [18.39...	0.57	0.013	0.2233	0.0188
MP	Cu2S	data_[Cu96S48] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.1304] _cell_length_b [11.9158] _cell_length_c [13.3522] _cell_angle_alpha [90.0000] _c...	0.278	0.013	0.1372	0.0188
MP	CsLiMnP3HO10	data_[Cs2Li2Mn2P6H2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.047	0.049	0.5519	0.0535
MP	NaGdGeO4	data_[Na4Gd4Ge4O16] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6385] _cell_length_b [6.6...	3.301	0.0	0.5711	0.0
MP	MnOF	data_[Mn4O4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [3.7999] _cell_length_b [4.3872] _cell_length_c [9.4040] _cell_a...	1.581	0.038	0.4046	0.0438
MP	LiSm(SO4)2	data_[Li2Sm2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_a [7.6316] _cell_length_b [7.631...	5.463	0.131	0.6954	0.114
MP	SrLiCoF6	data_[Sr4Li4Co4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3743] _cell_length_b [8....	2.214	0.042	0.4778	0.0474
MP	Cu3P8(Se2Br)3	data_[Cu12P32Se24Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5935] _cell_length_b [2...	1.365	0.0	0.3744	0.0
MP	LaH6(ClO3)3	data_[La2H12Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [P-62c] _cell_length_a [8.1391] _cell_length_b [8.13...	2.597	0.136	0.5144	0.1172
MP	RbMnP2O7	data_[Rb4Mn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 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 [7.4897] _cell_length_b [9.87...	1.148	0.0	0.3406	0.0
MP	Mg(AlCl4)2	data_[Mg4Al8Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.8187] _cell_length_b [8.2096] _cell_length_c [11.6965] ...	5.316	0.0	0.6885	0.0
MP	La2CoNiO6	data_[La6Co3Ni3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5583] _cell_length_b [5.558...	0.997	0.0	0.3143	0.0
MP	Na5Mg5In3(SO4)12	data_[Na10Mg10In6S24O96] 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 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	3.693	0.001	0.5982	0.0024
MP	Li2Sn2(SO4)3	data_[Li16Sn16S24O96] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.2091] _cell_length_b [9.3...	3.816	0.031	0.6062	0.0374
MP	TlInS2	data_[Tl4In4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0087] _cell_length_b [8.0087] _cell_length_c [6.7681] _ce...	0.948	0.016	0.3053	0.0221
MP	Zn(NO3)2	data_[Zn8N16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [7.4548] _cell_length_b [15.1533] _cell_length_c [7.4784] _c...	3.367	0.007	0.5758	0.0115
MP	Er14Ti10O41	data_[Er28Ti20O82] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.5994] _cell_length_b [7.2926] _cell_length_c [17.4529] _c...	1.113	0.174	0.3347	0.1408
MP	BaWN3	data_[Ba4W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9141] _cell_length_b [3.9344] _cell_length_c [6.5739] _cell...	1.094	0.01	0.3315	0.0152
MP	NaTm(SO4)2	data_[Na2Tm2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 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 [4.7595] _cell_length_b [6.85...	5.759	0.001	0.7087	0.0024
MP	AlWO4	data_[Al2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3819] _cell_length_b [6.4387] _cell_length_c [3.0901] _cell_a...	2.98	0.0	0.5466	0.0
MP	Sr3MgO4	data_[Sr3Mg1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5070] _cell_length_b [5.0758] _cell_length_c [7.1177] _cell...	2.941	0.169	0.5435	0.1378
MP	RbCdAuS2	data_[Rb4Cd4Au4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [13.9605] _cell_length_b [5.91...	1.938	0.013	0.4482	0.0188
MP	K9Ta2VS12	data_[K36Ta8V4S48] 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 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.3358] _cell_length_b [14.4236] ...	1.827	0.001	0.4354	0.0024
MP	Sm3Bi5O12	data_[Sm6Bi10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.6274] _cell_length_b [9.6323] _cell_length_c [9.6438] _cell...	2.59	0.029	0.5137	0.0354
MP	Na3TlH24(ClO2)6	data_[Na3Tl1H24Cl6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 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 [P1] _cell_length_a ...	2.397	0.217	0.4959	0.1656
MP	Ag3SI	data_[Ag9S3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [7.1316] _cell_length_b [7.1316] _cell_length_c [8.5049] _cell_an...	0.333	0.078	0.1557	0.0768
MP	BaSi2	data_[Ba8Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0095] _cell_length_b [6.7778] _cell_length_c [11.6021] _cell_angle_alpha [90.0000] _cell...	0.781	0.0	0.272	0.0
MP	Ba9(NbN6)2	data_[Ba18Nb4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1634] _cell_length_b [9.8345] _cell_length_c [12.8865] _ce...	1.261	0.051	0.3587	0.0552
MP	SnH58C16S4(N11O9)2	data_[Sn1H58C16S4N22O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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_n...	4.73	0.178	0.6593	0.1432
MP	YSnF7	data_[Y2Sn2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.0490] _cell_length_b [5.7876] _cell_length_c [8.2726] _cell_...	4.774	0.008	0.6616	0.0128
MP	Nd2C(NO)2	data_[Nd2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [P-3m1] _cell_length_a [3.9229] _cell_length_b [3.9229] ...	3.772	0.0	0.6034	0.0
MP	SiO2	data_[Si16O32] 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 [Fddd] _cell_length_a [4.7629] _cell_length_b [9.5185] _cell_length_c [14.8507] _cell_angle_alpha [90.0000] _cell_...	4.722	0.014	0.6588	0.0199
MP	Sr3InNiO6	data_[Sr12In4Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2487] _cell_length_b [9.7...	1.35	0.003	0.3722	0.0058
MP	Na2P2PdO7	data_[Na8P8Pd4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.8658] _cell_length_b [5.990...	1.603	0.0	0.4075	0.0
MP	HfAg2S3	data_[Hf8Ag16S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [11.5814] _cell_length_b [6.7042] _cell_length_c [12.7734] _...	1.113	0.034	0.3347	0.0402
MP	K3PO3F2	data_[K24P8O24F16] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [10.6064] _cell_length_b [11.1649...	4.669	0.017	0.656	0.0232
MP	LiCoOF2	data_[Li8Co8O8F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9285] _cell_length_b [7.493...	1.099	0.118	0.3323	0.1053
MP	Li2CoP2O7	data_[Li8Co4P8O28] 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 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 [9.2740] _cell_length_b [4.8541...	2.903	0.154	0.5404	0.1286
MP	Fe2OF3	data_[Fe10O5F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8391] _cell_length_b [3.1435] _cell_length_c [24.0339] _cell_...	0.792	0.068	0.2743	0.069

MP

Cs2KAlCl6

data_[Cs8K4Al4Cl24] 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 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8070] _cell_length_b [10...

4.62

0.035

0.6534

0.0411

MP

Al10Ge2O19

data_[Al40Ge8O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.9254] _cell_length_b [30.8535] _cell_length_c [7.8330] ...

2.227

0.042

0.4792

0.0474

MP

Zr3Ti(PbO3)4

data_[Zr3Ti1Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2502] _cell_length_b [11.728...

3.219

0.028

0.565

0.0345

MP

Cd3Co2(CN)12

data_[Cd3Co2C12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [7.5977] _cell_length_b [7.59...

0.038

0.327

0.0304

0.2218

MP

Nd3CuSiSe7

data_[Nd6Cu2Si2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.6192] _cell_length_b [1...

1.341

0.0

0.3709

0.0

MP

ZnCdCu4(SnS4)2

data_[Zn1Cd1Cu4Sn2S8] 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 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42m] _cell_length...

0.321

0.005

0.1518

0.0088

MP

ScVTc2

data_[Sc2V2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2641] _cell_length_b [11.4123] _cell_length_c [15.4562] _ce...

0.031

3.639

0.0259

0.8577

MP

NaLaP2O7

data_[Na4La4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7566] _cell_length_b [5.3628...

4.479

0.017

0.6457

0.0232

MP

GaClO

data_[Ga4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.7694] _cell_length_b [8.3821] _cell_length_c [5.1371] _ce...

2.675

0.0

0.5213

0.0

MP

Zn3(GaS3)2

data_[Zn12Ga8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9320] _cell_length_b [14.5256] _cell_length_c [6.8804] _c...

0.902

0.271

0.2965

0.1943

MP

KRe3(SO)4

data_[K2Re6S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4056] _cell_length_b [8.9775] _c...

0.111

0.648

0.0697

0.3495

MP

BaWO4

data_[Ba8W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [7.6320] _cell_length_b [7.2902] _cell_length_c [15.0011] _ce...

3.673

0.01

0.5969

0.0152

MP

Li5Co3O8

data_[Li10Co6O16] 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 [C2/m] _cell_length_a [9.8317] _cell_length_b [2.9841] _cell_length_c [9.8485] _ce...

0.132

0.095

0.0795

0.0893

MP

PdSe2

data_[Pd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7944] _cell_length_b [5.9454] _cell_length_c [8.5851] _cell_angle_alpha [90.0000] _cell_a...

0.4

0.0

0.1766

0.0

MP

LiWF6

data_[Li4W4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9732] _cell_length_b [5.2302] _cell_length_c [10.2483] _ce...

3.472

0.0

0.5832

0.0

MP

Tl3In3SnSe8

data_[Tl6In6Sn2Se16] 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 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.8045] _cell_length_b [7.7...

0.102

0.289

0.0654

0.2033

MP

Mn2In(CO)9

data_[Mn32In16C144O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [13.8461] _cell_length_b...

2.094

0.66

0.4653

0.3535

MP

Ca4Al6O13

data_[Ca32Al48O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [17.8988] _cell_length_b [5.3430] _cell_length_c [21.2852]...

3.862

0.041

0.6091

0.0465

MP

C10F3

data_[C240F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.9365] _cell_length_b [11.1771] _cell_length_c [19.4754] _cell_angle_alpha [90.0000] _cell_a...

2.203

0.324

0.4767

0.2203

MP

MnP4O11

data_[Mn4P16O44] 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 [5.5805] _cell_length_b [22.7361] _cell_length_c [7.6368] _c...

4.233

0.003

0.6317

0.0058

MP

Li2CrP2O7

data_[Li8Cr4P8O28] 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 [C2/m] _cell_length_a [7.9291] _cell_length_b [12.856...

3.549

0.029

0.5886

0.0354

MP

Li2CrCl4

data_[Li4Cr2Cl8] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4871] _cell_length_b [10.1544] _cell_length_c [3.7978] _c...

0.303

0.05

0.1458

0.0544

MP

Li4Mn3Ni3(PO4)6

data_[Li4Mn3Ni3P6O24] 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 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 [P1] _cell_length_a [...

0.587

0.071

0.2275

0.0714

MP

V3O7

data_[V18O42] 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 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [10.9279] _cell_length_b [10.9279] _cell_length_c [9.7628] _cell_angle_alpha [90.0000] _cell_a...

1.16

0.095

0.3425

0.0893

MP

Ag3TeIO4

data_[Ag36Te12I12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [19.9927] _cell_length_b [...

0.623

0.006

0.2363

0.0101

MP

H3BrO

data_[H9Br3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0892] _cell_length_b [5.0892] _cell_length_c [9.4157] _cell_an...

4.418

0.0

0.6423

0.0

MP

CdIn2O4

data_[Cd4In8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.4841] _cell_length_b [6.6686] _cell_length_c [9.3205] _cel...

0.001

0.078

0.0017

0.0768

MP

Sr5Cd5P6(O12F)2

data_[Sr5Cd5P6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9....

2.869

0.023

0.5377

0.0295

MP

CsSbF4

data_[Cs8Sb8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.8281] _cell_length_b [16.1239] _cell_length_c [6.4696] _ce...

4.403

0.0

0.6414

0.0

MP

CaH8(NO5)2

data_[Ca8H64N16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.7628] _cell_length_b [9.2...

3.482

0.011

0.5839

0.0164

MP

RuO2

data_[Ru4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8572] _cell_length_b [4.8572] _cell_length_c [4.8572] _cell_angle_alpha [90.0000] _cell_an...

0.607

0.188

0.2325

0.1491

MP

K2Li4UO6

data_[K2Li4U1O6] 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 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1212] _cell_length_b [6.1212] ...

2.15

0.141

0.4712

0.1204

MP

Li4Mn(PO4)2

data_[Li16Mn4P8O32] 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 [P2_1/c] _cell_length_a [8.3122] _cell_length_b [10....

4.131

0.011

0.6257

0.0164

MP

LiFeO3

data_[Li8Fe8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.0291] _cell_length_b [8.4444] _cell_length_c [9.7089] _cel...

0.333

0.147

0.1557

0.1243

MP

KNa2Li3Fe2(Si2O5)6

data_[K2Na4Li6Fe4Si24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

3.329

0.0

0.5731

0.0

MP

Zn3MoN4

data_[Zn6Mo2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.5713] _cell_length_b [5.6879] _cell_length_c [5.3675] _ce...

2.135

0.0

0.4697

0.0

MP

LiMnF3

data_[Li4Mn4F12] 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 [Pnma] _cell_length_a [5.4532] _cell_length_b [7.7246] _cell_length_c [5.1236] _cel...

4.0

0.039

0.6178

0.0447

MP

K2In2Sb3

data_[K16In16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.5658] _cell_length_b [7.7263] _cell_length_c [17.0941...

1.207

0.0

0.3502

0.0

MP

Na4CuP6H22(N3O11)2

data_[Na4Cu1P6H22N6O22] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

0.216

0.179

0.1144

0.1438

MP

LuTa3O9

data_[Lu2Ta6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/m] _cell_length_a [5.2295] _cell_length_b [7.4886] _cell_length_c [8.3124] _c...

3.303

0.021

0.5712

0.0275

MP

Sn2OF5

data_[Sn8O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3601] _cell_length_b [6.7852] _cell_length_c [8.4825] _cell_...

1.911

0.0

0.4451

0.0

MP

LiVOF3

data_[Li4V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.2301] _cell_length_b [4.7291] _...

1.916

0.035

0.4457

0.0411

MP

BaV2H2(Se2O7)2

data_[Ba2V4H4Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

2.425

0.003

0.4986

0.0058

MP

Na4H6Ru

data_[Na24H36Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.1294] _cell_length_b [9.1294] _cell_length_c [11.4199] _c...

2.035

0.0

0.459

0.0

MP

CSe2

data_[C4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [7.1395] _cell_length_b [5.9896] _cell_length_c [9.4627] _cell_angle_alpha [90.0000] _cell_ang...

2.347

0.358

0.4911

0.2361

MP

Rb2FeH2C5(N3O)2

data_[Rb16Fe8H16C40N48O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

2.779

0.469

0.5302

0.2835

MP

Na4SnO3

data_[Na16Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8792] _cell_length_b [16.8619] _cell_length_c [5.9470] _cel...

1.884

0.0

0.442

0.0

MP

Na3Be3Pb2F13

data_[Na6Be6Pb4F26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.5572] _cell_length_b [7.14...

5.326

0.0

0.689

0.0

MP

CsAlF4

data_[Cs12Al12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7867] _cell_length_b [6.8527] _cell_length_c [17.8615] ...

6.42

0.005

0.7363

0.0088

MP

Li3MnFeCo(PO4)3

data_[Li12Mn4Fe4Co4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

2.008

0.031

0.456

0.0374

MP

KLiSe

data_[K2Li2Se2] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5297] _cell_length_b [4.5297] _cell_length_c [7.3149] _ce...

2.525

0.0

0.5079

0.0

MP

CuH12N2(OF2)2

data_[Cu8H96N16O16F32] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

0.011

0.084

0.0114

0.0813

MP

LiCe(WO4)2

data_[Li2Ce2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 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 [7.2258] _cell_length_b [7.4624]...

0.118

0.03

0.073

0.0364

MP

K2LiP3HO9

data_[K8Li4P12H4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 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 ...

3.502

0.18

0.5853

0.1444

MP

CoHO2

data_[Co2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4006] _cell_length_b [2.8924] _cell_length_c [4.6601] _cell_a...

0.285

0.105

0.1396

0.0964

MP

Li2Fe2Si2O7

data_[Li8Fe8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5315] _cell_length_b [13...

3.087

0.051

0.555

0.0552

MP

SrCu2GeS4

data_[Sr3Cu6Ge3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.1823] _cell_length_b [6....

1.046

0.0

0.3231

0.0

MP

Hf2Ag3F14

data_[Hf4Ag6F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4856] _cell_length_b [6.8047] _cell_length_c [9.2556] _cel...

0.156

0.028

0.0901

0.0345

MP

Sr3SiO

data_[Sr12Si4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2002] _cell_length_b [10.1526] _cell_length_c [7.1588] _ce...

0.423

0.0

0.1834

0.0

MP

Fe2Co4Ge2(CO)21

data_[Fe16Co32Ge16C168O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_le...

1.752

0.548

0.4263

0.314

MP

In2Ge5N8

data_[In16Ge40N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.4254] _cell_length_b [14.3772] _cell_length_c [11.4049]...

0.213

0.083

0.1133

0.0805

MP

CuHgSCl

data_[Cu8Hg8S8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.9855] _cell_length_b [18.39...

0.57

0.013

0.2233

0.0188

MP

Cu2S

data_[Cu96S48] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.1304] _cell_length_b [11.9158] _cell_length_c [13.3522] _cell_angle_alpha [90.0000] _c...

0.278

0.013

0.1372

0.0188

MP

CsLiMnP3HO10

data_[Cs2Li2Mn2P6H2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.047

0.049

0.5519

0.0535

MP

NaGdGeO4

data_[Na4Gd4Ge4O16] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6385] _cell_length_b [6.6...

3.301

0.0

0.5711

0.0

MP

MnOF

data_[Mn4O4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [3.7999] _cell_length_b [4.3872] _cell_length_c [9.4040] _cell_a...

1.581

0.038

0.4046

0.0438

MP

LiSm(SO4)2

data_[Li2Sm2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_a [7.6316] _cell_length_b [7.631...

5.463

0.131

0.6954

0.114

MP

SrLiCoF6

data_[Sr4Li4Co4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3743] _cell_length_b [8....

2.214

0.042

0.4778

0.0474

MP

Cu3P8(Se2Br)3

data_[Cu12P32Se24Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5935] _cell_length_b [2...

1.365

0.0

0.3744

0.0

MP

LaH6(ClO3)3

data_[La2H12Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [P-62c] _cell_length_a [8.1391] _cell_length_b [8.13...

2.597

0.136

0.5144

0.1172

MP

RbMnP2O7

data_[Rb4Mn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 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 [7.4897] _cell_length_b [9.87...

1.148

0.0

0.3406

0.0

MP

Mg(AlCl4)2

data_[Mg4Al8Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.8187] _cell_length_b [8.2096] _cell_length_c [11.6965] ...

5.316

0.0

0.6885

0.0

MP

La2CoNiO6

data_[La6Co3Ni3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5583] _cell_length_b [5.558...

0.997

0.0

0.3143

0.0

MP

Na5Mg5In3(SO4)12

data_[Na10Mg10In6S24O96] 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 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

3.693

0.001

0.5982

0.0024

MP

Li2Sn2(SO4)3

data_[Li16Sn16S24O96] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.2091] _cell_length_b [9.3...

3.816

0.031

0.6062

0.0374

MP

TlInS2

data_[Tl4In4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0087] _cell_length_b [8.0087] _cell_length_c [6.7681] _ce...

0.948

0.016

0.3053

0.0221

MP

Zn(NO3)2

data_[Zn8N16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [7.4548] _cell_length_b [15.1533] _cell_length_c [7.4784] _c...

3.367

0.007

0.5758

0.0115

MP

Er14Ti10O41

data_[Er28Ti20O82] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.5994] _cell_length_b [7.2926] _cell_length_c [17.4529] _c...

1.113

0.174

0.3347

0.1408

MP

BaWN3

data_[Ba4W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9141] _cell_length_b [3.9344] _cell_length_c [6.5739] _cell...

1.094

0.01

0.3315

0.0152

MP

NaTm(SO4)2

data_[Na2Tm2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 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 [4.7595] _cell_length_b [6.85...

5.759

0.001

0.7087

0.0024

MP

AlWO4

data_[Al2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3819] _cell_length_b [6.4387] _cell_length_c [3.0901] _cell_a...

2.98

0.0

0.5466

0.0

MP

Sr3MgO4

data_[Sr3Mg1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5070] _cell_length_b [5.0758] _cell_length_c [7.1177] _cell...

2.941

0.169

0.5435

0.1378

MP

RbCdAuS2

data_[Rb4Cd4Au4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [13.9605] _cell_length_b [5.91...

1.938

0.013

0.4482

0.0188

MP

K9Ta2VS12

data_[K36Ta8V4S48] 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 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.3358] _cell_length_b [14.4236] ...

1.827

0.001

0.4354

0.0024

MP

Sm3Bi5O12

data_[Sm6Bi10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.6274] _cell_length_b [9.6323] _cell_length_c [9.6438] _cell...

2.59

0.029

0.5137

0.0354

MP

Na3TlH24(ClO2)6

data_[Na3Tl1H24Cl6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 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 [P1] _cell_length_a ...

2.397

0.217

0.4959

0.1656

MP

Ag3SI

data_[Ag9S3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [7.1316] _cell_length_b [7.1316] _cell_length_c [8.5049] _cell_an...

0.333

0.078

0.1557

0.0768

MP

BaSi2

data_[Ba8Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0095] _cell_length_b [6.7778] _cell_length_c [11.6021] _cell_angle_alpha [90.0000] _cell...

0.781

0.0

0.272

0.0

MP

Ba9(NbN6)2

data_[Ba18Nb4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1634] _cell_length_b [9.8345] _cell_length_c [12.8865] _ce...

1.261

0.051

0.3587

0.0552

MP

SnH58C16S4(N11O9)2

data_[Sn1H58C16S4N22O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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_n...

4.73

0.178

0.6593

0.1432

MP

YSnF7

data_[Y2Sn2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.0490] _cell_length_b [5.7876] _cell_length_c [8.2726] _cell_...

4.774

0.008

0.6616

0.0128

MP

Nd2C(NO)2

data_[Nd2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [P-3m1] _cell_length_a [3.9229] _cell_length_b [3.9229] ...

3.772

0.0

0.6034

0.0

MP

SiO2

data_[Si16O32] 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 [Fddd] _cell_length_a [4.7629] _cell_length_b [9.5185] _cell_length_c [14.8507] _cell_angle_alpha [90.0000] _cell_...

4.722

0.014

0.6588

0.0199

MP

Sr3InNiO6

data_[Sr12In4Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2487] _cell_length_b [9.7...

1.35

0.003

0.3722

0.0058

MP

Na2P2PdO7

data_[Na8P8Pd4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.8658] _cell_length_b [5.990...

1.603

0.0

0.4075

0.0

MP

HfAg2S3

data_[Hf8Ag16S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [11.5814] _cell_length_b [6.7042] _cell_length_c [12.7734] _...

1.113

0.034

0.3347

0.0402

MP

K3PO3F2

data_[K24P8O24F16] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [10.6064] _cell_length_b [11.1649...

4.669

0.017

0.656

0.0232

MP

LiCoOF2

data_[Li8Co8O8F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9285] _cell_length_b [7.493...

1.099

0.118

0.3323

0.1053

MP

Li2CoP2O7

data_[Li8Co4P8O28] 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 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 [9.2740] _cell_length_b [4.8541...

2.903

0.154

0.5404

0.1286

MP

Fe2OF3

data_[Fe10O5F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8391] _cell_length_b [3.1435] _cell_length_c [24.0339] _cell_...

0.792

0.068

0.2743

0.069