c-bone/mpdb-2prop_clean · Datasets at AI快站

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	PbWO4	data_[Pb4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_1/a] _cell_length_a [5.5680] _cell_length_b [5.5680] _cell_length_c [12.2506] _ce...	3.563	0.051	0.5895	0.0552
MP	Ba4SrRe3ClO15	data_[Ba8Sr2Re6Cl2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31m] _cell_length...	2.459	0.002	0.5018	0.0042
MP	Li4Mn3Cu2Sn3O16	data_[Li8Mn6Cu4Sn6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.104	0.109	0.0663	0.0992
MP	BaV13O18	data_[Ba1V13O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3829] _cell_length_b [7.9060] _cell_length_c [8.0107] _cell_a...	0.346	0.043	0.1599	0.0483
MP	TmH3(CO2)3	data_[Tm3H9C9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 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 [R3m] _cell_length_a [10.3687] _cell_length_b [10.3687]...	3.928	0.097	0.6133	0.0907
MP	Li10Ti2Fe3Co3O16	data_[Li10Ti2Fe3Co3O16] 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 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	1.503	0.097	0.3941	0.0907
MP	Ba3LaCl9	data_[Ba12La4Cl36] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7037] _cell_length_b [7.1830] _cell_length_c [29.9389] _c...	3.799	0.019	0.6051	0.0254
MP	Li3V3P8O29	data_[Li12V12P32O116] 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 [16.9374] _cell_length_b [9.756...	1.128	0.06	0.3372	0.0626
MP	Li3MnV2O6	data_[Li6Mn2V4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4913] _cell_length_b [2.937...	0.358	0.052	0.1637	0.056
MP	LiMn2(BO3)2	data_[Li3Mn6B6O18] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3062] _cell_length_b [6.0736] ...	0.087	0.086	0.0579	0.0827
MP	Rb2TaCuS4	data_[Rb16Ta8Cu8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.6126] _cell_length_b [13....	2.34	0.0	0.4904	0.0
MP	Sb2H5C3SCl6O5F3	data_[Sb4H10C6S2Cl12O10F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0...	2.696	0.288	0.5231	0.2029
MP	Fe(HO)2	data_[Fe2H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.7392] _cell_length_b [3.3017] _cell_length_c [4.6482] _cell_ang...	2.278	0.014	0.4843	0.0199
MP	NaClO4	data_[Na2Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.0829] _cell_length_b [5.0829] _cell_length_c [6.5765] _cel...	5.304	0.004	0.6879	0.0073
MP	Li4Sn(PO3)6	data_[Li16Sn4P24O72] 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 [C2/c] _cell_length_a [12.4225] _cell_length_b [8.1...	4.259	0.053	0.6332	0.0569
MP	Li2In2SiS6	data_[Li8In8Si4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.2428] _cell_length_b [7.128...	2.428	0.004	0.4988	0.0073
MP	Na2Zn11(MoO4)12	data_[Na2Zn11Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.8455] _cell_length_b [11.0...	3.315	0.008	0.5721	0.0128
MP	AlN	data_[Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4014] _cell_length_b [4.4014] _cell_length_c [4.4014] _cell_angle_alpha [90.0000] _cell_an...	3.306	0.021	0.5714	0.0275
MP	ThSeO	data_[Th2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0412] _cell_length_b [4.0412] _cell_length_c [7.1061] _ce...	0.769	0.0	0.2694	0.0
MP	Rb2NdBr5	data_[Rb8Nd4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1398] _cell_length_b [9.3760] _cell_length_c [8.7973] _...	4.029	0.0	0.6195	0.0
MP	AlPO4	data_[Al16P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [19.6440] _cell_length_b [8.6882] _cell_length_c [9.9557] _...	5.634	0.019	0.7032	0.0254
MP	VBrO	data_[V2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4729] _cell_length_b [3.8538] _cell_length_c [9.0500] _cell_a...	1.491	0.0	0.3924	0.0
MP	Li3MnBPO7	data_[Li6Mn2B2P2O14] 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 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	1.258	0.081	0.3582	0.079
MP	Sm2Ge(BO4)2	data_[Sm8Ge4B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [Pbcn] _cell_length_a [13.7185] _cell_length_b [4.481...	4.589	0.0	0.6517	0.0
MP	Li4Ti5V3O16	data_[Li8Ti10V6O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3275] _cell_length_b [5.9515...	0.638	0.023	0.2399	0.0295
MP	YMg30BO32	data_[Y1Mg30B1O32] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5919] _cell_length_b [8.591...	2.067	0.129	0.4625	0.1127
MP	Li10Sn(PO6)2	data_[Li20Sn2P4O24] 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 [P1] _cell_length_a [6.8368] _cell_length_b [7.5119]...	3.273	0.099	0.569	0.0922
MP	SrLu2O4	data_[Sr4Lu8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0113] _cell_length_b [3.3460] _cell_length_c [11.7810] _c...	4.164	0.0	0.6276	0.0
MP	Li17(WO3)19	data_[Li17W19O57] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.8327] _cell_length_b [8.8435] _cell_length_c [16.7535] _cel...	0.274	0.149	0.1358	0.1255
MP	ErBO3	data_[Er12B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [7.1825] _cell_length_b [8.9839] _cell_length_c [9.8382] _cell...	5.162	0.062	0.6811	0.0643
MP	Li4V2(SiO4)3	data_[Li24V12Si18O72] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.9285] _cell_length_b [8.9...	1.625	0.091	0.4103	0.0864
MP	NaLi2Au	data_[Na2Li4Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1715] _cell_length_b [11.3070] _cell_length_c [15.9771] ...	0.666	1.074	0.2465	0.4731
MP	Bi2WO6	data_[Bi8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4865] _cell_length_b [17.1078] _cell_length_c [5.5180] _ce...	1.914	0.0	0.4455	0.0
MP	Li6SN4	data_[Li12S2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.3128] _cell_length_b [6.3128] _cell_length_c [4.8751] _c...	2.456	0.018	0.5015	0.0243
MP	K2U2O7	data_[K4U4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9876] _cell_length_b [8.0628] _cell_length_c [7.1853] _cell_an...	1.648	0.0	0.4133	0.0
MP	SiO2	data_[Si16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8952] _cell_length_b [8.0223] _cell_length_c [8.8987] _cell_angle_alpha [90.0000] _cell...	5.642	0.011	0.7035	0.0164
MP	Sr5P3O13	data_[Sr10P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.9067] _cell_length_b [9.9067] _cell_length_c [7.3543] _ce...	0.407	0.0	0.1787	0.0
MP	H16AuC12S2N3O4	data_[H32Au2C24S4N6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...	2.321	0.221	0.4885	0.1678
MP	Sc4OsCl4	data_[Sc16Os4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4905] _cell_length_b [11.3528] _cell_length_c [6.1592]...	0.648	0.0	0.2423	0.0
MP	Na5LaO4	data_[Na40La8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.1191] _cell_length_b [11.1360] _cell_length_c [11.1444] ...	1.999	0.034	0.455	0.0402
MP	UV2PbO9	data_[U4V8Pb4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0220] _cell_length_b [9.9061...	2.189	0.0	0.4753	0.0
MP	TlIn3S5	data_[Tl4In12S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.6274] _cell_length_b [3.8931] _cell_length_c [13.0379] _...	1.714	0.001	0.4216	0.0024
MP	Ba3MgGeN4	data_[Ba12Mg4Ge4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [6.2972] _cell_length_b [10....	1.56	0.019	0.4018	0.0254
MP	LiMnPO5	data_[Li4Mn4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9671] _cell_length_b [10.2...	1.257	0.026	0.3581	0.0325
MP	Pb3Se2(BrO3)2	data_[Pb12Se8Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6517] _cell_length_b [5....	2.833	0.0	0.5347	0.0
MP	Ca2Al8PbO15	data_[Ca8Al32Pb4O60] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4219] _cell_length_b [28....	3.916	0.0	0.6125	0.0
MP	Mg3Mn2(SiO4)3	data_[Mg24Mn16Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [I4_1/acd] _cell_length_a [11.5839] _cell_length...	1.426	0.087	0.3833	0.0835
MP	Ca5Cr3O13	data_[Ca10Cr6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.8272] _cell_length_b [6.9620] _cell_length_c [9.9554] _...	0.312	0.044	0.1488	0.0492
MP	La(ClO4)3	data_[La6Cl18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [8.5671] _cell_length_b [8.5671] _cell_length_c [25.5906] _ce...	4.487	0.021	0.6461	0.0275
MP	Tl2CrO4	data_[Tl16Cr8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0267] _cell_length_b [5.9212] _cell_length_c [15.0138] _...	2.386	0.014	0.4948	0.0199
MP	Rb3Sm(PS4)2	data_[Rb6Sm2P4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.8944] _cell_length_b [6.8957...	2.186	0.0	0.475	0.0
MP	Ga2S3	data_[Ga4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7127] _cell_length_b [11.2497] _cell_length_c [5.4700] _cell_angle_alpha [90.0000] _cell_an...	1.354	0.003	0.3728	0.0058
MP	Li2MnFe(PO4)2	data_[Li4Mn2Fe2P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...	3.951	0.001	0.6147	0.0024
MP	SbC2N(OF3)2	data_[Sb4C8N4O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	4.693	0.085	0.6573	0.082
MP	Tl6SI4	data_[Tl12S2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [9.4897] _cell_length_b [9.4897] _cell_length_c [9.9370] _cel...	1.778	0.0	0.4295	0.0
MP	Y(PO)2	data_[Y8P16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [I4_1/amd] _cell_length_a [10.6477] _cell_length_b [10.6477] _cell_length_c [12.7775] ...	0.354	0.793	0.1624	0.3959
MP	Na6MnCl8	data_[Na24Mn4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.3276] _cell_length_b [11.3276] _cell_length_c [11.327...	2.558	0.0	0.5109	0.0
MP	CaHN	data_[Ca2H2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5451] _cell_length_b [3.5451] _cell_length_c [5.6977] _cell_a...	2.193	0.0	0.4757	0.0
MP	K2MgCr2(H2O5)2	data_[K2Mg1Cr2H4O10] 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 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...	2.869	0.0	0.5377	0.0
MP	SnH6Cl2O11	data_[Sn2H12Cl4O22] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.2660] _cell_length_b [7.266...	4.311	0.117	0.6362	0.1046
MP	CuAs2S8N8(OF7)4	data_[Cu4As8S32N32O16F112] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...	1.167	0.244	0.3437	0.1802
MP	Li2InHg	data_[Li4In2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.2204] _cell_length_b [11.3695] _cell_length_c [15.8515] ...	0.003	1.104	0.004	0.4806
MP	CsNaMg30O31	data_[Cs1Na1Mg30O31] 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 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [8.5865] _cell_length_b [8.7...	1.795	0.155	0.4315	0.1293
MP	Ba2Sr3Nb10O30	data_[Ba2Sr3Nb10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0646] _cell_length_b [12.69...	2.205	0.036	0.4769	0.042
MP	LiV2(CO3)4	data_[Li2V4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.2089] _cell_length_b [5.8777] _c...	0.629	0.105	0.2378	0.0964
MP	Li5Mn(CoO4)2	data_[Li5Mn1Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1341] _cell_length_b [5.7376...	0.659	0.065	0.2449	0.0667
MP	La6WO12	data_[La18W3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3923] _cell_length_b [10.3923] _cell_length_c [9.9947] _cel...	3.496	0.0	0.5849	0.0
MP	Zn4SnN4	data_[Zn8Sn2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8659] _cell_length_b [5.9920] _cell_length_c [8.6971] _cell_...	0.209	0.036	0.1117	0.042
MP	Cu2GeP2(H5O7)2	data_[Cu4Ge2P4H20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	0.669	0.018	0.2472	0.0243
MP	CsGeCl3	data_[Cs3Ge3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.7934] _cell_length_b [7.7934] _cell_length_c [9.5839] _cel...	2.153	0.0	0.4716	0.0
MP	SnH22C6(NCl2)2	data_[Sn1H22C6N2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6...	4.292	0.081	0.6351	0.079
MP	SrBiClO2	data_[Sr4Bi4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7931] _cell_length_b [12.71...	3.301	0.0	0.5711	0.0
MP	Rb3Pr3(PS4)4	data_[Rb6Pr6P8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4316] _cell_length_b [10.7787...	2.325	0.0	0.4889	0.0
MP	Ni(XeF7)4	data_[Ni4Xe16F112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [24.8165] _cell_length_b [5.7249] _cell_length_c [18.0380] _c...	2.329	0.0	0.4893	0.0
MP	RbLaSe2O13	data_[Rb4La4Se8O52] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4621] _cell_length_b [9....	0.725	0.372	0.2599	0.2424
MP	LaAgO2	data_[La2Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8382] _cell_length_b [3.8382] _cell_length_c [12.4768] ...	2.801	0.0	0.532	0.0
MP	Cs2SeO4	data_[Cs8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5494] _cell_length_b [6.5743] _cell_length_c [11.5318] _ce...	3.822	0.0	0.6066	0.0
MP	MgCr4FeO8	data_[Mg4Cr16Fe4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5162] _cell_length_b [8....	2.692	0.006	0.5227	0.0101
MP	UCdO4	data_[U3Cd3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8602] _cell_length_b [3.8602] _cell_length_c [18.1063] _cell...	1.906	0.052	0.4446	0.056
MP	MnCr4CdS8	data_[Mn4Cr16Cd4S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.2426] _cell_length_b [1...	0.665	0.004	0.2463	0.0073
MP	V4(OF3)3	data_[V4O3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1805] _cell_length_b [5.4167] _cell_length_c [7.5785] _cell_angle...	1.641	0.024	0.4124	0.0305
MP	Ga2Te3	data_[Ga8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.3595] _cell_length_b [12.9965] _cell_length_c [7.3182] _cell_angle_alpha [90.0000] _cell_a...	0.638	0.0	0.2399	0.0
MP	LiY2Tl	data_[Li2Y4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.8453] _cell_length_b [13.0897] _cell_length_c [18.5083] _c...	0.059	2.313	0.0429	0.7035
MP	Na2Si2O5	data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2213] _cell_length_b [4.9206] _cell_length_c [12.4656] _...	4.471	0.0	0.6452	0.0
MP	CuCO3	data_[Cu4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [6.2177] _cell_length_b [6.8042] _cell_length_c [8.2560] _cel...	0.046	0.103	0.0353	0.095
MP	Na2ReO3	data_[Na8Re4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.6398] _cell_length_b [5.6398] _cell_length_c [12.3315]...	1.995	0.0	0.4546	0.0
MP	Gd2Te4O11	data_[Gd8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6097] _cell_length_b [5.2247] _cell_length_c [16.4313] _...	0.248	0.0	0.1264	0.0
MP	Rb3B(SeO4)3	data_[Rb24B8Se24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [7.7081] _cell_length_b [15.6...	3.059	0.0	0.5529	0.0
MP	Na3Li2Fe5(SiO3)10	data_[Na6Li4Fe10Si20O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	2.705	0.008	0.5239	0.0128
MP	NaV2O5	data_[Na4V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9414] _cell_length_b [3.6752] _cell_length_c [12.2220] _cell...	0.931	0.022	0.302	0.0285
MP	Li2SiNiO4	data_[Li4Si2Ni2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2422] _cell_length_b [6.290...	3.474	0.033	0.5834	0.0392
MP	Al4H12C15O31	data_[Al8H24C30O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [11.5730] _cell_length_b [11.57...	0.871	0.17	0.2904	0.1384
MP	Fe4Te2(CO)11	data_[Fe16Te8C44O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [6.9057] _cell_length_b [15.9...	0.22	0.772	0.116	0.3895
MP	Na2PtS2	data_[Na8Pt4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5934] _cell_length_b [10.5050] _cell_length_c [10.9606] _...	1.143	0.0	0.3397	0.0
MP	Li2MnV(P2O7)2	data_[Li4Mn2V2P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4....	0.355	0.012	0.1628	0.0176
MP	BaIn2(P2O7)2	data_[Ba4In8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 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 [11.0812] _cell_length_b [10.8...	4.005	0.0	0.6181	0.0
MP	Li4Bi2S7	data_[Li8Bi4S14] 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 [P2_1/c] _cell_length_a [6.1714] _cell_length_b [12.5587] _cell_length_c [8.8355] _...	1.092	0.059	0.3311	0.0618
MP	BaLi2Ti6O14	data_[Ba8Li16Ti48O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.7498] _cell_length_b [...	2.943	0.0	0.5437	0.0
MP	TaPO5	data_[Ta2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.5152] _cell_length_b [6.5152] _cell_length_c [4.0499] _cel...	3.826	0.049	0.6069	0.0535
MP	Sr2LaCl7	data_[Sr8La4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9034] _cell_length_b [15.4872] _cell_length_c [10.4207...	4.163	0.046	0.6276	0.0509

MP

PbWO4

data_[Pb4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_1/a] _cell_length_a [5.5680] _cell_length_b [5.5680] _cell_length_c [12.2506] _ce...

3.563

0.051

0.5895

0.0552

MP

Ba4SrRe3ClO15

data_[Ba8Sr2Re6Cl2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31m] _cell_length...

2.459

0.002

0.5018

0.0042

MP

Li4Mn3Cu2Sn3O16

data_[Li8Mn6Cu4Sn6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.104

0.109

0.0663

0.0992

MP

BaV13O18

data_[Ba1V13O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3829] _cell_length_b [7.9060] _cell_length_c [8.0107] _cell_a...

0.346

0.043

0.1599

0.0483

MP

TmH3(CO2)3

data_[Tm3H9C9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 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 [R3m] _cell_length_a [10.3687] _cell_length_b [10.3687]...

3.928

0.097

0.6133

0.0907

MP

Li10Ti2Fe3Co3O16

data_[Li10Ti2Fe3Co3O16] 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 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

1.503

0.097

0.3941

0.0907

MP

Ba3LaCl9

data_[Ba12La4Cl36] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7037] _cell_length_b [7.1830] _cell_length_c [29.9389] _c...

3.799

0.019

0.6051

0.0254

MP

Li3V3P8O29

data_[Li12V12P32O116] 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 [16.9374] _cell_length_b [9.756...

1.128

0.06

0.3372

0.0626

MP

Li3MnV2O6

data_[Li6Mn2V4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4913] _cell_length_b [2.937...

0.358

0.052

0.1637

0.056

MP

LiMn2(BO3)2

data_[Li3Mn6B6O18] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3062] _cell_length_b [6.0736] ...

0.087

0.086

0.0579

0.0827

MP

Rb2TaCuS4

data_[Rb16Ta8Cu8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.6126] _cell_length_b [13....

2.34

0.0

0.4904

0.0

MP

Sb2H5C3SCl6O5F3

data_[Sb4H10C6S2Cl12O10F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0...

2.696

0.288

0.5231

0.2029

MP

Fe(HO)2

data_[Fe2H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.7392] _cell_length_b [3.3017] _cell_length_c [4.6482] _cell_ang...

2.278

0.014

0.4843

0.0199

MP

NaClO4

data_[Na2Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.0829] _cell_length_b [5.0829] _cell_length_c [6.5765] _cel...

5.304

0.004

0.6879

0.0073

MP

Li4Sn(PO3)6

data_[Li16Sn4P24O72] 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 [C2/c] _cell_length_a [12.4225] _cell_length_b [8.1...

4.259

0.053

0.6332

0.0569

MP

Li2In2SiS6

data_[Li8In8Si4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.2428] _cell_length_b [7.128...

2.428

0.004

0.4988

0.0073

MP

Na2Zn11(MoO4)12

data_[Na2Zn11Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.8455] _cell_length_b [11.0...

3.315

0.008

0.5721

0.0128

MP

AlN

data_[Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4014] _cell_length_b [4.4014] _cell_length_c [4.4014] _cell_angle_alpha [90.0000] _cell_an...

3.306

0.021

0.5714

0.0275

MP

ThSeO

data_[Th2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0412] _cell_length_b [4.0412] _cell_length_c [7.1061] _ce...

0.769

0.0

0.2694

0.0

MP

Rb2NdBr5

data_[Rb8Nd4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1398] _cell_length_b [9.3760] _cell_length_c [8.7973] _...

4.029

0.0

0.6195

0.0

MP

AlPO4

data_[Al16P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [19.6440] _cell_length_b [8.6882] _cell_length_c [9.9557] _...

5.634

0.019

0.7032

0.0254

MP

VBrO

data_[V2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4729] _cell_length_b [3.8538] _cell_length_c [9.0500] _cell_a...

1.491

0.0

0.3924

0.0

MP

Li3MnBPO7

data_[Li6Mn2B2P2O14] 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 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

1.258

0.081

0.3582

0.079

MP

Sm2Ge(BO4)2

data_[Sm8Ge4B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [Pbcn] _cell_length_a [13.7185] _cell_length_b [4.481...

4.589

0.0

0.6517

0.0

MP

Li4Ti5V3O16

data_[Li8Ti10V6O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3275] _cell_length_b [5.9515...

0.638

0.023

0.2399

0.0295

MP

YMg30BO32

data_[Y1Mg30B1O32] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5919] _cell_length_b [8.591...

2.067

0.129

0.4625

0.1127

MP

Li10Sn(PO6)2

data_[Li20Sn2P4O24] 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 [P1] _cell_length_a [6.8368] _cell_length_b [7.5119]...

3.273

0.099

0.569

0.0922

MP

SrLu2O4

data_[Sr4Lu8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0113] _cell_length_b [3.3460] _cell_length_c [11.7810] _c...

4.164

0.0

0.6276

0.0

MP

Li17(WO3)19

data_[Li17W19O57] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.8327] _cell_length_b [8.8435] _cell_length_c [16.7535] _cel...

0.274

0.149

0.1358

0.1255

MP

ErBO3

data_[Er12B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [7.1825] _cell_length_b [8.9839] _cell_length_c [9.8382] _cell...

5.162

0.062

0.6811

0.0643

MP

Li4V2(SiO4)3

data_[Li24V12Si18O72] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.9285] _cell_length_b [8.9...

1.625

0.091

0.4103

0.0864

MP

NaLi2Au

data_[Na2Li4Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.1715] _cell_length_b [11.3070] _cell_length_c [15.9771] ...

0.666

1.074

0.2465

0.4731

MP

Bi2WO6

data_[Bi8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.4865] _cell_length_b [17.1078] _cell_length_c [5.5180] _ce...

1.914

0.0

0.4455

0.0

MP

Li6SN4

data_[Li12S2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.3128] _cell_length_b [6.3128] _cell_length_c [4.8751] _c...

2.456

0.018

0.5015

0.0243

MP

K2U2O7

data_[K4U4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9876] _cell_length_b [8.0628] _cell_length_c [7.1853] _cell_an...

1.648

0.0

0.4133

0.0

MP

SiO2

data_[Si16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8952] _cell_length_b [8.0223] _cell_length_c [8.8987] _cell_angle_alpha [90.0000] _cell...

5.642

0.011

0.7035

0.0164

MP

Sr5P3O13

data_[Sr10P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.9067] _cell_length_b [9.9067] _cell_length_c [7.3543] _ce...

0.407

0.0

0.1787

0.0

MP

H16AuC12S2N3O4

data_[H32Au2C24S4N6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...

2.321

0.221

0.4885

0.1678

MP

Sc4OsCl4

data_[Sc16Os4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4905] _cell_length_b [11.3528] _cell_length_c [6.1592]...

0.648

0.0

0.2423

0.0

MP

Na5LaO4

data_[Na40La8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.1191] _cell_length_b [11.1360] _cell_length_c [11.1444] ...

1.999

0.034

0.455

0.0402

MP

UV2PbO9

data_[U4V8Pb4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0220] _cell_length_b [9.9061...

2.189

0.0

0.4753

0.0

MP

TlIn3S5

data_[Tl4In12S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.6274] _cell_length_b [3.8931] _cell_length_c [13.0379] _...

1.714

0.001

0.4216

0.0024

MP

Ba3MgGeN4

data_[Ba12Mg4Ge4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [6.2972] _cell_length_b [10....

1.56

0.019

0.4018

0.0254

MP

LiMnPO5

data_[Li4Mn4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9671] _cell_length_b [10.2...

1.257

0.026

0.3581

0.0325

MP

Pb3Se2(BrO3)2

data_[Pb12Se8Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6517] _cell_length_b [5....

2.833

0.0

0.5347

0.0

MP

Ca2Al8PbO15

data_[Ca8Al32Pb4O60] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4219] _cell_length_b [28....

3.916

0.0

0.6125

0.0

MP

Mg3Mn2(SiO4)3

data_[Mg24Mn16Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [I4_1/acd] _cell_length_a [11.5839] _cell_length...

1.426

0.087

0.3833

0.0835

MP

Ca5Cr3O13

data_[Ca10Cr6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.8272] _cell_length_b [6.9620] _cell_length_c [9.9554] _...

0.312

0.044

0.1488

0.0492

MP

La(ClO4)3

data_[La6Cl18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [8.5671] _cell_length_b [8.5671] _cell_length_c [25.5906] _ce...

4.487

0.021

0.6461

0.0275

MP

Tl2CrO4

data_[Tl16Cr8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0267] _cell_length_b [5.9212] _cell_length_c [15.0138] _...

2.386

0.014

0.4948

0.0199

MP

Rb3Sm(PS4)2

data_[Rb6Sm2P4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.8944] _cell_length_b [6.8957...

2.186

0.0

0.475

0.0

MP

Ga2S3

data_[Ga4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7127] _cell_length_b [11.2497] _cell_length_c [5.4700] _cell_angle_alpha [90.0000] _cell_an...

1.354

0.003

0.3728

0.0058

MP

Li2MnFe(PO4)2

data_[Li4Mn2Fe2P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...

3.951

0.001

0.6147

0.0024

MP

SbC2N(OF3)2

data_[Sb4C8N4O8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...

4.693

0.085

0.6573

0.082

MP

Tl6SI4

data_[Tl12S2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [9.4897] _cell_length_b [9.4897] _cell_length_c [9.9370] _cel...

1.778

0.0

0.4295

0.0

MP

Y(PO)2

data_[Y8P16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [I4_1/amd] _cell_length_a [10.6477] _cell_length_b [10.6477] _cell_length_c [12.7775] ...

0.354

0.793

0.1624

0.3959

MP

Na6MnCl8

data_[Na24Mn4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.3276] _cell_length_b [11.3276] _cell_length_c [11.327...

2.558

0.0

0.5109

0.0

MP

CaHN

data_[Ca2H2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5451] _cell_length_b [3.5451] _cell_length_c [5.6977] _cell_a...

2.193

0.0

0.4757

0.0

MP

K2MgCr2(H2O5)2

data_[K2Mg1Cr2H4O10] 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 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...

2.869

0.0

0.5377

0.0

MP

SnH6Cl2O11

data_[Sn2H12Cl4O22] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.2660] _cell_length_b [7.266...

4.311

0.117

0.6362

0.1046

MP

CuAs2S8N8(OF7)4

data_[Cu4As8S32N32O16F112] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...

1.167

0.244

0.3437

0.1802

MP

Li2InHg

data_[Li4In2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.2204] _cell_length_b [11.3695] _cell_length_c [15.8515] ...

0.003

1.104

0.004

0.4806

MP

CsNaMg30O31

data_[Cs1Na1Mg30O31] 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 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [8.5865] _cell_length_b [8.7...

1.795

0.155

0.4315

0.1293

MP

Ba2Sr3Nb10O30

data_[Ba2Sr3Nb10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.0646] _cell_length_b [12.69...

2.205

0.036

0.4769

0.042

MP

LiV2(CO3)4

data_[Li2V4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.2089] _cell_length_b [5.8777] _c...

0.629

0.105

0.2378

0.0964

MP

Li5Mn(CoO4)2

data_[Li5Mn1Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1341] _cell_length_b [5.7376...

0.659

0.065

0.2449

0.0667

MP

La6WO12

data_[La18W3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3923] _cell_length_b [10.3923] _cell_length_c [9.9947] _cel...

3.496

0.0

0.5849

0.0

MP

Zn4SnN4

data_[Zn8Sn2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8659] _cell_length_b [5.9920] _cell_length_c [8.6971] _cell_...

0.209

0.036

0.1117

0.042

MP

Cu2GeP2(H5O7)2

data_[Cu4Ge2P4H20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

0.669

0.018

0.2472

0.0243

MP

CsGeCl3

data_[Cs3Ge3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.7934] _cell_length_b [7.7934] _cell_length_c [9.5839] _cel...

2.153

0.0

0.4716

0.0

MP

SnH22C6(NCl2)2

data_[Sn1H22C6N2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6...

4.292

0.081

0.6351

0.079

MP

SrBiClO2

data_[Sr4Bi4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7931] _cell_length_b [12.71...

3.301

0.0

0.5711

0.0

MP

Rb3Pr3(PS4)4

data_[Rb6Pr6P8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4316] _cell_length_b [10.7787...

2.325

0.0

0.4889

0.0

MP

Ni(XeF7)4

data_[Ni4Xe16F112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [24.8165] _cell_length_b [5.7249] _cell_length_c [18.0380] _c...

2.329

0.0

0.4893

0.0

MP

RbLaSe2O13

data_[Rb4La4Se8O52] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4621] _cell_length_b [9....

0.725

0.372

0.2599

0.2424

MP

LaAgO2

data_[La2Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8382] _cell_length_b [3.8382] _cell_length_c [12.4768] ...

2.801

0.0

0.532

0.0

MP

Cs2SeO4

data_[Cs8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5494] _cell_length_b [6.5743] _cell_length_c [11.5318] _ce...

3.822

0.0

0.6066

0.0

MP

MgCr4FeO8

data_[Mg4Cr16Fe4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5162] _cell_length_b [8....

2.692

0.006

0.5227

0.0101

MP

UCdO4

data_[U3Cd3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8602] _cell_length_b [3.8602] _cell_length_c [18.1063] _cell...

1.906

0.052

0.4446

0.056

MP

MnCr4CdS8

data_[Mn4Cr16Cd4S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.2426] _cell_length_b [1...

0.665

0.004

0.2463

0.0073

MP

V4(OF3)3

data_[V4O3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1805] _cell_length_b [5.4167] _cell_length_c [7.5785] _cell_angle...

1.641

0.024

0.4124

0.0305

MP

Ga2Te3

data_[Ga8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.3595] _cell_length_b [12.9965] _cell_length_c [7.3182] _cell_angle_alpha [90.0000] _cell_a...

0.638

0.0

0.2399

0.0

MP

LiY2Tl

data_[Li2Y4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.8453] _cell_length_b [13.0897] _cell_length_c [18.5083] _c...

0.059

2.313

0.0429

0.7035

MP

Na2Si2O5

data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2213] _cell_length_b [4.9206] _cell_length_c [12.4656] _...

4.471

0.0

0.6452

0.0

MP

CuCO3

data_[Cu4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [6.2177] _cell_length_b [6.8042] _cell_length_c [8.2560] _cel...

0.046

0.103

0.0353

0.095

MP

Na2ReO3

data_[Na8Re4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [5.6398] _cell_length_b [5.6398] _cell_length_c [12.3315]...

1.995

0.0

0.4546

0.0

MP

Gd2Te4O11

data_[Gd8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6097] _cell_length_b [5.2247] _cell_length_c [16.4313] _...

0.248

0.0

0.1264

0.0

MP

Rb3B(SeO4)3

data_[Rb24B8Se24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [7.7081] _cell_length_b [15.6...

3.059

0.0

0.5529

0.0

MP

Na3Li2Fe5(SiO3)10

data_[Na6Li4Fe10Si20O60] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

2.705

0.008

0.5239

0.0128

MP

NaV2O5

data_[Na4V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9414] _cell_length_b [3.6752] _cell_length_c [12.2220] _cell...

0.931

0.022

0.302

0.0285

MP

Li2SiNiO4

data_[Li4Si2Ni2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2422] _cell_length_b [6.290...

3.474

0.033

0.5834

0.0392

MP

Al4H12C15O31

data_[Al8H24C30O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [11.5730] _cell_length_b [11.57...

0.871

0.17

0.2904

0.1384

MP

Fe4Te2(CO)11

data_[Fe16Te8C44O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [6.9057] _cell_length_b [15.9...

0.22

0.772

0.116

0.3895

MP

Na2PtS2

data_[Na8Pt4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5934] _cell_length_b [10.5050] _cell_length_c [10.9606] _...

1.143

0.0

0.3397

0.0

MP

Li2MnV(P2O7)2

data_[Li4Mn2V2P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4....

0.355

0.012

0.1628

0.0176

MP

BaIn2(P2O7)2

data_[Ba4In8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 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 [11.0812] _cell_length_b [10.8...

4.005

0.0

0.6181

0.0

MP

Li4Bi2S7

data_[Li8Bi4S14] 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 [P2_1/c] _cell_length_a [6.1714] _cell_length_b [12.5587] _cell_length_c [8.8355] _...

1.092

0.059

0.3311

0.0618

MP

BaLi2Ti6O14

data_[Ba8Li16Ti48O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.7498] _cell_length_b [...

2.943

0.0

0.5437

0.0

MP

TaPO5

data_[Ta2P2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.5152] _cell_length_b [6.5152] _cell_length_c [4.0499] _cel...

3.826

0.049

0.6069

0.0535

MP

Sr2LaCl7

data_[Sr8La4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9034] _cell_length_b [15.4872] _cell_length_c [10.4207...

4.163

0.046

0.6276

0.0509

Datasets:

c-bone
/

mpdb-2prop_clean

Models trained or fine-tuned on c-bone/mpdb-2prop_clean

c-bone/CrystaLLM-pi_bandgap