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	Mn13Al4Si2(SbO14)2	data_[Mn26Al8Si4Sb4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_lengt...	1.047	0.0	0.3233	0.0
MP	K2LiGaF6	data_[K8Li4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1084] _cell_length_b [8.108...	6.127	0.0	0.7244	0.0
MP	CsLu7Se11	data_[Cs8Lu56Se88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.0033] _cell_length_b [13.9715] _cell_length_c [19.6532...	1.51	0.0	0.395	0.0
MP	Ru4C14O13	data_[Ru8C28O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.3500] _cell_length_b [9.4604] _cell_length_c [14.0610] _cell...	1.962	0.251	0.4509	0.1839
MP	Mn2PC11SO8F9	data_[Mn8P4C44S4O32F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_na...	3.133	0.605	0.5586	0.3346
MP	BaZrO3	data_[Ba1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2557] _cell_length_b [4.2557] _cell_length_c [4.2557] _cel...	3.038	0.0	0.5512	0.0
MP	Na2Sn4O9	data_[Na4Sn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [5.5037] _cell_length_b [5.5037] _cell_length_c [14.7461] _c...	1.481	0.049	0.391	0.0535
MP	NdV2IO9	data_[Nd4V8I4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.1046] _cell_length_b [14.6972]...	2.512	0.0	0.5067	0.0
MP	LaTiNO2	data_[La2Ti2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6413] _cell_length_b [3.8806]...	0.756	0.076	0.2666	0.0752
MP	NaAlH4	data_[Na4Al4H16] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5392] _cell_length_b [13.9283] _cell_length_c [5.0874] _...	1.872	0.022	0.4406	0.0285
MP	Li3Cu3(PO4)2	data_[Li3Cu3P2O8] 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 [P1] _cell_length_a [5.0989] _cell_length_b [5.4889] _...	0.801	0.096	0.2762	0.09
MP	Sr(GdS2)2	data_[Sr4Gd8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5954] _cell_length_b [8.5954] _cell_length_c [8.5497] _ce...	1.338	0.024	0.3704	0.0305
MP	Ca2Mn2O5	data_[Ca4Mn4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4802] _cell_length_b [10.3772] _cell_length_c [3.8336] _ce...	0.182	0.062	0.1009	0.0643
MP	V2CdO6	data_[V4Cd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5709] _cell_length_b [3.6138] _cell_length_c [7.0848] _cell_...	2.261	0.0	0.4826	0.0
MP	Ba9(LaS6)2	data_[Ba18La4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8019] _cell_length_b [13.5130] _cell_length_c [14.8165] _...	2.379	0.034	0.4942	0.0402
MP	Li2VOF3	data_[Li8V4O4F12] 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 [P4_1] _cell_length_a [6.0209] _cell_length_b [6.0209] ...	2.369	0.049	0.4932	0.0535
MP	LiFe4(BO3)4	data_[Li1Fe4B4O12] 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 [5.2304] _cell_length_b [5.2721] ...	1.779	0.074	0.4296	0.0737
MP	S3N3ClO2	data_[S24N24Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 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 [C2/c] _cell_length_a [18.1759] _cell_length_b [7.007...	2.318	0.268	0.4882	0.1928
MP	LiVP2O7	data_[Li4V4P8O28] 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 [Cc] _cell_length_a [6.5359] _cell_length_b [8.4045] _c...	2.137	0.038	0.4699	0.0438
MP	Zr3Sc4O12	data_[Zr6Sc8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2168] _cell_length_b [6.2414] _cell_length_c [12.4569] _cell...	3.954	0.024	0.6149	0.0305
MP	Li3Cr2(PO4)3	data_[Li12Cr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1227] _cell_length_b [5.31...	1.899	0.044	0.4438	0.0492
MP	Ba3La2C5O15F2	data_[Ba12La8C20O60F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 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 [C2/m] _cell_length_a...	3.906	0.0	0.6119	0.0
MP	Cd7P10	data_[Cd56P80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [23.3017] _cell_length_b [27.9171] _cell_length_c [4.6913] _cell_angle_alpha [90.0000] _cell...	1.08	0.021	0.329	0.0275
MP	Ca2TiMnO6	data_[Ca4Ti2Mn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3699] _cell_length_b [5....	1.947	0.005	0.4492	0.0088
MP	Sc2(TeO3)3	data_[Sc8Te12O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3201] _cell_length_b [24.7681] _cell_length_c [7.4507] ...	3.406	0.001	0.5786	0.0024
MP	Ga2Ge3N4	data_[Ga8Ge12N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5521] _cell_length_b [8.0605] _cell_length_c [6.7354] _ce...	0.03	0.349	0.0252	0.232
MP	CePS4	data_[Ce16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.1065] _cell_length_b [11.1065] _cell_length_c [19.392...	0.224	0.0	0.1175	0.0
MP	Ca5Ta4O15	data_[Ca5Ta4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6327] _cell_length_b [5.6327] _cell_length_c [11.5021] _c...	2.974	0.08	0.5462	0.0783
MP	SiO2	data_[Si32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [15.2925] _cell_length_b [15.2925] _cell_length_c [15.2925] _cell_angle_alpha [90.0000] _ce...	6.221	0.14	0.7283	0.1198
MP	Li2Ti2AsPO10	data_[Li4Ti4As2P2O20] 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 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...	3.139	0.003	0.559	0.0058
MP	Cs3BiI6	data_[Cs12Bi4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.4313] _cell_length_b [13.4313] _cell_length_c [13.4313]...	2.832	0.065	0.5346	0.0667
MP	Be2NiH20N2(O3F4)2	data_[Be4Ni2H40N4O12F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	4.984	0.0	0.6723	0.0
MP	K2Mn5Si12O31	data_[K4Mn10Si24O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P-62c] _cell_length_a [10.5755] _cell_length_b [10...	0.568	0.08	0.2228	0.0783
MP	H8S5N2	data_[H32S20N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4586] _cell_length_b [16.5996] _cell_length_c [9.5081] _cel...	2.195	0.0	0.4759	0.0
MP	SrCaS2	data_[Sr1Ca1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1741] _cell_length_b [4.1741] _cell_length_c [5.9009] _ce...	2.423	0.029	0.4984	0.0354
MP	Ba3Al2Cu2F16	data_[Ba6Al4Cu4F32] 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 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.4952] _cell_length_b [5.39...	0.594	0.002	0.2293	0.0042
MP	MgV3O8	data_[Mg8V24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5468] _cell_length_b [8.6917] _cell_length_c [13.9558] _ce...	1.824	0.013	0.435	0.0188
MP	K2Na6Zn4Si14O45	data_[K4Na12Zn8Si28O90] 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 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.293	0.438	0.1424	0.2708
MP	Li2FeSiO4	data_[Li8Fe4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7622] _cell_length_b [6.3...	3.384	0.0	0.577	0.0
MP	KNa22C2S9ClO42	data_[K2Na44C4S18Cl2O84] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	4.353	0.0	0.6386	0.0
MP	SrGe2(BO4)2	data_[Sr4Ge8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3626] _cell_length_b [8.2015...	3.813	0.012	0.606	0.0176
MP	Cs2Mn(TeS3)2	data_[Cs4Mn2Te4S12] 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 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.0308] _cell_length_b [7.0...	0.687	0.073	0.2513	0.0729
MP	CoH9C3N7O2	data_[Co4H36C12N28O8] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	1.734	0.274	0.4241	0.1958
MP	CaAl4Si2O11	data_[Ca4Al16Si8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.4797] _cell_length_b [9.486...	5.105	0.099	0.6783	0.0922
MP	K2HfF6	data_[K4Hf2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [6.5756] _cell_length_b [6.5756] _cell_length_c [8.8413] _cel...	6.764	0.068	0.7495	0.069
MP	K2MgP2WO10	data_[K8Mg4P8W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.29...	3.457	0.0	0.5822	0.0
MP	V4S9Br4	data_[V8S18Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [11.0025] _cell_length_b [11.0025] _cell_length_c [7.3344] _c...	0.691	0.0	0.2522	0.0
MP	Rb2NaFeF6	data_[Rb8Na4Fe4F24] 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 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6153] _cell_length_b [8.6...	4.119	0.0	0.625	0.0
MP	K2P2Pd	data_[K8P8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3997] _cell_length_b [14.2751] _cell_length_c [5.9754] _cell_...	1.079	0.0	0.3289	0.0
MP	Tl2Cu(CO3)2	data_[Tl8Cu4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 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 [7.7021] _cell_length_b [9.97...	0.168	0.0	0.0951	0.0
MP	SiO2	data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [4.3181] _cell_length_b [4.2807] _cell_length_c [8.0033] _cell_angle_alpha [90.0000] _cell_angle...	2.748	0.429	0.5275	0.2671
MP	MnTl2GeTe4	data_[Mn2Tl4Ge2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6174] _cell_length_b [8....	0.192	0.005	0.105	0.0088
MP	CuAsPbO4	data_[Cu2As2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 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 [4.9405] _cell_length_b [5.9394...	1.817	0.0	0.4342	0.0
MP	BaCaSiO4	data_[Ba8Ca8Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.3827] _cell_length_b [1...	4.367	0.07	0.6394	0.0706
MP	TlGeF3	data_[Tl2Ge2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8720] _cell_length_b [6.0575] _cell_length_c [7.5374] _ce...	3.359	0.055	0.5753	0.0585
MP	Li(BH)6	data_[Li8B48H48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3] _cell_length_a [10.1327] _cell_length_b [10.1327] _cell_length_c [10.1327] _c...	5.496	0.048	0.6969	0.0526
MP	FeN2F5	data_[Fe8N16F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.0822] _cell_length_b [15.6108] _cell_length_c [9.2204] _cel...	0.005	0.946	0.0061	0.4398
MP	NaLaMg30O32	data_[Na1La1Mg30O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6375] _cell_length_b [8...	4.145	0.053	0.6265	0.0569
MP	KTiO2F	data_[K1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P4/mmm] _cell_length_a [3.8755] _cell_length_b [3.8755]...	0.89	0.148	0.2941	0.1249
MP	Sr2SnSe5	data_[Sr16Sn8Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [12.2546] _cell_length_b [16.7845] _cell_length_c [8.7...	1.244	0.0	0.3561	0.0
MP	LaSbSe3	data_[La4Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2555] _cell_length_b [4.1181] _cell_length_c [11.1840] ...	0.976	0.033	0.3105	0.0392
MP	Ba5P3ClO12	data_[Ba10P6Cl2O24] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.4392] _cell_length_b [10...	5.044	0.0	0.6753	0.0
MP	Ca2Y2Si4CO16	data_[Ca8Y8Si16C4O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a ...	0.159	0.102	0.0913	0.0943
MP	Ba4Pr4Fe4Cu4O21	data_[Ba8Pr8Fe8Cu8O42] 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 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_leng...	0.072	0.025	0.05	0.0315
MP	NaYF4	data_[Na3Y3F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [6.0712] _cell_length_b [6.0712] _cell_length_c [7.1052] _cell_a...	7.375	0.012	0.7716	0.0176
MP	SmMg2Cr3S8	data_[Sm3Mg6Cr9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3632] _cell_length_b [7.36...	0.726	0.075	0.2601	0.0745
MP	Li3Sn2P5O16	data_[Li6Sn4P10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2597] _cell_length_b [7.523...	4.092	0.037	0.6233	0.0429
MP	Bi2O3	data_[Bi12O18] 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 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.1538] _cell_length_b [8.1538] _cell_length_c [10.3376] _cell_angle_alpha [90.0000] _cell_a...	2.426	0.102	0.4986	0.0943
MP	GdAl3(PbO4)2	data_[Gd4Al12Pb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [9.5783] _cell_length_b [9....	3.052	0.004	0.5523	0.0073
MP	Si3N4	data_[Si24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7874] _cell_length_b [7.7874] _cell_length_c [7.7874] _cell_angle_alpha [90.0000] _cell_...	3.333	0.147	0.5734	0.1243
MP	Li5Sm3(SbO6)2	data_[Li20Sm12Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.0297] _cell_length_b [11....	3.453	0.025	0.5819	0.0315
MP	RbLiS	data_[Rb2Li2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4351] _cell_length_b [4.4351] _cell_length_c [7.3686] _ce...	2.745	0.0	0.5273	0.0
MP	Li2U3P2O15	data_[Li8U12P8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.2145] _cell_length_b [7.2...	2.257	0.0	0.4822	0.0
MP	Tb3BWO9	data_[Tb6B2W2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [8.5977] _cell_length_b [8.5977] ...	3.801	0.0	0.6053	0.0
MP	Tm4Mo4O11	data_[Tm16Mo16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.6934] _cell_length_b [15.8727] _cell_length_c [5.6853] ...	0.415	0.203	0.1811	0.1577
MP	NaHo4Ge2O11	data_[Na4Ho16Ge8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7844] _cell_length_b [21....	0.663	0.054	0.2458	0.0577
MP	Li4Mn3V2Cr3O16	data_[Li4Mn3V2Cr3O16] 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 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 [P1] _cell_length_a [...	0.671	0.152	0.2477	0.1274
MP	K2Na3SiP3	data_[K8Na12Si4P12] 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 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6637] _cell_length_b [4.80...	0.89	0.0	0.2941	0.0
MP	Na3U2O10F7	data_[Na3U2O10F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1830] _cell_length_b [7.8207] _...	0.321	0.062	0.1518	0.0643
MP	LiFeAsCO7	data_[Li2Fe2As2C2O14] 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 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	0.048	0.069	0.0365	0.0698
MP	FePO4	data_[Fe6P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P31c] _cell_length_a [7.5015] _cell_length_b [7.5015] _cell_length_c [9.3817] _cell_...	1.242	0.165	0.3557	0.1354
MP	SnTe2Pb	data_[Sn1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5847] _cell_length_b [4.5847] _cell_length_c [6.5060] _...	0.116	0.009	0.0721	0.014
MP	BAsO4	data_[B2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.5857] _cell_length_b [4.5857] _cell_length_c [6.8785] _cell_an...	4.261	0.0	0.6333	0.0
MP	YMg14CoO16	data_[Y1Mg14Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6571] _cell_length_b [8.6...	0.314	0.103	0.1495	0.095
MP	SnH16Se3N7	data_[Sn2H32Se6N14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7242] _cell_length_b [9.7008...	1.717	0.093	0.422	0.0879
MP	LaNbTeO6	data_[La4Nb4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [P-1] _cell_length_a [6.8645] _cell_length_b [7.501...	3.298	0.0	0.5708	0.0
MP	SrH10Pb2Br6O5	data_[Sr4H40Pb8Br24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 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 [C2/c] _cell_length...	3.58	0.011	0.5907	0.0164
MP	NaLi5Fe2P2(CO7)2	data_[Na2Li10Fe4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	3.657	0.038	0.5958	0.0438
MP	Li4TiS4	data_[Li32Ti8S32] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [11.0271] _cell_length_b [11.0271] _cell_length_c [11.0271]...	2.415	0.069	0.4976	0.0698
MP	MgTi2Pb4WO12	data_[Mg2Ti4Pb8W2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length...	1.932	0.03	0.4475	0.0364
MP	Li5CrO4	data_[Li40Cr8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.1265] _cell_length_b [9.1798] _cell_length_c [9.4668] _ce...	1.584	0.102	0.405	0.0943
MP	S	data_[S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.3249] _cell_length_b [14.7731] _cell_length_c [25.4695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_ang...	2.712	0.0	0.5245	0.0
MP	CsVOF3	data_[Cs4V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.2464] _cell_length_b [12.0176]...	2.706	0.026	0.5239	0.0325
MP	CuH12(NO6)2	data_[Cu2H24N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8987] _cell_length_b [7.6592] ...	0.237	0.02	0.1224	0.0264
MP	TcP2H18(C3Br)2	data_[Tc8P16H144C48Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length...	1.118	0.024	0.3355	0.0305
MP	NaLi5Fe2P2(CO7)2	data_[Na2Li10Fe4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	1.799	0.04	0.432	0.0456
MP	ZnH12(SO6)2	data_[Zn1H12S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [6.5409] _cell_length_b [6.7488] ...	5.024	0.028	0.6743	0.0345
MP	BaCa2I6	data_[Ba2Ca4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4850] _cell_length_b [8.0711] _cell_length_c [15.6553] _...	3.636	0.097	0.5944	0.0907
MP	BaAlF5	data_[Ba8Al8F40] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2488] _cell_length_b [19.8504] _cell_length_c [9.1262] _...	7.074	0.005	0.761	0.0088
MP	LiCr2(PO4)3	data_[Li4Cr8P12O48] 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 [P2/c] _cell_length_a [8.5240] _cell_length_b [8.545...	0.002	0.034	0.0029	0.0402

MP

Mn13Al4Si2(SbO14)2

data_[Mn26Al8Si4Sb4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_lengt...

1.047

0.0

0.3233

0.0

MP

K2LiGaF6

data_[K8Li4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1084] _cell_length_b [8.108...

6.127

0.0

0.7244

0.0

MP

CsLu7Se11

data_[Cs8Lu56Se88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.0033] _cell_length_b [13.9715] _cell_length_c [19.6532...

1.51

0.0

0.395

0.0

MP

Ru4C14O13

data_[Ru8C28O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.3500] _cell_length_b [9.4604] _cell_length_c [14.0610] _cell...

1.962

0.251

0.4509

0.1839

MP

Mn2PC11SO8F9

data_[Mn8P4C44S4O32F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_na...

3.133

0.605

0.5586

0.3346

MP

BaZrO3

data_[Ba1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2557] _cell_length_b [4.2557] _cell_length_c [4.2557] _cel...

3.038

0.0

0.5512

0.0

MP

Na2Sn4O9

data_[Na4Sn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [5.5037] _cell_length_b [5.5037] _cell_length_c [14.7461] _c...

1.481

0.049

0.391

0.0535

MP

NdV2IO9

data_[Nd4V8I4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.1046] _cell_length_b [14.6972]...

2.512

0.0

0.5067

0.0

MP

LaTiNO2

data_[La2Ti2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6413] _cell_length_b [3.8806]...

0.756

0.076

0.2666

0.0752

MP

NaAlH4

data_[Na4Al4H16] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5392] _cell_length_b [13.9283] _cell_length_c [5.0874] _...

1.872

0.022

0.4406

0.0285

MP

Li3Cu3(PO4)2

data_[Li3Cu3P2O8] 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 [P1] _cell_length_a [5.0989] _cell_length_b [5.4889] _...

0.801

0.096

0.2762

0.09

MP

Sr(GdS2)2

data_[Sr4Gd8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5954] _cell_length_b [8.5954] _cell_length_c [8.5497] _ce...

1.338

0.024

0.3704

0.0305

MP

Ca2Mn2O5

data_[Ca4Mn4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4802] _cell_length_b [10.3772] _cell_length_c [3.8336] _ce...

0.182

0.062

0.1009

0.0643

MP

V2CdO6

data_[V4Cd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5709] _cell_length_b [3.6138] _cell_length_c [7.0848] _cell_...

2.261

0.0

0.4826

0.0

MP

Ba9(LaS6)2

data_[Ba18La4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8019] _cell_length_b [13.5130] _cell_length_c [14.8165] _...

2.379

0.034

0.4942

0.0402

MP

Li2VOF3

data_[Li8V4O4F12] 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 [P4_1] _cell_length_a [6.0209] _cell_length_b [6.0209] ...

2.369

0.049

0.4932

0.0535

MP

LiFe4(BO3)4

data_[Li1Fe4B4O12] 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 [5.2304] _cell_length_b [5.2721] ...

1.779

0.074

0.4296

0.0737

MP

S3N3ClO2

data_[S24N24Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 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 [C2/c] _cell_length_a [18.1759] _cell_length_b [7.007...

2.318

0.268

0.4882

0.1928

MP

LiVP2O7

data_[Li4V4P8O28] 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 [Cc] _cell_length_a [6.5359] _cell_length_b [8.4045] _c...

2.137

0.038

0.4699

0.0438

MP

Zr3Sc4O12

data_[Zr6Sc8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2168] _cell_length_b [6.2414] _cell_length_c [12.4569] _cell...

3.954

0.024

0.6149

0.0305

MP

Li3Cr2(PO4)3

data_[Li12Cr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1227] _cell_length_b [5.31...

1.899

0.044

0.4438

0.0492

MP

Ba3La2C5O15F2

data_[Ba12La8C20O60F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 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 [C2/m] _cell_length_a...

3.906

0.0

0.6119

0.0

MP

Cd7P10

data_[Cd56P80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [23.3017] _cell_length_b [27.9171] _cell_length_c [4.6913] _cell_angle_alpha [90.0000] _cell...

1.08

0.021

0.329

0.0275

MP

Ca2TiMnO6

data_[Ca4Ti2Mn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3699] _cell_length_b [5....

1.947

0.005

0.4492

0.0088

MP

Sc2(TeO3)3

data_[Sc8Te12O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3201] _cell_length_b [24.7681] _cell_length_c [7.4507] ...

3.406

0.001

0.5786

0.0024

MP

Ga2Ge3N4

data_[Ga8Ge12N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5521] _cell_length_b [8.0605] _cell_length_c [6.7354] _ce...

0.03

0.349

0.0252

0.232

MP

CePS4

data_[Ce16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.1065] _cell_length_b [11.1065] _cell_length_c [19.392...

0.224

0.0

0.1175

0.0

MP

Ca5Ta4O15

data_[Ca5Ta4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6327] _cell_length_b [5.6327] _cell_length_c [11.5021] _c...

2.974

0.08

0.5462

0.0783

MP

SiO2

data_[Si32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [15.2925] _cell_length_b [15.2925] _cell_length_c [15.2925] _cell_angle_alpha [90.0000] _ce...

6.221

0.14

0.7283

0.1198

MP

Li2Ti2AsPO10

data_[Li4Ti4As2P2O20] 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 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...

3.139

0.003

0.559

0.0058

MP

Cs3BiI6

data_[Cs12Bi4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.4313] _cell_length_b [13.4313] _cell_length_c [13.4313]...

2.832

0.065

0.5346

0.0667

MP

Be2NiH20N2(O3F4)2

data_[Be4Ni2H40N4O12F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

4.984

0.0

0.6723

0.0

MP

K2Mn5Si12O31

data_[K4Mn10Si24O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P-62c] _cell_length_a [10.5755] _cell_length_b [10...

0.568

0.08

0.2228

0.0783

MP

H8S5N2

data_[H32S20N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4586] _cell_length_b [16.5996] _cell_length_c [9.5081] _cel...

2.195

0.0

0.4759

0.0

MP

SrCaS2

data_[Sr1Ca1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1741] _cell_length_b [4.1741] _cell_length_c [5.9009] _ce...

2.423

0.029

0.4984

0.0354

MP

Ba3Al2Cu2F16

data_[Ba6Al4Cu4F32] 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 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.4952] _cell_length_b [5.39...

0.594

0.002

0.2293

0.0042

MP

MgV3O8

data_[Mg8V24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5468] _cell_length_b [8.6917] _cell_length_c [13.9558] _ce...

1.824

0.013

0.435

0.0188

MP

K2Na6Zn4Si14O45

data_[K4Na12Zn8Si28O90] 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 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.293

0.438

0.1424

0.2708

MP

Li2FeSiO4

data_[Li8Fe4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7622] _cell_length_b [6.3...

3.384

0.0

0.577

0.0

MP

KNa22C2S9ClO42

data_[K2Na44C4S18Cl2O84] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

4.353

0.0

0.6386

0.0

MP

SrGe2(BO4)2

data_[Sr4Ge8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3626] _cell_length_b [8.2015...

3.813

0.012

0.606

0.0176

MP

Cs2Mn(TeS3)2

data_[Cs4Mn2Te4S12] 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 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.0308] _cell_length_b [7.0...

0.687

0.073

0.2513

0.0729

MP

CoH9C3N7O2

data_[Co4H36C12N28O8] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

1.734

0.274

0.4241

0.1958

MP

CaAl4Si2O11

data_[Ca4Al16Si8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.4797] _cell_length_b [9.486...

5.105

0.099

0.6783

0.0922

MP

K2HfF6

data_[K4Hf2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [6.5756] _cell_length_b [6.5756] _cell_length_c [8.8413] _cel...

6.764

0.068

0.7495

0.069

MP

K2MgP2WO10

data_[K8Mg4P8W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.29...

3.457

0.0

0.5822

0.0

MP

V4S9Br4

data_[V8S18Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [11.0025] _cell_length_b [11.0025] _cell_length_c [7.3344] _c...

0.691

0.0

0.2522

0.0

MP

Rb2NaFeF6

data_[Rb8Na4Fe4F24] 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 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6153] _cell_length_b [8.6...

4.119

0.0

0.625

0.0

MP

K2P2Pd

data_[K8P8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3997] _cell_length_b [14.2751] _cell_length_c [5.9754] _cell_...

1.079

0.0

0.3289

0.0

MP

Tl2Cu(CO3)2

data_[Tl8Cu4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 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 [7.7021] _cell_length_b [9.97...

0.168

0.0

0.0951

0.0

MP

SiO2

data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [4.3181] _cell_length_b [4.2807] _cell_length_c [8.0033] _cell_angle_alpha [90.0000] _cell_angle...

2.748

0.429

0.5275

0.2671

MP

MnTl2GeTe4

data_[Mn2Tl4Ge2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6174] _cell_length_b [8....

0.192

0.005

0.105

0.0088

MP

CuAsPbO4

data_[Cu2As2Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 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 [4.9405] _cell_length_b [5.9394...

1.817

0.0

0.4342

0.0

MP

BaCaSiO4

data_[Ba8Ca8Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.3827] _cell_length_b [1...

4.367

0.07

0.6394

0.0706

MP

TlGeF3

data_[Tl2Ge2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8720] _cell_length_b [6.0575] _cell_length_c [7.5374] _ce...

3.359

0.055

0.5753

0.0585

MP

Li(BH)6

data_[Li8B48H48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3] _cell_length_a [10.1327] _cell_length_b [10.1327] _cell_length_c [10.1327] _c...

5.496

0.048

0.6969

0.0526

MP

FeN2F5

data_[Fe8N16F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.0822] _cell_length_b [15.6108] _cell_length_c [9.2204] _cel...

0.005

0.946

0.0061

0.4398

MP

NaLaMg30O32

data_[Na1La1Mg30O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6375] _cell_length_b [8...

4.145

0.053

0.6265

0.0569

MP

KTiO2F

data_[K1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P4/mmm] _cell_length_a [3.8755] _cell_length_b [3.8755]...

0.89

0.148

0.2941

0.1249

MP

Sr2SnSe5

data_[Sr16Sn8Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [12.2546] _cell_length_b [16.7845] _cell_length_c [8.7...

1.244

0.0

0.3561

0.0

MP

LaSbSe3

data_[La4Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2555] _cell_length_b [4.1181] _cell_length_c [11.1840] ...

0.976

0.033

0.3105

0.0392

MP

Ba5P3ClO12

data_[Ba10P6Cl2O24] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [10.4392] _cell_length_b [10...

5.044

0.0

0.6753

0.0

MP

Ca2Y2Si4CO16

data_[Ca8Y8Si16C4O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a ...

0.159

0.102

0.0913

0.0943

MP

Ba4Pr4Fe4Cu4O21

data_[Ba8Pr8Fe8Cu8O42] 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 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_leng...

0.072

0.025

0.05

0.0315

MP

NaYF4

data_[Na3Y3F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [6.0712] _cell_length_b [6.0712] _cell_length_c [7.1052] _cell_a...

7.375

0.012

0.7716

0.0176

MP

SmMg2Cr3S8

data_[Sm3Mg6Cr9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3632] _cell_length_b [7.36...

0.726

0.075

0.2601

0.0745

MP

Li3Sn2P5O16

data_[Li6Sn4P10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2597] _cell_length_b [7.523...

4.092

0.037

0.6233

0.0429

MP

Bi2O3

data_[Bi12O18] 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 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.1538] _cell_length_b [8.1538] _cell_length_c [10.3376] _cell_angle_alpha [90.0000] _cell_a...

2.426

0.102

0.4986

0.0943

MP

GdAl3(PbO4)2

data_[Gd4Al12Pb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [9.5783] _cell_length_b [9....

3.052

0.004

0.5523

0.0073

MP

Si3N4

data_[Si24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7874] _cell_length_b [7.7874] _cell_length_c [7.7874] _cell_angle_alpha [90.0000] _cell_...

3.333

0.147

0.5734

0.1243

MP

Li5Sm3(SbO6)2

data_[Li20Sm12Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.0297] _cell_length_b [11....

3.453

0.025

0.5819

0.0315

MP

RbLiS

data_[Rb2Li2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4351] _cell_length_b [4.4351] _cell_length_c [7.3686] _ce...

2.745

0.0

0.5273

0.0

MP

Li2U3P2O15

data_[Li8U12P8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.2145] _cell_length_b [7.2...

2.257

0.0

0.4822

0.0

MP

Tb3BWO9

data_[Tb6B2W2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [8.5977] _cell_length_b [8.5977] ...

3.801

0.0

0.6053

0.0

MP

Tm4Mo4O11

data_[Tm16Mo16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.6934] _cell_length_b [15.8727] _cell_length_c [5.6853] ...

0.415

0.203

0.1811

0.1577

MP

NaHo4Ge2O11

data_[Na4Ho16Ge8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7844] _cell_length_b [21....

0.663

0.054

0.2458

0.0577

MP

Li4Mn3V2Cr3O16

data_[Li4Mn3V2Cr3O16] 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 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 [P1] _cell_length_a [...

0.671

0.152

0.2477

0.1274

MP

K2Na3SiP3

data_[K8Na12Si4P12] 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 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6637] _cell_length_b [4.80...

0.89

0.0

0.2941

0.0

MP

Na3U2O10F7

data_[Na3U2O10F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1830] _cell_length_b [7.8207] _...

0.321

0.062

0.1518

0.0643

MP

LiFeAsCO7

data_[Li2Fe2As2C2O14] 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 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

0.048

0.069

0.0365

0.0698

MP

FePO4

data_[Fe6P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P31c] _cell_length_a [7.5015] _cell_length_b [7.5015] _cell_length_c [9.3817] _cell_...

1.242

0.165

0.3557

0.1354

MP

SnTe2Pb

data_[Sn1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5847] _cell_length_b [4.5847] _cell_length_c [6.5060] _...

0.116

0.009

0.0721

0.014

MP

BAsO4

data_[B2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.5857] _cell_length_b [4.5857] _cell_length_c [6.8785] _cell_an...

4.261

0.0

0.6333

0.0

MP

YMg14CoO16

data_[Y1Mg14Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6571] _cell_length_b [8.6...

0.314

0.103

0.1495

0.095

MP

SnH16Se3N7

data_[Sn2H32Se6N14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7242] _cell_length_b [9.7008...

1.717

0.093

0.422

0.0879

MP

LaNbTeO6

data_[La4Nb4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [P-1] _cell_length_a [6.8645] _cell_length_b [7.501...

3.298

0.0

0.5708

0.0

MP

SrH10Pb2Br6O5

data_[Sr4H40Pb8Br24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 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 [C2/c] _cell_length...

3.58

0.011

0.5907

0.0164

MP

NaLi5Fe2P2(CO7)2

data_[Na2Li10Fe4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

3.657

0.038

0.5958

0.0438

MP

Li4TiS4

data_[Li32Ti8S32] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [11.0271] _cell_length_b [11.0271] _cell_length_c [11.0271]...

2.415

0.069

0.4976

0.0698

MP

MgTi2Pb4WO12

data_[Mg2Ti4Pb8W2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length...

1.932

0.03

0.4475

0.0364

MP

Li5CrO4

data_[Li40Cr8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.1265] _cell_length_b [9.1798] _cell_length_c [9.4668] _ce...

1.584

0.102

0.405

0.0943

MP

S

data_[S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.3249] _cell_length_b [14.7731] _cell_length_c [25.4695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_ang...

2.712

0.0

0.5245

0.0

MP

CsVOF3

data_[Cs4V4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.2464] _cell_length_b [12.0176]...

2.706

0.026

0.5239

0.0325

MP

CuH12(NO6)2

data_[Cu2H24N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8987] _cell_length_b [7.6592] ...

0.237

0.02

0.1224

0.0264

MP

TcP2H18(C3Br)2

data_[Tc8P16H144C48Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length...

1.118

0.024

0.3355

0.0305

MP

NaLi5Fe2P2(CO7)2

data_[Na2Li10Fe4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

1.799

0.04

0.432

0.0456

MP

ZnH12(SO6)2

data_[Zn1H12S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [6.5409] _cell_length_b [6.7488] ...

5.024

0.028

0.6743

0.0345

MP

BaCa2I6

data_[Ba2Ca4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4850] _cell_length_b [8.0711] _cell_length_c [15.6553] _...

3.636

0.097

0.5944

0.0907

MP

BaAlF5

data_[Ba8Al8F40] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2488] _cell_length_b [19.8504] _cell_length_c [9.1262] _...

7.074

0.005

0.761

0.0088

MP

LiCr2(PO4)3

data_[Li4Cr8P12O48] 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 [P2/c] _cell_length_a [8.5240] _cell_length_b [8.545...

0.002

0.034

0.0029

0.0402