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	V16FeO41	data_[V16Fe1O41] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [11.7101] _cell_length_b [14.6376] _cell_length_c [4.5570] _ce...	0.524	0.092	0.2114	0.0871
MP	K4PbO4	data_[K8Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6937] _cell_length_b [6.7019] _cell_length_c [10.0134] _cell_a...	1.7	0.0	0.4199	0.0
MP	SmSbMo2O9	data_[Sm8Sb8Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [C2/c] _cell_length_a [13.1969] _cell_length_b [14...	3.239	0.002	0.5665	0.0042
MP	Li4MnFe3O8	data_[Li4Mn1Fe3O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0937] _cell_length_b [5.5311]...	0.632	0.098	0.2385	0.0914
MP	CdNi2H24(ClO2)6	data_[Cd2Ni4H48Cl12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 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 [P3] _cell_length_a...	4.043	0.008	0.6204	0.0128
MP	Cs4NaHf3H2F19	data_[Cs8Na2Hf6H4F38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...	6.864	0.0	0.7533	0.0
MP	SrBe3O4	data_[Sr2Be6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [4.6222] _cell_length_b [4.6222] _cell_length_c [8.9874] _cel...	4.13	0.0	0.6256	0.0
MP	CsYP2O7	data_[Cs4Y4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0277] _cell_length_b [11.050...	5.117	0.0	0.6789	0.0
MP	NaGaP2O7	data_[Na4Ga4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3741] _cell_length_b [7.92...	4.265	0.012	0.6336	0.0176
MP	CsGdS2	data_[Cs3Gd3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1609] _cell_length_b [4.1609] _cell_length_c [24.1725] _cel...	1.833	0.0	0.4361	0.0
MP	Nb2Se17Cl12	data_[Nb4Se34Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.9865] _cell_length_b [13.7987] _cell_length_c [13.8860]...	1.317	0.0	0.3673	0.0
MP	SrSmAl3O7	data_[Sr4Sm4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.1023] _cell_length_b [11...	4.241	0.0	0.6322	0.0
MP	La6B(NO2)3	data_[La24B4N12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6816] _cell_length_b [25.038...	1.093	0.005	0.3313	0.0088
MP	RbLaMnWO6	data_[Rb2La2Mn2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	1.69	0.024	0.4186	0.0305
MP	ZrCrAgS4	data_[Zr2Cr2Ag2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.0827] _cell_length_b [3.6374...	0.793	0.027	0.2745	0.0335
MP	SiC	data_[Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [4.3796] _cell_angle_alpha [90.0000] _cell_an...	1.367	0.0	0.3747	0.0
MP	Li2VF5	data_[Li16V8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.4205] _cell_length_b [19.2532] _cell_length_c [5.5104] _cel...	2.05	0.092	0.4606	0.0871
MP	NaYSn	data_[Na4Y4Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2822] _cell_length_b [7.2822] _cell_length_c [7.2822] _cel...	0.102	0.508	0.0654	0.2988
MP	BaYCl5	data_[Ba4Y4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.5802] _cell_length_b [19.3616] _cell_length_c [6.8805] _ce...	4.035	0.036	0.6199	0.042
MP	BaBe2Si2O7	data_[Ba4Be8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9190] _cell_length_b [11.8...	5.624	0.0	0.7027	0.0
MP	KCO3	data_[K4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [4.4937] _cell_length_b [10.3193] _cell_length_c [7.7770] _cell...	0.096	0.012	0.0624	0.0176
MP	Li2Cr2CoO6	data_[Li4Cr4Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3353] _cell_length_b [2.9...	0.653	0.044	0.2435	0.0492
MP	LiMnSiO4	data_[Li4Mn4Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5427] _cell_length_b [8.11...	0.033	0.05	0.0272	0.0544
MP	Ba(GaS2)2	data_[Ba12Ga24S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [12.8402] _cell_length_b [12.8402] _cell_length_c [12.8402]...	2.909	0.0	0.5409	0.0
MP	K4AsH5S3O16	data_[K8As2H10S6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9....	3.937	0.0	0.6139	0.0
MP	Mn2OF3	data_[Mn12O6F18] 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 [Amm2] _cell_length_a [9.4930] _cell_length_b [7.0692] _cell_length_c [6.7494] _cell...	0.044	0.054	0.0341	0.0577
MP	Na2Sb4O11	data_[Na8Sb16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [19.7498] _cell_length_b [7.6450] _cell_length_c [7.2685] _cel...	2.064	0.07	0.4621	0.0706
MP	ZrCoO3	data_[Zr4Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4141] _cell_length_b [8.3962] _cell_length_c [5.0337] _cel...	1.999	0.079	0.455	0.0775
MP	Li2CdGeS4	data_[Li4Cd2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.8524] _cell_length_b [6.9...	2.213	0.0	0.4777	0.0
MP	Na6Mg2C4SO16	data_[Na48Mg16C32S8O128] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length...	4.584	0.0	0.6515	0.0
MP	CsP4N7	data_[Cs4P16N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0955] _cell_length_b [12.5469] _cell_length_c [4.7575] _ce...	3.584	0.007	0.5909	0.0115
MP	InBiS3	data_[In2Bi2S6] 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 [P2_1/m] _cell_length_a [6.6703] _cell_length_b [3.9358] _cell_length_c [9.9439] _ce...	1.38	0.015	0.3766	0.021
MP	K7(FeTe2)4	data_[K14Fe8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [12.2331] _cell_length_b [12.2331] _cell_length_c [8.697...	0.047	0.005	0.0359	0.0088
MP	Cs2LiF3	data_[Cs8Li4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8684] _cell_length_b [21.7568] _cell_length_c [6.1918] _ce...	5.71	0.048	0.7065	0.0526
MP	Ca2CeO4	data_[Ca4Ce2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.8485] _cell_length_b [10.0270] _cell_length_c [3.5330] _cel...	2.161	0.021	0.4724	0.0275
MP	Rb2PH3SeO8	data_[Rb4P2H6Se2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 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 [Pc] _cell_length_a [7....	4.099	0.0	0.6238	0.0
MP	BaVPO6	data_[Ba4V4P4O24] 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 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 [5.8331] _cell_length_b [10.142...	2.469	0.0	0.5027	0.0
MP	CoP2H10(NO4)2	data_[Co4P8H40N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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_name_H-M [P2_1/c] _cell_length_a ...	3.406	0.099	0.5786	0.0922
MP	Ba2NdMoO6	data_[Ba2Nd1Mo1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0590] _cell_length_b [6.0941...	1.095	0.24	0.3316	0.1781
MP	LaAlO3	data_[La4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4031] _cell_length_b [7.6193] _cell_length_c [5.4165] _cel...	3.712	0.0	0.5995	0.0
MP	Tl2Pt5S6	data_[Tl4Pt10S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0439] _cell_length_b [7.0925] _cell_length_c [12.5019] ...	0.972	0.0	0.3097	0.0
MP	La2Ni2O5	data_[La8Ni8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5248] _cell_length_b [7.8976] _cell_length_c [10.4361] _...	2.404	0.202	0.4966	0.1572
MP	Nd4GaSbS9	data_[Nd32Ga8Sb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [13.8561] _cell_length_b [14...	2.185	0.0	0.4749	0.0
MP	PtI2	data_[Pt4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0602] _cell_length_b [9.1339] _cell_length_c [7.1040] _cell_angle_alpha [90.0000] _cell_a...	1.233	0.0	0.3543	0.0
MP	LiCuSbO4	data_[Li4Cu4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8586] _cell_length_b [6.10...	0.504	0.041	0.2061	0.0465
MP	Sc2Te3	data_[Sc4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1008] _cell_length_b [5.8741] _cell_length_c [12.7202] _cell_angle_alpha [90.0000] _cell_...	0.013	0.036	0.013	0.042
MP	H9C3SeSN2Cl	data_[H18C6Se2S2N4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_na...	3.445	0.408	0.5814	0.2582
MP	W3(Se2S)2	data_[W3Se4S2] 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 [P3m1] _cell_length_a [3.2752] _cell_length_b [3.2752] _cell_length_c [30.2680] _cell_...	0.689	0.013	0.2518	0.0188
MP	YAlO3	data_[Y6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3136] _cell_length_b [5.3136] _cell_length_c [12.7683] _cell...	4.959	0.046	0.6711	0.0509
MP	LiCr(SiO3)2	data_[Li4Cr4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7476] _cell_length_b [8.72...	3.038	0.006	0.5512	0.0101
MP	CsNb(PO4)2	data_[Cs4Nb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9950] _cell_length_b [9.04...	3.303	0.015	0.5712	0.021
MP	LiAgF2	data_[Li2Ag2F4] 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/m] _cell_length_a [5.2403] _cell_length_b [3.0636] _cell_length_c [6.0928] _cell...	1.796	0.031	0.4317	0.0374
MP	LiVP4(H2O3)6	data_[Li4V4P16H48O72] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...	3.026	0.061	0.5503	0.0635
MP	LiMnF3	data_[Li2Mn2F6] 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 [Pmma] _cell_length_a [7.6730] _cell_length_b [3.2581] _cell_length_c [4.9166] _cell...	0.016	0.035	0.0153	0.0411
MP	H5CN3	data_[H80C16N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.5041] _cell_length_b [9.2082] _cell_length_c [16.8528] _cell...	4.428	0.009	0.6428	0.014
MP	Na5SrNbP4	data_[Na20Sr4Nb4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3448] _cell_length_b [16.20...	1.319	0.0	0.3676	0.0
MP	KBaNa2Ti3Fe(Si2O9)2	data_[K1Ba1Na2Ti3Fe1Si4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.600...	2.651	0.005	0.5192	0.0088
MP	SrC2	data_[Sr2C4] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_a...	1.692	0.062	0.4189	0.0643
MP	Ba2PIO4	data_[Ba8P4I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 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 [9.5291] _cell_length_b [9.4138...	4.378	0.0	0.64	0.0
MP	Eu2Mg3H10	data_[Eu8Mg12H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3583] _cell_length_b [5.6445] _cell_length_c [7.3044] _c...	0.442	0.02	0.1889	0.0264
MP	BaZn2(BO3)2	data_[Ba4Zn8B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.9861] _cell_length_b [...	3.229	0.012	0.5658	0.0176
MP	ZrCdH10C6O17	data_[Zr4Cd4H40C24O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	3.387	0.045	0.5773	0.0501
MP	LuCuPbSe3	data_[Lu4Cu4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0371] _cell_length_b [...	1.087	0.002	0.3303	0.0042
MP	KNb5O13	data_[K4Nb20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7996] _cell_length_b [10.9567] _cell_length_c [17.0799] _ce...	2.417	0.004	0.4978	0.0073
MP	CsAl(SiO3)2	data_[Cs16Al16Si32O96] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.8991] _cell_length...	4.88	0.0	0.6671	0.0
MP	SrBr2	data_[Sr4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5263] _cell_length_b [4.8018] _cell_length_c [7.9059] _cell_angle_alpha [90.0000] _cell_...	4.47	0.001	0.6452	0.0024
MP	B3Pb10Br3O13	data_[B12Pb40Br12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [16.9781] _cell_length_b [9.11...	2.435	0.0	0.4995	0.0
MP	BeF2	data_[Be36F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.1721] _cell_length_b [13.1721] _cell_length_c [14.4820] _cell_angle_alpha [90.0000] _cel...	8.184	0.002	0.7983	0.0042
MP	Li3BiS3	data_[Li18Bi6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1318] _cell_length_b [7.1318] _cell_length_c [19.6940] _ce...	2.492	0.025	0.5048	0.0315
MP	Ba2YGaSe5	data_[Ba4Y2Ga2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4030] _cell_length_b [8.786...	1.662	0.002	0.4151	0.0042
MP	LiCrPO4	data_[Li4Cr4P4O16] 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 [Ama2] _cell_length_a [6.4518] _cell_length_b [9.4658...	2.979	0.091	0.5466	0.0864
MP	ErOF	data_[Er6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7893] _cell_length_b [3.7893] _cell_length_c [18.9946] _cell_...	5.179	0.0	0.682	0.0
MP	YWN3	data_[Y4W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4635] _cell_length_b [13.2525] _cell_length_c [6.0706] _cell_a...	1.126	0.022	0.3369	0.0285
MP	SrSc4Si5O17	data_[Sr2Sc8Si10O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3328] _cell_length_b [1...	4.382	0.003	0.6403	0.0058
MP	Mg2BBrN2	data_[Mg8B4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2068] _cell_length_b [6.6900]...	3.309	0.03	0.5716	0.0364
MP	K2UH4C5(NO6)2	data_[K8U4H16C20N8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...	0.468	0.22	0.1963	0.1673
MP	DyScO3	data_[Dy4Sc4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7478] _cell_length_b [7.9882] _cell_length_c [5.4537] _cel...	4.46	0.026	0.6446	0.0325
MP	Cd5Mo2(P2O7)4	data_[Cd20Mo8P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [C2/c] _cell_length_a [9.0247] _cell_length_b [10....	2.595	0.0	0.5142	0.0
MP	Na5CoO4	data_[Na40Co8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.0103] _cell_length_b [18.0131] _cell_length_c [10.4604] _...	1.461	0.0	0.3882	0.0
MP	Li8MnCr3O12	data_[Li8Mn1Cr3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9636] _cell_length_b [4.9784...	0.841	0.112	0.2844	0.1012
MP	Sr3SbN	data_[Sr3Sb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2160] _cell_length_b [5.2160] _cell_length_c [5.2160] _cel...	0.258	0.0	0.1301	0.0
MP	Dy4CdSe7	data_[Dy8Cd2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.3150] _cell_length_b [4.0005] _cell_length_c [12.1646] _c...	0.829	0.048	0.282	0.0526
MP	Cs2MnNiF6	data_[Cs12Mn6Ni6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.2934] _cell_length_b [6.29...	3.93	0.0	0.6134	0.0
MP	Li4Ti3V2Cr3O16	data_[Li8Ti6V4Cr6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	1.187	0.028	0.347	0.0345
MP	Er3Ga5O12	data_[Er24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3518] _cell_length_b [12.3518] _cell_length_c [12.3518...	3.538	0.0	0.5878	0.0
MP	Sm2CdS4	data_[Sm8Cd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4129] _cell_length_b [8.4129] _cell_length_c [8.7693] _ce...	1.994	0.096	0.4545	0.09
MP	P6N6Cl10O	data_[P24N24Cl40O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.6753] _cell_length_b [9.5...	4.11	0.012	0.6244	0.0176
MP	AlSb3Pb4O13	data_[Al3Sb9Pb12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.5078] _cell_length_b [7.50...	1.336	0.005	0.3701	0.0088
MP	LiCuPO4	data_[Li4Cu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.7484] _cell_length_b [8.53...	0.298	0.096	0.1441	0.09
MP	Cs2AgSbCl6	data_[Cs8Ag4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8516] _cell_length_b [...	1.662	0.0	0.4151	0.0
MP	NbSeF9	data_[Nb12Se12F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.2917] _cell_length_b [13.2917] _cell_length_c [14.9020] ...	5.049	0.0	0.6756	0.0
MP	V2OF7	data_[V4O2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8748] _cell_length_b [8.0216] _cell_length_c [6.2295] _cell_angl...	2.455	0.071	0.5014	0.0714
MP	W5(O2F11)2	data_[W20O16F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [10.2260] _cell_length_b [10.2260] _cell_length_c [20.8962] _...	3.563	0.014	0.5895	0.0199
MP	NaCNO	data_[Na3C3N3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [R3m] _cell_length_a [3.6726] _cell_length_b [3.6726] _c...	4.432	0.0	0.6431	0.0
MP	ReTeSeCl4	data_[Re8Te8Se8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.1632] _cell_length_b [11...	2.307	0.0	0.4872	0.0
MP	LiMn2(CO4)2	data_[Li4Mn8C8O32] 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 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 [6.3874] _cell_length_b [9.30...	0.475	0.077	0.1982	0.076
MP	NaBH4	data_[Na2B2H8] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [4.3269] _cell_length_b [4.3269] _cell_length_c [5.8889] _cel...	6.407	0.0	0.7357	0.0
MP	Li2AlCoO4	data_[Li4Al2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 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 [9.7664] _cell_length_b [2.874...	0.743	0.034	0.2638	0.0402
MP	Cs2AgI3	data_[Cs8Ag4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.9717] _cell_length_b [5.0731] _cell_length_c [15.5724] _c...	2.837	0.0	0.535	0.0
MP	Li3Co(BO3)2	data_[Li6Co2B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0050] _cell_length_b [6.3162]...	1.189	0.063	0.3473	0.0651

MP

V16FeO41

data_[V16Fe1O41] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [11.7101] _cell_length_b [14.6376] _cell_length_c [4.5570] _ce...

0.524

0.092

0.2114

0.0871

MP

K4PbO4

data_[K8Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6937] _cell_length_b [6.7019] _cell_length_c [10.0134] _cell_a...

1.7

0.0

0.4199

0.0

MP

SmSbMo2O9

data_[Sm8Sb8Mo16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [C2/c] _cell_length_a [13.1969] _cell_length_b [14...

3.239

0.002

0.5665

0.0042

MP

Li4MnFe3O8

data_[Li4Mn1Fe3O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0937] _cell_length_b [5.5311]...

0.632

0.098

0.2385

0.0914

MP

CdNi2H24(ClO2)6

data_[Cd2Ni4H48Cl12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 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 [P3] _cell_length_a...

4.043

0.008

0.6204

0.0128

MP

Cs4NaHf3H2F19

data_[Cs8Na2Hf6H4F38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...

6.864

0.0

0.7533

0.0

MP

SrBe3O4

data_[Sr2Be6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [4.6222] _cell_length_b [4.6222] _cell_length_c [8.9874] _cel...

4.13

0.0

0.6256

0.0

MP

CsYP2O7

data_[Cs4Y4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0277] _cell_length_b [11.050...

5.117

0.0

0.6789

0.0

MP

NaGaP2O7

data_[Na4Ga4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3741] _cell_length_b [7.92...

4.265

0.012

0.6336

0.0176

MP

CsGdS2

data_[Cs3Gd3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1609] _cell_length_b [4.1609] _cell_length_c [24.1725] _cel...

1.833

0.0

0.4361

0.0

MP

Nb2Se17Cl12

data_[Nb4Se34Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.9865] _cell_length_b [13.7987] _cell_length_c [13.8860]...

1.317

0.0

0.3673

0.0

MP

SrSmAl3O7

data_[Sr4Sm4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.1023] _cell_length_b [11...

4.241

0.0

0.6322

0.0

MP

La6B(NO2)3

data_[La24B4N12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6816] _cell_length_b [25.038...

1.093

0.005

0.3313

0.0088

MP

RbLaMnWO6

data_[Rb2La2Mn2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

1.69

0.024

0.4186

0.0305

MP

ZrCrAgS4

data_[Zr2Cr2Ag2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.0827] _cell_length_b [3.6374...

0.793

0.027

0.2745

0.0335

MP

SiC

data_[Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.3796] _cell_length_b [4.3796] _cell_length_c [4.3796] _cell_angle_alpha [90.0000] _cell_an...

1.367

0.0

0.3747

0.0

MP

Li2VF5

data_[Li16V8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.4205] _cell_length_b [19.2532] _cell_length_c [5.5104] _cel...

2.05

0.092

0.4606

0.0871

MP

NaYSn

data_[Na4Y4Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2822] _cell_length_b [7.2822] _cell_length_c [7.2822] _cel...

0.102

0.508

0.0654

0.2988

MP

BaYCl5

data_[Ba4Y4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.5802] _cell_length_b [19.3616] _cell_length_c [6.8805] _ce...

4.035

0.036

0.6199

0.042

MP

BaBe2Si2O7

data_[Ba4Be8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9190] _cell_length_b [11.8...

5.624

0.0

0.7027

0.0

MP

KCO3

data_[K4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [4.4937] _cell_length_b [10.3193] _cell_length_c [7.7770] _cell...

0.096

0.012

0.0624

0.0176

MP

Li2Cr2CoO6

data_[Li4Cr4Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3353] _cell_length_b [2.9...

0.653

0.044

0.2435

0.0492

MP

LiMnSiO4

data_[Li4Mn4Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5427] _cell_length_b [8.11...

0.033

0.05

0.0272

0.0544

MP

Ba(GaS2)2

data_[Ba12Ga24S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [12.8402] _cell_length_b [12.8402] _cell_length_c [12.8402]...

2.909

0.0

0.5409

0.0

MP

K4AsH5S3O16

data_[K8As2H10S6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9....

3.937

0.0

0.6139

0.0

MP

Mn2OF3

data_[Mn12O6F18] 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 [Amm2] _cell_length_a [9.4930] _cell_length_b [7.0692] _cell_length_c [6.7494] _cell...

0.044

0.054

0.0341

0.0577

MP

Na2Sb4O11

data_[Na8Sb16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [19.7498] _cell_length_b [7.6450] _cell_length_c [7.2685] _cel...

2.064

0.07

0.4621

0.0706

MP

ZrCoO3

data_[Zr4Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4141] _cell_length_b [8.3962] _cell_length_c [5.0337] _cel...

1.999

0.079

0.455

0.0775

MP

Li2CdGeS4

data_[Li4Cd2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.8524] _cell_length_b [6.9...

2.213

0.0

0.4777

0.0

MP

Na6Mg2C4SO16

data_[Na48Mg16C32S8O128] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length...

4.584

0.0

0.6515

0.0

MP

CsP4N7

data_[Cs4P16N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0955] _cell_length_b [12.5469] _cell_length_c [4.7575] _ce...

3.584

0.007

0.5909

0.0115

MP

InBiS3

data_[In2Bi2S6] 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 [P2_1/m] _cell_length_a [6.6703] _cell_length_b [3.9358] _cell_length_c [9.9439] _ce...

1.38

0.015

0.3766

0.021

MP

K7(FeTe2)4

data_[K14Fe8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [12.2331] _cell_length_b [12.2331] _cell_length_c [8.697...

0.047

0.005

0.0359

0.0088

MP

Cs2LiF3

data_[Cs8Li4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8684] _cell_length_b [21.7568] _cell_length_c [6.1918] _ce...

5.71

0.048

0.7065

0.0526

MP

Ca2CeO4

data_[Ca4Ce2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.8485] _cell_length_b [10.0270] _cell_length_c [3.5330] _cel...

2.161

0.021

0.4724

0.0275

MP

Rb2PH3SeO8

data_[Rb4P2H6Se2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 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 [Pc] _cell_length_a [7....

4.099

0.0

0.6238

0.0

MP

BaVPO6

data_[Ba4V4P4O24] 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 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 [5.8331] _cell_length_b [10.142...

2.469

0.0

0.5027

0.0

MP

CoP2H10(NO4)2

data_[Co4P8H40N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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_name_H-M [P2_1/c] _cell_length_a ...

3.406

0.099

0.5786

0.0922

MP

Ba2NdMoO6

data_[Ba2Nd1Mo1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0590] _cell_length_b [6.0941...

1.095

0.24

0.3316

0.1781

MP

LaAlO3

data_[La4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4031] _cell_length_b [7.6193] _cell_length_c [5.4165] _cel...

3.712

0.0

0.5995

0.0

MP

Tl2Pt5S6

data_[Tl4Pt10S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0439] _cell_length_b [7.0925] _cell_length_c [12.5019] ...

0.972

0.0

0.3097

0.0

MP

La2Ni2O5

data_[La8Ni8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5248] _cell_length_b [7.8976] _cell_length_c [10.4361] _...

2.404

0.202

0.4966

0.1572

MP

Nd4GaSbS9

data_[Nd32Ga8Sb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [13.8561] _cell_length_b [14...

2.185

0.0

0.4749

0.0

MP

PtI2

data_[Pt4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0602] _cell_length_b [9.1339] _cell_length_c [7.1040] _cell_angle_alpha [90.0000] _cell_a...

1.233

0.0

0.3543

0.0

MP

LiCuSbO4

data_[Li4Cu4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8586] _cell_length_b [6.10...

0.504

0.041

0.2061

0.0465

MP

Sc2Te3

data_[Sc4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1008] _cell_length_b [5.8741] _cell_length_c [12.7202] _cell_angle_alpha [90.0000] _cell_...

0.013

0.036

0.013

0.042

MP

H9C3SeSN2Cl

data_[H18C6Se2S2N4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_na...

3.445

0.408

0.5814

0.2582

MP

W3(Se2S)2

data_[W3Se4S2] 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 [P3m1] _cell_length_a [3.2752] _cell_length_b [3.2752] _cell_length_c [30.2680] _cell_...

0.689

0.013

0.2518

0.0188

MP

YAlO3

data_[Y6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3136] _cell_length_b [5.3136] _cell_length_c [12.7683] _cell...

4.959

0.046

0.6711

0.0509

MP

LiCr(SiO3)2

data_[Li4Cr4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7476] _cell_length_b [8.72...

3.038

0.006

0.5512

0.0101

MP

CsNb(PO4)2

data_[Cs4Nb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9950] _cell_length_b [9.04...

3.303

0.015

0.5712

0.021

MP

LiAgF2

data_[Li2Ag2F4] 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/m] _cell_length_a [5.2403] _cell_length_b [3.0636] _cell_length_c [6.0928] _cell...

1.796

0.031

0.4317

0.0374

MP

LiVP4(H2O3)6

data_[Li4V4P16H48O72] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...

3.026

0.061

0.5503

0.0635

MP

LiMnF3

data_[Li2Mn2F6] 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 [Pmma] _cell_length_a [7.6730] _cell_length_b [3.2581] _cell_length_c [4.9166] _cell...

0.016

0.035

0.0153

0.0411

MP

H5CN3

data_[H80C16N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.5041] _cell_length_b [9.2082] _cell_length_c [16.8528] _cell...

4.428

0.009

0.6428

0.014

MP

Na5SrNbP4

data_[Na20Sr4Nb4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3448] _cell_length_b [16.20...

1.319

0.0

0.3676

0.0

MP

KBaNa2Ti3Fe(Si2O9)2

data_[K1Ba1Na2Ti3Fe1Si4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.600...

2.651

0.005

0.5192

0.0088

MP

SrC2

data_[Sr2C4] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_a...

1.692

0.062

0.4189

0.0643

MP

Ba2PIO4

data_[Ba8P4I4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 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 [9.5291] _cell_length_b [9.4138...

4.378

0.0

0.64

0.0

MP

Eu2Mg3H10

data_[Eu8Mg12H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3583] _cell_length_b [5.6445] _cell_length_c [7.3044] _c...

0.442

0.02

0.1889

0.0264

MP

BaZn2(BO3)2

data_[Ba4Zn8B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.9861] _cell_length_b [...

3.229

0.012

0.5658

0.0176

MP

ZrCdH10C6O17

data_[Zr4Cd4H40C24O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

3.387

0.045

0.5773

0.0501

MP

LuCuPbSe3

data_[Lu4Cu4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0371] _cell_length_b [...

1.087

0.002

0.3303

0.0042

MP

KNb5O13

data_[K4Nb20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7996] _cell_length_b [10.9567] _cell_length_c [17.0799] _ce...

2.417

0.004

0.4978

0.0073

MP

CsAl(SiO3)2

data_[Cs16Al16Si32O96] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [13.8991] _cell_length...

4.88

0.0

0.6671

0.0

MP

SrBr2

data_[Sr4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5263] _cell_length_b [4.8018] _cell_length_c [7.9059] _cell_angle_alpha [90.0000] _cell_...

4.47

0.001

0.6452

0.0024

MP

B3Pb10Br3O13

data_[B12Pb40Br12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [16.9781] _cell_length_b [9.11...

2.435

0.0

0.4995

0.0

MP

BeF2

data_[Be36F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.1721] _cell_length_b [13.1721] _cell_length_c [14.4820] _cell_angle_alpha [90.0000] _cel...

8.184

0.002

0.7983

0.0042

MP

Li3BiS3

data_[Li18Bi6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1318] _cell_length_b [7.1318] _cell_length_c [19.6940] _ce...

2.492

0.025

0.5048

0.0315

MP

Ba2YGaSe5

data_[Ba4Y2Ga2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4030] _cell_length_b [8.786...

1.662

0.002

0.4151

0.0042

MP

LiCrPO4

data_[Li4Cr4P4O16] 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 [Ama2] _cell_length_a [6.4518] _cell_length_b [9.4658...

2.979

0.091

0.5466

0.0864

MP

ErOF

data_[Er6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7893] _cell_length_b [3.7893] _cell_length_c [18.9946] _cell_...

5.179

0.0

0.682

0.0

MP

YWN3

data_[Y4W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4635] _cell_length_b [13.2525] _cell_length_c [6.0706] _cell_a...

1.126

0.022

0.3369

0.0285

MP

SrSc4Si5O17

data_[Sr2Sc8Si10O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3328] _cell_length_b [1...

4.382

0.003

0.6403

0.0058

MP

Mg2BBrN2

data_[Mg8B4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2068] _cell_length_b [6.6900]...

3.309

0.03

0.5716

0.0364

MP

K2UH4C5(NO6)2

data_[K8U4H16C20N8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...

0.468

0.22

0.1963

0.1673

MP

DyScO3

data_[Dy4Sc4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7478] _cell_length_b [7.9882] _cell_length_c [5.4537] _cel...

4.46

0.026

0.6446

0.0325

MP

Cd5Mo2(P2O7)4

data_[Cd20Mo8P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [C2/c] _cell_length_a [9.0247] _cell_length_b [10....

2.595

0.0

0.5142

0.0

MP

Na5CoO4

data_[Na40Co8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.0103] _cell_length_b [18.0131] _cell_length_c [10.4604] _...

1.461

0.0

0.3882

0.0

MP

Li8MnCr3O12

data_[Li8Mn1Cr3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9636] _cell_length_b [4.9784...

0.841

0.112

0.2844

0.1012

MP

Sr3SbN

data_[Sr3Sb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2160] _cell_length_b [5.2160] _cell_length_c [5.2160] _cel...

0.258

0.0

0.1301

0.0

MP

Dy4CdSe7

data_[Dy8Cd2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.3150] _cell_length_b [4.0005] _cell_length_c [12.1646] _c...

0.829

0.048

0.282

0.0526

MP

Cs2MnNiF6

data_[Cs12Mn6Ni6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.2934] _cell_length_b [6.29...

3.93

0.0

0.6134

0.0

MP

Li4Ti3V2Cr3O16

data_[Li8Ti6V4Cr6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

1.187

0.028

0.347

0.0345

MP

Er3Ga5O12

data_[Er24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.3518] _cell_length_b [12.3518] _cell_length_c [12.3518...

3.538

0.0

0.5878

0.0

MP

Sm2CdS4

data_[Sm8Cd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4129] _cell_length_b [8.4129] _cell_length_c [8.7693] _ce...

1.994

0.096

0.4545

0.09

MP

P6N6Cl10O

data_[P24N24Cl40O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.6753] _cell_length_b [9.5...

4.11

0.012

0.6244

0.0176

MP

AlSb3Pb4O13

data_[Al3Sb9Pb12O39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.5078] _cell_length_b [7.50...

1.336

0.005

0.3701

0.0088

MP

LiCuPO4

data_[Li4Cu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.7484] _cell_length_b [8.53...

0.298

0.096

0.1441

0.09

MP

Cs2AgSbCl6

data_[Cs8Ag4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8516] _cell_length_b [...

1.662

0.0

0.4151

0.0

MP

NbSeF9

data_[Nb12Se12F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.2917] _cell_length_b [13.2917] _cell_length_c [14.9020] ...

5.049

0.0

0.6756

0.0

MP

V2OF7

data_[V4O2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8748] _cell_length_b [8.0216] _cell_length_c [6.2295] _cell_angl...

2.455

0.071

0.5014

0.0714

MP

W5(O2F11)2

data_[W20O16F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [10.2260] _cell_length_b [10.2260] _cell_length_c [20.8962] _...

3.563

0.014

0.5895

0.0199

MP

NaCNO

data_[Na3C3N3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [R3m] _cell_length_a [3.6726] _cell_length_b [3.6726] _c...

4.432

0.0

0.6431

0.0

MP

ReTeSeCl4

data_[Re8Te8Se8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.1632] _cell_length_b [11...

2.307

0.0

0.4872

0.0

MP

LiMn2(CO4)2

data_[Li4Mn8C8O32] 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 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 [6.3874] _cell_length_b [9.30...

0.475

0.077

0.1982

0.076

MP

NaBH4

data_[Na2B2H8] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [4.3269] _cell_length_b [4.3269] _cell_length_c [5.8889] _cel...

6.407

0.0

0.7357

0.0

MP

Li2AlCoO4

data_[Li4Al2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 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 [9.7664] _cell_length_b [2.874...

0.743

0.034

0.2638

0.0402

MP

Cs2AgI3

data_[Cs8Ag4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.9717] _cell_length_b [5.0731] _cell_length_c [15.5724] _c...

2.837

0.0

0.535

0.0

MP

Li3Co(BO3)2

data_[Li6Co2B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0050] _cell_length_b [6.3162]...

1.189

0.063

0.3473

0.0651