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	K2Ni(CO5)2	data_[K4Ni2C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 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 [6.9614] _cell_length_b [6.2416...	0.444	0.504	0.1895	0.2973
MP	LiAgF2	data_[Li8Ag8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.7030] _cell_length_b [11.4518] _cell_length_c [6.7120] _ce...	1.853	0.093	0.4384	0.0879
MP	NbC2NCl8	data_[Nb4C8N4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.1262] _cell_length_b [9.26...	2.316	0.089	0.488	0.0849
MP	Li3Fe4(BO3)4	data_[Li3Fe4B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2384] _cell_length_b [5.2603] ...	1.518	0.035	0.3961	0.0411
MP	NaClO3	data_[Na4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.2400] _cell_length_b [7.2400] _cell_length_c [7.2400] _ce...	5.706	0.068	0.7064	0.069
MP	Sb2Mo10O31	data_[Sb4Mo20O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length_a [20.4307] _cell_length_b [8.1944] _cell_length_c [7.4081] _c...	0.29	0.01	0.1413	0.0152
MP	LiNbWO7	data_[Li4Nb4W4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4522] _cell_length_b [7.5441...	0.158	0.212	0.0909	0.1628
MP	KCaF3	data_[K4Ca4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3141] _cell_length_b [8.8418] _cell_length_c [6.2094] _cell_...	6.65	0.0	0.7452	0.0
MP	Li3Fe(PO4)2	data_[Li12Fe4P8O32] 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 [C2/c] _cell_length_a [9.1433] _cell_length_b [4.704...	1.946	0.035	0.4491	0.0411
MP	Na4TiP2O9	data_[Na16Ti4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.0819] _cell_length_b [15.81...	2.741	0.002	0.5269	0.0042
MP	Mn2F7	data_[Mn8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4241] _cell_length_b [7.3537] _cell_length_c [9.5079] _cell_angle_alpha [90.0000] _cell_...	0.462	0.064	0.1946	0.0659
MP	Sr4P2O	data_[Sr8P4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8350] _cell_length_b [4.8350] _cell_length_c [16.0478] _cel...	1.213	0.0	0.3511	0.0
MP	CsCu3GeSe4	data_[Cs1Cu3Ge1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.3789] _cell_length_b [6....	0.659	0.213	0.2449	0.1634
MP	CrN2	data_[Cr32N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.3068] _cell_length_b [16.3068] _cell_length_c [16.3068] _cell_angle_alpha [90.0000] _ce...	0.374	0.541	0.1687	0.3114
MP	Ba5Mn3O12F	data_[Ba10Mn6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P6_3/m] _cell_length_a [10.5162] _cell_length_b [10...	1.886	0.021	0.4423	0.0275
MP	In4Bi3S10	data_[In16Bi12S40] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7596] _cell_length_b [11.7168] _cell_length_c [18.0198] _c...	1.014	0.009	0.3174	0.014
MP	C37F21	data_[C74F42] 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 [P1] _cell_length_a [11.2975] _cell_length_b [11.3494] _cell_length_c [12.5142] _cell_angle_alpha [69.5892] _cell_an...	2.021	0.234	0.4575	0.1749
MP	Dy2MgS4	data_[Dy16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.1902] _cell_length_b [11.1902] _cell_length_c [11.1902]...	1.929	0.003	0.4472	0.0058
MP	H(WO3)2	data_[H2W4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.4820] _cell_length_b [7.7247] _cell_length_c [5.4893] _cell_an...	0.499	0.35	0.2048	0.2325
MP	Sm(PO3)3	data_[Sm4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.5700] _cell_length_b [11.2202] _cell_length_c [7.3521] _c...	5.729	0.0	0.7074	0.0
MP	NaY(SiO3)2	data_[Na12Y12Si24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 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 [8.3019] _cell_length_b [10....	5.042	0.015	0.6752	0.021
MP	Li4WO5	data_[Li8W2O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1554] _cell_length_b [5.1914] _cell_length_c [7.8522] _cell_a...	3.889	0.0	0.6109	0.0
MP	CoH20Se2(NO7)2	data_[Co2H40Se4N4O28] 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 Se 2.5500 1.1500 1.0133 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_...	2.923	0.103	0.5421	0.095
MP	V4Zn3(PO4)6	data_[V4Zn3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 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 [6.4429] _cell_length_b [7.9894] _...	1.72	0.011	0.4224	0.0164
MP	K2Th(CuS2)2	data_[K4Th2Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5385] _cell_length_b [4.0220...	1.126	0.013	0.3369	0.0188
MP	SrTi(OF3)2	data_[Sr4Ti4O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1744] _cell_length_b [10.4...	0.487	0.405	0.2015	0.2569
MP	Li7Zr3Nb(TeO6)4	data_[Li21Zr9Nb3Te12O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length...	2.369	0.018	0.4932	0.0243
MP	Gd2B(OF)3	data_[Gd16B8O24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [16.7404] _cell_length_b [6.2...	2.737	0.0	0.5266	0.0
MP	SiAs	data_[Si12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7329] _cell_length_b [3.6963] _cell_length_c [10.2279] _cell_angle_alpha [90.0000] _ce...	1.452	0.0	0.387	0.0
MP	NaSmSe2	data_[Na3Sm3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2336] _cell_length_b [4.2336] _cell_length_c [20.9350] _c...	1.802	0.0	0.4324	0.0
MP	K3TlF6	data_[K12Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [9.2724] _cell_length_b [9.2724] _cell_length_c [9.2724] _cell...	3.803	0.0	0.6054	0.0
MP	CaP2(H2O3)3	data_[Ca2P4H12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-1] _cell_length_a [5.6616] _cell_length_b [6.2940] ...	5.533	0.001	0.6986	0.0024
MP	RbVSe2	data_[Rb16V16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7797] _cell_length_b [13.9777] _cell_length_c [25.2571] ...	0.048	0.0	0.0365	0.0
MP	Hg2P2H4O9	data_[Hg4P4H8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [P-1] _cell_length_a [7.0446] _cell_length_b [7.5448] _...	1.881	0.016	0.4417	0.0221
MP	ZrP2(H3O5)2	data_[Zr2P4H12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.4658] _cell_length_b [6.6972]...	4.437	0.02	0.6434	0.0264
MP	GdNi(BO2)5	data_[Gd4Ni4B20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6432] _cell_length_b [7.6...	3.132	0.0	0.5585	0.0
MP	Y(BiO2)3	data_[Y6Bi18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.1584] _cell_length_b [10.1584] _cell_length_c [11.5464] _ce...	2.121	0.044	0.4682	0.0492
MP	TaTlO3	data_[Ta16Tl16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7730] _cell_length_b [10.7730] _cell_length_c [10.7730...	0.656	0.004	0.2442	0.0073
MP	FeS2	data_[Fe2S4] 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 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4383] _cell_length_b [5.4110] _cell_length_c [3.3903] _cell_angle_alpha [90.0000] _cell_ang...	0.877	0.0	0.2916	0.0
MP	Ho2O3	data_[Ho12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0057] _cell_length_b [3.4840] _cell_length_c [8.6143] _cell_angle_alpha [90.0000] _cell_...	4.058	0.032	0.6213	0.0383
MP	Li3V(PO4)2	data_[Li9V3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1618] _cell_length_b [8.4495] _...	1.76	0.044	0.4273	0.0492
MP	Li4Cr3Fe3(SnO8)2	data_[Li4Cr3Fe3Sn2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	0.468	0.028	0.1963	0.0345
MP	Ba3(H6Ir)2	data_[Ba3H12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5346] _cell_length_b [5.5346] _cell_length_c [8.9382] _ce...	3.154	0.0	0.5601	0.0
MP	Fe2S2O17	data_[Fe4S4O34] 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 [P-1] _cell_length_a [7.2733] _cell_length_b [8.9436] _cell_length_c [10.8280] _cell_...	0.371	0.581	0.1678	0.3261
MP	Na3MnCoNiO6	data_[Na6Mn2Co2Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 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 [Cm] _cell_length_a...	0.203	0.043	0.1094	0.0483
MP	TaAlO4	data_[Ta2Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4487] _cell_length_b [6.5600] _cell_length_c [3.0139] _cell...	1.838	0.079	0.4367	0.0775
MP	CsNd(WO4)2	data_[Cs4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 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 [11.0380] _cell_length_b [11.00...	3.505	0.0	0.5855	0.0
MP	Li2Fe(PO3)4	data_[Li8Fe4P16O48] 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 [C2/c] _cell_length_a [9.2367] _cell_length_b [14.31...	3.945	0.025	0.6144	0.0315
MP	TiO2	data_[Ti16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.7385] _cell_length_b [2.9818] _cell_length_c [10.7955] _cell_angle_alpha [90.0000] _cell...	2.444	0.067	0.5003	0.0682
MP	Hg3AsBrO4	data_[Hg12As4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.7011] _cell_length_b [8....	1.844	0.018	0.4374	0.0243
MP	Li5Mn2(PO4)3	data_[Li20Mn8P12O48] 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 [8.7320] _cell_length_b [8....	4.11	0.039	0.6244	0.0447
MP	CsDy2Cu3Se5	data_[Cs4Dy8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1396] _cell_length_b [1...	1.188	0.0	0.3471	0.0
MP	Cd3BPO7	data_[Cd12B4P4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.4949] _cell_length_b [8.98...	2.04	0.0	0.4595	0.0
MP	CrN4Cl2O3	data_[Cr2N8Cl4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9944] _cell_length_b [6.9837] ...	0.631	0.714	0.2383	0.3713
MP	LiFeP2O7	data_[Li2Fe2P4O14] 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 [P2_1] _cell_length_a [4.9029] _cell_length_b [8.2366...	1.744	0.0	0.4253	0.0
MP	SrC2O5	data_[Sr4C8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4435] _cell_length_b [7.6830] _cell_length_c [6.5530] _cell...	0.001	0.618	0.0017	0.3392
MP	C4(N3O)3	data_[C16N36O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pna2_1] _cell_length_a [12.8935] _cell_length_b [11.6626] _cell_length_c [6.8073] _c...	0.271	1.139	0.1347	0.4891
MP	Sr7Mg8(P4O15)3	data_[Sr28Mg32P48O180] 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 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 [11.8426] _cell_length_b [4...	5.109	0.015	0.6785	0.021
MP	U(IO4)2	data_[U2I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 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 [4.2659] _cell_length_b [16.6313] _cell_length_c [5.7988] _cell...	2.052	0.0	0.4608	0.0
MP	Cs2KTmCl6	data_[Cs8K4Tm4Cl24] 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 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2774] _cell_length_b [11...	5.232	0.0	0.6845	0.0
MP	Ba3Al2Ga2(FeO6)2	data_[Ba6Al4Ga4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...	3.218	0.015	0.565	0.021
MP	Cu2NiTeO6	data_[Cu16Ni8Te8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [9.6437] _cell_length_...	0.272	0.038	0.1351	0.0438
MP	BiOF	data_[Bi4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3766] _cell_length_b [3.7916] _cell_length_c [7.3888] _cell_a...	3.354	0.034	0.5749	0.0402
MP	MoWSe3S	data_[Mo2W2Se6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2913] _cell_length_b [3.2913]...	0.309	0.113	0.1478	0.1019
MP	SrO	data_[Sr1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1417] _cell_length_b [3.1417] _cell_length_c [3.1417] _cell_angle_alpha [90.0000] _cell_an...	2.743	0.415	0.5271	0.2612
MP	Cs2ZnI4	data_[Cs8Zn4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1070] _cell_length_b [8.5664] _cell_length_c [14.8764] _c...	3.179	0.001	0.562	0.0024
MP	KLaMoO5	data_[K2La2Mo2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.8682] _cell_length_b [5.86...	3.256	0.036	0.5678	0.042
MP	TlMoPO6	data_[Tl16Mo16P16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [11.0882] _cell_length_b [12...	2.856	0.0	0.5366	0.0
MP	CeTl(PS3)2	data_[Ce4Tl4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1887] _cell_length_b [7.5...	0.289	0.0	0.141	0.0
MP	Na3AlP3NO9	data_[Na12Al4P12N4O36] 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 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_...	5.152	0.0	0.6806	0.0
MP	WSeS	data_[W4Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.2543] _cell_length_b [3.2543] _cell_length_c [36.8940] _cell...	0.762	0.014	0.2679	0.0199
MP	KNa2Y(Si2O5)3	data_[K4Na8Y4Si24O60] 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 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a ...	4.902	0.0	0.6682	0.0
MP	Rb3Sb2Br9	data_[Rb12Sb8Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.0004] _cell_length_b [7.9456] _cell_length_c [24.044...	2.149	0.0	0.4711	0.0
MP	Li3Mn2CoO6	data_[Li12Mn8Co4O24] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.2877] _cell_length_b [8.6...	0.809	0.026	0.2778	0.0325
MP	Sb2RuC6(OF2)6	data_[Sb4Ru2C12O12F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length...	4.765	0.091	0.6611	0.0864
MP	Sb2(SeO4)3	data_[Sb8Se12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [9.2727] _cell_length_b [9.7588] _cell_length_c [15.7669] ...	2.076	0.087	0.4634	0.0835
MP	AuBrF6	data_[Au2Br2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.6035] _cell_length_b [5.7903] _cell_length_c [9.0349] _cel...	1.948	0.0	0.4493	0.0
MP	MnZn4O5	data_[Mn2Zn8O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3097] _cell_length_b [3.3097] _cell_length_c [26.8308] _ce...	0.039	0.018	0.031	0.0243
MP	Tl2Cl3	data_[Tl64Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.1212] _cell_length_b [25.2138] _cell_length_c [15.1963] _cell_angle_alpha [90.0000] _c...	1.861	0.0	0.4394	0.0
MP	AgAuS2	data_[Ag2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pccm] _cell_length_a [4.8904] _cell_length_b [5.5799] _cell_length_c [7.9333] _cell...	0.22	0.132	0.116	0.1146
MP	LaV3TeO15	data_[La6V18Te6O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [9.5471] _cell_length_b [9.5471...	0.03	0.287	0.0252	0.2024
MP	Sm3Re2O9	data_[Sm6Re4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5611] _cell_length_b [6.8813] _cell_length_c [10.9424] _cel...	0.059	0.012	0.0429	0.0176
MP	Cs3LiI4	data_[Cs6Li2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2095] _cell_length_b [9.3686] _cell_length_c [17.4413] _c...	3.987	0.018	0.617	0.0243
MP	Mg3WO6	data_[Mg6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1696] _cell_length_b [5.3595] _cell_length_c [9.2580] _cel...	3.666	0.037	0.5964	0.0429
MP	SmF3	data_[Sm4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6791] _cell_length_b [7.1011] _cell_length_c [4.4603] _cell_angle_alpha [90.0000] _cell_an...	7.73	0.0	0.7837	0.0
MP	Nb2Hg3S(O2F5)2	data_[Nb16Hg24S8O32F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_...	2.351	0.0	0.4915	0.0
MP	SrLaTiFeO6	data_[Sr4La4Ti4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 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 [F-43m] _cell_lengt...	1.767	0.044	0.4281	0.0492
MP	Sm2WO6	data_[Sm16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [16.6541] _cell_length_b [11.3688] _cell_length_c [5.5226] _ce...	2.967	0.036	0.5456	0.042
MP	KV4Ag11O16	data_[K4V16Ag44O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.5350] _cell_length_b [17.22...	0.924	0.01	0.3007	0.0152
MP	RbNa3Li12Ti4O16	data_[Rb2Na6Li24Ti8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_lengt...	4.423	0.0	0.6426	0.0
MP	K2YAuCl6	data_[K8Y4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7448] _cell_length_b [10.7...	2.273	0.139	0.4838	0.1192
MP	KO3	data_[K2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1484] _cell_length_b [5.8848] _cell_length_c [6.4076] _cell_angle_alpha [90.0000] _cell_angle...	0.87	0.08	0.2902	0.0783
MP	Na5B(SO4)4	data_[Na40B8S32O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pca2_1] _cell_length_a [10.9703] _cell_length_b [14...	5.132	0.0	0.6797	0.0
MP	Li4MnF7	data_[Li8Mn2F14] 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 [P-1] _cell_length_a [5.7013] _cell_length_b [7.0417] _cell_length_c [7.4936] _cell...	1.923	0.025	0.4465	0.0315
MP	Ba2PrBiO6	data_[Ba4Pr2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8340] _cell_length_b [6.2...	1.76	0.0	0.4273	0.0
MP	K2NdBr5	data_[K8Nd4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6410] _cell_length_b [9.2958] _cell_length_c [8.5991] _ce...	3.951	0.0	0.6147	0.0
MP	Li7V4O11F	data_[Li7V4O11F1] 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 [P1] _cell_length_a [5.0579] _cell_length_b [5.1351] _c...	1.355	0.073	0.373	0.0729
MP	KCuPSe3	data_[K12Cu12P12Se36] 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 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8678] _cell_length_b [1...	1.093	0.0	0.3313	0.0
MP	TiV3Sb2(PO4)6	data_[Ti3V9Sb6P18O72] 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 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...	0.019	0.07	0.0176	0.0706
MP	Ba2NF	data_[Ba6N3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0392] _cell_length_b [4.0392] _cell_length_c [20.3275] _cell_...	1.092	0.01	0.3311	0.0152

MP

K2Ni(CO5)2

data_[K4Ni2C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 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 [6.9614] _cell_length_b [6.2416...

0.444

0.504

0.1895

0.2973

MP

LiAgF2

data_[Li8Ag8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.7030] _cell_length_b [11.4518] _cell_length_c [6.7120] _ce...

1.853

0.093

0.4384

0.0879

MP

NbC2NCl8

data_[Nb4C8N4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.1262] _cell_length_b [9.26...

2.316

0.089

0.488

0.0849

MP

Li3Fe4(BO3)4

data_[Li3Fe4B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2384] _cell_length_b [5.2603] ...

1.518

0.035

0.3961

0.0411

MP

NaClO3

data_[Na4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.2400] _cell_length_b [7.2400] _cell_length_c [7.2400] _ce...

5.706

0.068

0.7064

0.069

MP

Sb2Mo10O31

data_[Sb4Mo20O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length_a [20.4307] _cell_length_b [8.1944] _cell_length_c [7.4081] _c...

0.29

0.01

0.1413

0.0152

MP

LiNbWO7

data_[Li4Nb4W4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4522] _cell_length_b [7.5441...

0.158

0.212

0.0909

0.1628

MP

KCaF3

data_[K4Ca4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3141] _cell_length_b [8.8418] _cell_length_c [6.2094] _cell_...

6.65

0.0

0.7452

0.0

MP

Li3Fe(PO4)2

data_[Li12Fe4P8O32] 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 [C2/c] _cell_length_a [9.1433] _cell_length_b [4.704...

1.946

0.035

0.4491

0.0411

MP

Na4TiP2O9

data_[Na16Ti4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.0819] _cell_length_b [15.81...

2.741

0.002

0.5269

0.0042

MP

Mn2F7

data_[Mn8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4241] _cell_length_b [7.3537] _cell_length_c [9.5079] _cell_angle_alpha [90.0000] _cell_...

0.462

0.064

0.1946

0.0659

MP

Sr4P2O

data_[Sr8P4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8350] _cell_length_b [4.8350] _cell_length_c [16.0478] _cel...

1.213

0.0

0.3511

0.0

MP

CsCu3GeSe4

data_[Cs1Cu3Ge1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.3789] _cell_length_b [6....

0.659

0.213

0.2449

0.1634

MP

CrN2

data_[Cr32N64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.3068] _cell_length_b [16.3068] _cell_length_c [16.3068] _cell_angle_alpha [90.0000] _ce...

0.374

0.541

0.1687

0.3114

MP

Ba5Mn3O12F

data_[Ba10Mn6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P6_3/m] _cell_length_a [10.5162] _cell_length_b [10...

1.886

0.021

0.4423

0.0275

MP

In4Bi3S10

data_[In16Bi12S40] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7596] _cell_length_b [11.7168] _cell_length_c [18.0198] _c...

1.014

0.009

0.3174

0.014

MP

C37F21

data_[C74F42] 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 [P1] _cell_length_a [11.2975] _cell_length_b [11.3494] _cell_length_c [12.5142] _cell_angle_alpha [69.5892] _cell_an...

2.021

0.234

0.4575

0.1749

MP

Dy2MgS4

data_[Dy16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.1902] _cell_length_b [11.1902] _cell_length_c [11.1902]...

1.929

0.003

0.4472

0.0058

MP

H(WO3)2

data_[H2W4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.4820] _cell_length_b [7.7247] _cell_length_c [5.4893] _cell_an...

0.499

0.35

0.2048

0.2325

MP

Sm(PO3)3

data_[Sm4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.5700] _cell_length_b [11.2202] _cell_length_c [7.3521] _c...

5.729

0.0

0.7074

0.0

MP

NaY(SiO3)2

data_[Na12Y12Si24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 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 [8.3019] _cell_length_b [10....

5.042

0.015

0.6752

0.021

MP

Li4WO5

data_[Li8W2O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1554] _cell_length_b [5.1914] _cell_length_c [7.8522] _cell_a...

3.889

0.0

0.6109

0.0

MP

CoH20Se2(NO7)2

data_[Co2H40Se4N4O28] 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 Se 2.5500 1.1500 1.0133 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_...

2.923

0.103

0.5421

0.095

MP

V4Zn3(PO4)6

data_[V4Zn3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 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 [6.4429] _cell_length_b [7.9894] _...

1.72

0.011

0.4224

0.0164

MP

K2Th(CuS2)2

data_[K4Th2Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5385] _cell_length_b [4.0220...

1.126

0.013

0.3369

0.0188

MP

SrTi(OF3)2

data_[Sr4Ti4O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1744] _cell_length_b [10.4...

0.487

0.405

0.2015

0.2569

MP

Li7Zr3Nb(TeO6)4

data_[Li21Zr9Nb3Te12O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length...

2.369

0.018

0.4932

0.0243

MP

Gd2B(OF)3

data_[Gd16B8O24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [16.7404] _cell_length_b [6.2...

2.737

0.0

0.5266

0.0

MP

SiAs

data_[Si12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7329] _cell_length_b [3.6963] _cell_length_c [10.2279] _cell_angle_alpha [90.0000] _ce...

1.452

0.0

0.387

0.0

MP

NaSmSe2

data_[Na3Sm3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2336] _cell_length_b [4.2336] _cell_length_c [20.9350] _c...

1.802

0.0

0.4324

0.0

MP

K3TlF6

data_[K12Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [9.2724] _cell_length_b [9.2724] _cell_length_c [9.2724] _cell...

3.803

0.0

0.6054

0.0

MP

CaP2(H2O3)3

data_[Ca2P4H12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-1] _cell_length_a [5.6616] _cell_length_b [6.2940] ...

5.533

0.001

0.6986

0.0024

MP

RbVSe2

data_[Rb16V16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7797] _cell_length_b [13.9777] _cell_length_c [25.2571] ...

0.048

0.0

0.0365

0.0

MP

Hg2P2H4O9

data_[Hg4P4H8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [P-1] _cell_length_a [7.0446] _cell_length_b [7.5448] _...

1.881

0.016

0.4417

0.0221

MP

ZrP2(H3O5)2

data_[Zr2P4H12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.4658] _cell_length_b [6.6972]...

4.437

0.02

0.6434

0.0264

MP

GdNi(BO2)5

data_[Gd4Ni4B20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6432] _cell_length_b [7.6...

3.132

0.0

0.5585

0.0

MP

Y(BiO2)3

data_[Y6Bi18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.1584] _cell_length_b [10.1584] _cell_length_c [11.5464] _ce...

2.121

0.044

0.4682

0.0492

MP

TaTlO3

data_[Ta16Tl16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7730] _cell_length_b [10.7730] _cell_length_c [10.7730...

0.656

0.004

0.2442

0.0073

MP

FeS2

data_[Fe2S4] 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 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4383] _cell_length_b [5.4110] _cell_length_c [3.3903] _cell_angle_alpha [90.0000] _cell_ang...

0.877

0.0

0.2916

0.0

MP

Ho2O3

data_[Ho12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0057] _cell_length_b [3.4840] _cell_length_c [8.6143] _cell_angle_alpha [90.0000] _cell_...

4.058

0.032

0.6213

0.0383

MP

Li3V(PO4)2

data_[Li9V3P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1618] _cell_length_b [8.4495] _...

1.76

0.044

0.4273

0.0492

MP

Li4Cr3Fe3(SnO8)2

data_[Li4Cr3Fe3Sn2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

0.468

0.028

0.1963

0.0345

MP

Ba3(H6Ir)2

data_[Ba3H12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5346] _cell_length_b [5.5346] _cell_length_c [8.9382] _ce...

3.154

0.0

0.5601

0.0

MP

Fe2S2O17

data_[Fe4S4O34] 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 [P-1] _cell_length_a [7.2733] _cell_length_b [8.9436] _cell_length_c [10.8280] _cell_...

0.371

0.581

0.1678

0.3261

MP

Na3MnCoNiO6

data_[Na6Mn2Co2Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 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 [Cm] _cell_length_a...

0.203

0.043

0.1094

0.0483

MP

TaAlO4

data_[Ta2Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4487] _cell_length_b [6.5600] _cell_length_c [3.0139] _cell...

1.838

0.079

0.4367

0.0775

MP

CsNd(WO4)2

data_[Cs4Nd4W8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 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 [11.0380] _cell_length_b [11.00...

3.505

0.0

0.5855

0.0

MP

Li2Fe(PO3)4

data_[Li8Fe4P16O48] 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 [C2/c] _cell_length_a [9.2367] _cell_length_b [14.31...

3.945

0.025

0.6144

0.0315

MP

TiO2

data_[Ti16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.7385] _cell_length_b [2.9818] _cell_length_c [10.7955] _cell_angle_alpha [90.0000] _cell...

2.444

0.067

0.5003

0.0682

MP

Hg3AsBrO4

data_[Hg12As4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.7011] _cell_length_b [8....

1.844

0.018

0.4374

0.0243

MP

Li5Mn2(PO4)3

data_[Li20Mn8P12O48] 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 [8.7320] _cell_length_b [8....

4.11

0.039

0.6244

0.0447

MP

CsDy2Cu3Se5

data_[Cs4Dy8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1396] _cell_length_b [1...

1.188

0.0

0.3471

0.0

MP

Cd3BPO7

data_[Cd12B4P4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.4949] _cell_length_b [8.98...

2.04

0.0

0.4595

0.0

MP

CrN4Cl2O3

data_[Cr2N8Cl4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9944] _cell_length_b [6.9837] ...

0.631

0.714

0.2383

0.3713

MP

LiFeP2O7

data_[Li2Fe2P4O14] 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 [P2_1] _cell_length_a [4.9029] _cell_length_b [8.2366...

1.744

0.0

0.4253

0.0

MP

SrC2O5

data_[Sr4C8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4435] _cell_length_b [7.6830] _cell_length_c [6.5530] _cell...

0.001

0.618

0.0017

0.3392

MP

C4(N3O)3

data_[C16N36O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pna2_1] _cell_length_a [12.8935] _cell_length_b [11.6626] _cell_length_c [6.8073] _c...

0.271

1.139

0.1347

0.4891

MP

Sr7Mg8(P4O15)3

data_[Sr28Mg32P48O180] 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 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 [11.8426] _cell_length_b [4...

5.109

0.015

0.6785

0.021

MP

U(IO4)2

data_[U2I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 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 [4.2659] _cell_length_b [16.6313] _cell_length_c [5.7988] _cell...

2.052

0.0

0.4608

0.0

MP

Cs2KTmCl6

data_[Cs8K4Tm4Cl24] 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 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2774] _cell_length_b [11...

5.232

0.0

0.6845

0.0

MP

Ba3Al2Ga2(FeO6)2

data_[Ba6Al4Ga4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...

3.218

0.015

0.565

0.021

MP

Cu2NiTeO6

data_[Cu16Ni8Te8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [9.6437] _cell_length_...

0.272

0.038

0.1351

0.0438

MP

BiOF

data_[Bi4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3766] _cell_length_b [3.7916] _cell_length_c [7.3888] _cell_a...

3.354

0.034

0.5749

0.0402

MP

MoWSe3S

data_[Mo2W2Se6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2913] _cell_length_b [3.2913]...

0.309

0.113

0.1478

0.1019

MP

SrO

data_[Sr1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1417] _cell_length_b [3.1417] _cell_length_c [3.1417] _cell_angle_alpha [90.0000] _cell_an...

2.743

0.415

0.5271

0.2612

MP

Cs2ZnI4

data_[Cs8Zn4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1070] _cell_length_b [8.5664] _cell_length_c [14.8764] _c...

3.179

0.001

0.562

0.0024

MP

KLaMoO5

data_[K2La2Mo2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.8682] _cell_length_b [5.86...

3.256

0.036

0.5678

0.042

MP

TlMoPO6

data_[Tl16Mo16P16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [11.0882] _cell_length_b [12...

2.856

0.0

0.5366

0.0

MP

CeTl(PS3)2

data_[Ce4Tl4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1887] _cell_length_b [7.5...

0.289

0.0

0.141

0.0

MP

Na3AlP3NO9

data_[Na12Al4P12N4O36] 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 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_...

5.152

0.0

0.6806

0.0

MP

WSeS

data_[W4Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.2543] _cell_length_b [3.2543] _cell_length_c [36.8940] _cell...

0.762

0.014

0.2679

0.0199

MP

KNa2Y(Si2O5)3

data_[K4Na8Y4Si24O60] 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 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a ...

4.902

0.0

0.6682

0.0

MP

Rb3Sb2Br9

data_[Rb12Sb8Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.0004] _cell_length_b [7.9456] _cell_length_c [24.044...

2.149

0.0

0.4711

0.0

MP

Li3Mn2CoO6

data_[Li12Mn8Co4O24] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.2877] _cell_length_b [8.6...

0.809

0.026

0.2778

0.0325

MP

Sb2RuC6(OF2)6

data_[Sb4Ru2C12O12F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length...

4.765

0.091

0.6611

0.0864

MP

Sb2(SeO4)3

data_[Sb8Se12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [9.2727] _cell_length_b [9.7588] _cell_length_c [15.7669] ...

2.076

0.087

0.4634

0.0835

MP

AuBrF6

data_[Au2Br2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.6035] _cell_length_b [5.7903] _cell_length_c [9.0349] _cel...

1.948

0.0

0.4493

0.0

MP

MnZn4O5

data_[Mn2Zn8O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3097] _cell_length_b [3.3097] _cell_length_c [26.8308] _ce...

0.039

0.018

0.031

0.0243

MP

Tl2Cl3

data_[Tl64Cl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.1212] _cell_length_b [25.2138] _cell_length_c [15.1963] _cell_angle_alpha [90.0000] _c...

1.861

0.0

0.4394

0.0

MP

AgAuS2

data_[Ag2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pccm] _cell_length_a [4.8904] _cell_length_b [5.5799] _cell_length_c [7.9333] _cell...

0.22

0.132

0.116

0.1146

MP

LaV3TeO15

data_[La6V18Te6O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [9.5471] _cell_length_b [9.5471...

0.03

0.287

0.0252

0.2024

MP

Sm3Re2O9

data_[Sm6Re4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5611] _cell_length_b [6.8813] _cell_length_c [10.9424] _cel...

0.059

0.012

0.0429

0.0176

MP

Cs3LiI4

data_[Cs6Li2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2095] _cell_length_b [9.3686] _cell_length_c [17.4413] _c...

3.987

0.018

0.617

0.0243

MP

Mg3WO6

data_[Mg6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1696] _cell_length_b [5.3595] _cell_length_c [9.2580] _cel...

3.666

0.037

0.5964

0.0429

MP

SmF3

data_[Sm4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6791] _cell_length_b [7.1011] _cell_length_c [4.4603] _cell_angle_alpha [90.0000] _cell_an...

7.73

0.0

0.7837

0.0

MP

Nb2Hg3S(O2F5)2

data_[Nb16Hg24S8O32F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_...

2.351

0.0

0.4915

0.0

MP

SrLaTiFeO6

data_[Sr4La4Ti4Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 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 [F-43m] _cell_lengt...

1.767

0.044

0.4281

0.0492

MP

Sm2WO6

data_[Sm16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [16.6541] _cell_length_b [11.3688] _cell_length_c [5.5226] _ce...

2.967

0.036

0.5456

0.042

MP

KV4Ag11O16

data_[K4V16Ag44O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.5350] _cell_length_b [17.22...

0.924

0.01

0.3007

0.0152

MP

RbNa3Li12Ti4O16

data_[Rb2Na6Li24Ti8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_lengt...

4.423

0.0

0.6426

0.0

MP

K2YAuCl6

data_[K8Y4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7448] _cell_length_b [10.7...

2.273

0.139

0.4838

0.1192

MP

KO3

data_[K2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1484] _cell_length_b [5.8848] _cell_length_c [6.4076] _cell_angle_alpha [90.0000] _cell_angle...

0.87

0.08

0.2902

0.0783

MP

Na5B(SO4)4

data_[Na40B8S32O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pca2_1] _cell_length_a [10.9703] _cell_length_b [14...

5.132

0.0

0.6797

0.0

MP

Li4MnF7

data_[Li8Mn2F14] 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 [P-1] _cell_length_a [5.7013] _cell_length_b [7.0417] _cell_length_c [7.4936] _cell...

1.923

0.025

0.4465

0.0315

MP

Ba2PrBiO6

data_[Ba4Pr2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8340] _cell_length_b [6.2...

1.76

0.0

0.4273

0.0

MP

K2NdBr5

data_[K8Nd4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6410] _cell_length_b [9.2958] _cell_length_c [8.5991] _ce...

3.951

0.0

0.6147

0.0

MP

Li7V4O11F

data_[Li7V4O11F1] 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 [P1] _cell_length_a [5.0579] _cell_length_b [5.1351] _c...

1.355

0.073

0.373

0.0729

MP

KCuPSe3

data_[K12Cu12P12Se36] 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 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8678] _cell_length_b [1...

1.093

0.0

0.3313

0.0

MP

TiV3Sb2(PO4)6

data_[Ti3V9Sb6P18O72] 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 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...

0.019

0.07

0.0176

0.0706

MP

Ba2NF

data_[Ba6N3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0392] _cell_length_b [4.0392] _cell_length_c [20.3275] _cell_...

1.092

0.01

0.3311

0.0152