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	Mg3Al7(Si2O11)2	data_[Mg12Al28Si16O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.7997] _cell_length_b [1...	0.016	0.065	0.0153	0.0667
MP	K2UP2(H2O5)2	data_[K4U2P4H8O20] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.82...	0.007	0.376	0.0079	0.2442
MP	SrCaSiO4	data_[Sr12Ca12Si12O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [21.0796] _cell_length_b...	4.681	0.019	0.6567	0.0254
MP	Fe2H14C8NO12	data_[Fe36H252C144N18O216] 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 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 [R-3c] _cell_lengt...	1.674	0.153	0.4166	0.128
MP	PHF4	data_[P4H4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7020] _cell_length_b [8.2012] _cell_length_c [9.9817] _cell_...	7.548	0.0	0.7776	0.0
MP	Cs2Ti(WO4)3	data_[Cs6Ti3W9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4134] _cell_length_b [7.4134...	2.834	0.0	0.5348	0.0
MP	TeI4	data_[Te16I64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6949] _cell_length_b [17.5305] _cell_length_c [15.2177] _cell_angle_alpha [90.0000] _cel...	1.856	0.0	0.4388	0.0
MP	ErBeNF6	data_[Er2Be2N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4895] _cell_length_b [5.87...	0.156	0.558	0.0901	0.3177
MP	K2SiP2	data_[K8Si4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.9308] _cell_length_b [13.0370] _cell_length_c [6.1469] _cell_...	1.209	0.0	0.3505	0.0
MP	Ag2PbO2	data_[Ag8Pb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8434] _cell_length_b [9.0385] _cell_length_c [6.2208] _cell...	1.382	0.005	0.3769	0.0088
MP	NaCdF3	data_[Na6Cd6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.8318] _cell_length_b [5.8318] _cell_length_c [15.4004] _cel...	3.482	0.0	0.5839	0.0
MP	CS2NF5	data_[C2S4N2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0097] _cell_length_b [7.5506] _ce...	2.936	0.387	0.5431	0.2491
MP	Ba10LiW7O30	data_[Ba10Li1W7O30] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.8978] _cell_length_b [5.897...	1.526	0.065	0.3972	0.0667
MP	KDy(CO3)2	data_[K4Dy4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4970] _cell_length_b [9.6325] ...	4.246	0.0	0.6325	0.0
MP	Co(IO3)2	data_[Co4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6887] _cell_length_b [11.2079] _cell_length_c [8.0689] _ce...	2.601	0.062	0.5147	0.0643
MP	CeH8(SO6)2	data_[Ce4H32S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [Pnma] _cell_length_a [14.8428] _cell_length_b [11.216...	1.137	0.004	0.3387	0.0073
MP	KAuO2	data_[K1Au1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0816] _cell_length_b [3.7740] _cell_length_c [5.8812] _cell_a...	1.092	0.028	0.3311	0.0345
MP	Li3V8O11	data_[Li6V16O22] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5848] _cell_length_b [4.3439] _cell_length_c [10.9009] _cel...	0.21	0.077	0.1121	0.076
MP	Li2VFe3O8	data_[Li8V4Fe12O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.4810] _cell_length_b [8.4...	1.36	0.075	0.3737	0.0745
MP	Li2ZnHg	data_[Li4Zn2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.0930] _cell_length_b [11.2327] _cell_length_c [15.6869] ...	0.673	0.992	0.2481	0.4521
MP	AlPS4	data_[Al2P2S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.7034] _cell_length_b [6.2392] _cell_length_c [10.1642] _cell_...	2.837	0.005	0.535	0.0088
MP	NiPH6NO5	data_[Ni2P2H12N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a ...	4.343	0.0	0.638	0.0
MP	K2CuTeO7	data_[K8Cu4Te4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.2771] _cell_length_b [6.5564] ...	0.236	0.204	0.122	0.1583
MP	BaCeO3	data_[Ba6Ce6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.3147] _cell_length_b [6.3147] _cell_length_c [15.2608] _ce...	2.228	0.003	0.4793	0.0058
MP	S2Xe(O3F)2	data_[S8Xe4O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 Xe 2.6000 2.16 0.6200 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 [7.0533] _cell_length_b [13.8842]...	1.941	0.009	0.4486	0.014
MP	KNaMoWO6	data_[K4Na4Mo4W4O24] 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 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [...	0.209	0.02	0.1117	0.0264
MP	La2Ti3(BiO6)2	data_[La8Ti12Bi8O48] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [5.4508] _cell_length_b [33....	2.128	0.021	0.4689	0.0275
MP	K2CeI5	data_[K8Ce4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6739] _cell_length_b [9.9394] _cell_length_c [9.3428] _cell...	0.184	0.004	0.1018	0.0073
MP	Li4MgNi3O8	data_[Li8Mg2Ni6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.8090] _cell_length_b [5.77...	0.23	0.012	0.1198	0.0176
MP	K8Al2O7	data_[K32Al8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5571] _cell_length_b [12.2414] _cell_length_c [11.2595] _...	2.456	0.03	0.5015	0.0364
MP	CsScAsO4F	data_[Cs8Sc8As8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...	2.307	0.382	0.4872	0.2469
MP	LiLa2Ti2CrO9	data_[Li4La8Ti8Cr4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...	2.297	0.042	0.4862	0.0474
MP	Ba(GeAs)2	data_[Ba4Ge8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.9354] _cell_length_b [7.9354] _cell_length_c [8.8139] _...	0.029	0.0	0.0246	0.0
MP	Ca3Si2O7	data_[Ca12Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [7.9269] _cell_length_b [8.9941] _cell_length_c [10.6799] ...	4.429	0.009	0.6429	0.014
MP	CrCoNF6	data_[Cr4Co4N4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.9324] _cell_length_b [7.2058...	0.889	0.815	0.2939	0.4025
MP	LiMnO4	data_[Li4Mn4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5418] _cell_length_b [8.5047] _cell_length_c [6.5827] _cel...	1.517	0.162	0.396	0.1336
MP	VHgO3	data_[V2Hg2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6500] _cell_length_b [5.0722] _cell_length_c [8.7944] _cell_an...	2.176	0.003	0.4739	0.0058
MP	K2PtCl4	data_[K2Pt1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1059] _cell_length_b [7.1059] _cell_length_c [4.2614] _ce...	1.82	0.0	0.4345	0.0
MP	CsLiCl2	data_[Cs8Li8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3567] _cell_length_b [13.8838] _cell_length_c [9.8645] _...	5.107	0.0	0.6784	0.0
MP	Fe2O3	data_[Fe32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.4743] _cell_length_b [9.4660] _cell_length_c [9.4922] _cell_angle_alpha [90.0000] _cell_an...	1.346	0.077	0.3716	0.076
MP	AgC2N3	data_[Ag3C6N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [3.6736] _cell_length_b [3.6736] _cell_length_c [23.1033] _cel...	3.577	0.234	0.5905	0.1749
MP	CaB2(H5N)2	data_[Ca2B4H20N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.0599] _cell_length_b [4.4725] _c...	3.787	0.084	0.6044	0.0813
MP	LiTeHO4	data_[Li2Te2H2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9968] _cell_length_b [6.1298] _...	1.821	0.068	0.4346	0.069
MP	LiCuO2	data_[Li4Cu4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0542] _cell_length_b [2.7355] _cell_length_c [7.3875] _cell_...	0.287	0.025	0.1403	0.0315
MP	Cu5As2(HO3)4	data_[Cu10As4H8O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6582] _cell_length_b [5.8...	0.17	0.036	0.096	0.042
MP	GeBiH8C2S4N	data_[Ge2Bi2H16C4S8N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_na...	2.432	0.025	0.4992	0.0315
MP	KCaFe2F9	data_[K12Ca12Fe24F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.6068] _cell_length_b [...	3.309	0.009	0.5716	0.014
MP	Ba4Li4Ti19O44	data_[Ba4Li4Ti19O44] 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 [P1] _cell_length_a [5.8625] _cell_length_b [10.03...	2.269	0.047	0.4834	0.0518
MP	KAl3(P2O9)4	data_[K4Al12P32O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [C2/c] _cell_length_a [17.0131] _cell_length_b [9.54...	0.011	0.413	0.0114	0.2603
MP	RbEuCl3	data_[Rb1Eu1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6558] _cell_length_b [5.6558] _cell_length_c [5.6558] _c...	0.454	0.038	0.1923	0.0438
MP	Ca(ClO3)2	data_[Ca8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.4114] _cell_length_b [12.2609] _cell_length_c [7.3450] _...	5.042	0.002	0.6752	0.0042
MP	Gd3CuSnS7	data_[Gd6Cu2Sn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.8939] _cell_length_b [9.89...	1.245	0.085	0.3562	0.082
MP	V4P2O13	data_[V4P2O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [4.9697] _cell_length_b [5.0028] _cell_length_c [8.7875] _cell_angl...	1.439	0.039	0.3851	0.0447
MP	Mg2CO5	data_[Mg8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [3.2473] _cell_length_b [8.9086] _cell_length_c [12.7706] _ce...	0.104	0.262	0.0663	0.1897
MP	CeSe2	data_[Ce24Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [23.6894] _cell_length_b [29.6901] _cell_length_c [8.5716] _cell_angle_alpha [90.0000] _...	0.967	0.544	0.3088	0.3125
MP	CuP10	data_[Cu4P40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2473] _cell_length_b [11.5999] _cell_length_c [11.9387] _cell_angle_alpha [67.7296] _cell_a...	1.058	0.0	0.3252	0.0
MP	MgScAu2	data_[Mg2Sc2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8720] _cell_length_b [11.3772] _cell_length_c [15.6312] ...	0.217	1.869	0.1148	0.6351
MP	Li3TiV3O8	data_[Li6Ti2V6O16] 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 [12.3683] _cell_length_b [4.0821]...	1.03	0.069	0.3203	0.0698
MP	Na2ZrS3	data_[Na8Zr4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7047] _cell_length_b [11.6232] _cell_length_c [6.9880] _ce...	1.927	0.0	0.447	0.0
MP	NdIO	data_[Nd2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0850] _cell_length_b [4.0850] _cell_length_c [9.6295] _cell...	3.573	0.0	0.5902	0.0
MP	Li2MnF4	data_[Li16Mn8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0606] _cell_length_b [12.3084] _cell_length_c [8.6425] _c...	3.834	0.076	0.6074	0.0752
MP	Li4Cr3Fe3(WO8)2	data_[Li4Cr3Fe3W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	1.373	0.054	0.3756	0.0577
MP	LiMnOF2	data_[Li8Mn8O8F16] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.9012] _cell_length_b [5.2528] ...	0.412	0.084	0.1802	0.0813
MP	CsTb2Cl7	data_[Cs4Tb8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9698] _cell_length_b [7.0624] _cell_length_c [12.7727] ...	4.542	0.0	0.6492	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 [P6_322] _cell_length_a [5.1109] _cell_length_b [5.1109] _cell_length_c [8.6267] _cell_angle_alpha [90.0000] _cell_a...	5.438	0.011	0.6942	0.0164
MP	CaFe2Cu3(SbO6)2	data_[Ca2Fe4Cu6Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length...	0.981	0.055	0.3114	0.0585
MP	CdSbS2Cl	data_[Cd4Sb4S8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7426] _cell_length_b [3.948...	1.637	0.007	0.4119	0.0115
MP	Sb5IO7	data_[Sb10I2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [6.9474] _cell_length_b [6.9474] _cell_length_c [12.9769] _ce...	2.452	0.023	0.5011	0.0295
MP	Li2MnV3O8	data_[Li8Mn4V12O32] 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 [P2_13] _cell_length_a [8.5022] _cell_length_b [8.50...	1.587	0.009	0.4054	0.014
MP	Ca8Mn6Al2O23	data_[Ca32Mn24Al8O92] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.6785] _cell_length_b [10....	0.242	0.065	0.1242	0.0667
MP	NaPr2Ti2MnO9	data_[Na4Pr8Ti8Mn4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 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 [P1] _cell_length_a...	0.792	0.028	0.2743	0.0345
MP	As2O5	data_[As8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.7159] _cell_length_b [8.6909] _cell_length_c [8.8156] _cell_angle_alpha [90.0000] _c...	1.426	0.0	0.3833	0.0
MP	NaPbN	data_[Na4Pb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5001] _cell_length_b [3.4879] _cell_length_c [6.2717] _cel...	0.795	0.259	0.2749	0.1881
MP	ZrCrAgS4	data_[Zr4Cr4Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.6235] _cell_length_b [11...	0.419	0.11	0.1823	0.0999
MP	K2PdBr6	data_[K8Pd4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5845] _cell_length_b [10.5845] _cell_length_c [10.5845] ...	0.508	0.0	0.2072	0.0
MP	Mg30TiNiO32	data_[Mg30Ti1Ni1O32] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5052] _cell_length_b [8...	0.632	0.058	0.2385	0.061
MP	KBiSe2	data_[K4Bi4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.1753] _cell_length_b [6.1753] _cell_length_c [12.8710] ...	0.813	0.054	0.2787	0.0577
MP	H2	data_[H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.2100] _cell_length_b [5.2100] _cell_length_c [5.2100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...	7.422	2.332	0.7732	0.7062
MP	K3Nd3I10	data_[K6Nd6I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.1030] _cell_length_b [14.4696] _cell_length_c [9.9993] _cell...	0.084	0.078	0.0563	0.0768
MP	Ca2Al2O5	data_[Ca8Al8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.4922] _cell_length_b [5.4646] _cell_length_c [5.2855] _ce...	3.566	0.023	0.5897	0.0295
MP	V2CdP2O9	data_[V8Cd4P8O36] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.5605] _cell_length_b [6.4029]...	1.481	0.0	0.391	0.0
MP	TlP(HO2)2	data_[Tl8P8H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1420] _cell_length_b [6.629...	3.97	0.0	0.6159	0.0
MP	Li3(NiO2)5	data_[Li6Ni10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4708] _cell_length_b [7.4825] _cell_length_c [7.5689] _cell...	0.488	0.034	0.2018	0.0402
MP	CsCa2Nb3O10	data_[Cs8Ca16Nb24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [31.0314] _cell_length_b [7...	2.069	0.0	0.4627	0.0
MP	K2Zn(H2N)4	data_[K4Zn2H16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9321] _cell_length_b [7.5002] _...	1.98	0.0	0.4529	0.0
MP	Rb2CoH12(SO7)2	data_[Rb4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 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 [P2_1/c] _cell_length_...	3.317	0.018	0.5722	0.0243
MP	Sr2LuBiO6	data_[Sr4Lu2Bi2O12] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9067] _cell_length_b [6....	1.919	0.0	0.4461	0.0
MP	Li4Fe(BO3)2	data_[Li8Fe2B4O12] 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 [Pnnm] _cell_length_a [7.8431] _cell_length_b [9.3101...	4.006	0.02	0.6181	0.0264
MP	Ba3NaMn4Si6O23	data_[Ba12Na4Mn16Si24O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 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 [Pnma] _cell_len...	0.116	0.16	0.0721	0.1324
MP	Ga(BiCl)4	data_[Ga12Bi48Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [18.2966] _cell_length_b [18.2966] _cell_length_c [13.493...	1.422	0.0	0.3827	0.0
MP	Li4CrF6	data_[Li8Cr2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9691] _cell_length_b [4.9602] _cell_length_c [10.3552] _...	3.017	0.043	0.5496	0.0483
MP	Pr2PbS4	data_[Pr8Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7487] _cell_length_b [8.7487] _cell_length_c [8.7298] _ce...	2.112	0.027	0.4673	0.0335
MP	ZrZnAu2	data_[Zr2Zn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.7601] _cell_length_b [11.4688] _cell_length_c [16.2190] ...	0.696	2.006	0.2534	0.6575
MP	SrLa9MgGa9O29	data_[Sr1La9Mg1Ga9O29] 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 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	2.078	0.084	0.4636	0.0813
MP	SnPSe3	data_[Sn4P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9595] _cell_length_b [7.8951] _cell_length_c [11.9939] _...	1.349	0.003	0.3721	0.0058
MP	Rb9Fe2Se7	data_[Rb36Fe8Se28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [13.7682] _cell_length_b [13.7682] _cell_length_c [13.768...	0.217	0.136	0.1148	0.1172
MP	CsTm2Cl7	data_[Cs4Tm8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8712] _cell_length_b [6.9732] _cell_length_c [12.5739] ...	4.639	0.0	0.6544	0.0
MP	Zn3(AsO3)2	data_[Zn12As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3908] _cell_length_b [5.2881] _cell_length_c [16.1097] ...	3.502	0.011	0.5853	0.0164
MP	Ti3PbO7	data_[Ti6Pb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6805] _cell_length_b [3.8365] _cell_length_c [10.8338] _...	1.983	0.001	0.4533	0.0024
MP	ScBr3	data_[Sc2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [10.3227] _cell_length_b [10.3227] _cell_length_c [3.5205] _cell_angle_alpha [90.0000] _...	2.226	0.0	0.4791	0.0

MP

Mg3Al7(Si2O11)2

data_[Mg12Al28Si16O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.7997] _cell_length_b [1...

0.016

0.065

0.0153

0.0667

MP

K2UP2(H2O5)2

data_[K4U2P4H8O20] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.82...

0.007

0.376

0.0079

0.2442

MP

SrCaSiO4

data_[Sr12Ca12Si12O48] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [21.0796] _cell_length_b...

4.681

0.019

0.6567

0.0254

MP

Fe2H14C8NO12

data_[Fe36H252C144N18O216] 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 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 [R-3c] _cell_lengt...

1.674

0.153

0.4166

0.128

MP

PHF4

data_[P4H4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7020] _cell_length_b [8.2012] _cell_length_c [9.9817] _cell_...

7.548

0.0

0.7776

0.0

MP

Cs2Ti(WO4)3

data_[Cs6Ti3W9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4134] _cell_length_b [7.4134...

2.834

0.0

0.5348

0.0

MP

TeI4

data_[Te16I64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6949] _cell_length_b [17.5305] _cell_length_c [15.2177] _cell_angle_alpha [90.0000] _cel...

1.856

0.0

0.4388

0.0

MP

ErBeNF6

data_[Er2Be2N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4895] _cell_length_b [5.87...

0.156

0.558

0.0901

0.3177

MP

K2SiP2

data_[K8Si4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.9308] _cell_length_b [13.0370] _cell_length_c [6.1469] _cell_...

1.209

0.0

0.3505

0.0

MP

Ag2PbO2

data_[Ag8Pb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8434] _cell_length_b [9.0385] _cell_length_c [6.2208] _cell...

1.382

0.005

0.3769

0.0088

MP

NaCdF3

data_[Na6Cd6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.8318] _cell_length_b [5.8318] _cell_length_c [15.4004] _cel...

3.482

0.0

0.5839

0.0

MP

CS2NF5

data_[C2S4N2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0097] _cell_length_b [7.5506] _ce...

2.936

0.387

0.5431

0.2491

MP

Ba10LiW7O30

data_[Ba10Li1W7O30] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.8978] _cell_length_b [5.897...

1.526

0.065

0.3972

0.0667

MP

KDy(CO3)2

data_[K4Dy4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4970] _cell_length_b [9.6325] ...

4.246

0.0

0.6325

0.0

MP

Co(IO3)2

data_[Co4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6887] _cell_length_b [11.2079] _cell_length_c [8.0689] _ce...

2.601

0.062

0.5147

0.0643

MP

CeH8(SO6)2

data_[Ce4H32S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [Pnma] _cell_length_a [14.8428] _cell_length_b [11.216...

1.137

0.004

0.3387

0.0073

MP

KAuO2

data_[K1Au1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0816] _cell_length_b [3.7740] _cell_length_c [5.8812] _cell_a...

1.092

0.028

0.3311

0.0345

MP

Li3V8O11

data_[Li6V16O22] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5848] _cell_length_b [4.3439] _cell_length_c [10.9009] _cel...

0.21

0.077

0.1121

0.076

MP

Li2VFe3O8

data_[Li8V4Fe12O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.4810] _cell_length_b [8.4...

1.36

0.075

0.3737

0.0745

MP

Li2ZnHg

data_[Li4Zn2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.0930] _cell_length_b [11.2327] _cell_length_c [15.6869] ...

0.673

0.992

0.2481

0.4521

MP

AlPS4

data_[Al2P2S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.7034] _cell_length_b [6.2392] _cell_length_c [10.1642] _cell_...

2.837

0.005

0.535

0.0088

MP

NiPH6NO5

data_[Ni2P2H12N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a ...

4.343

0.0

0.638

0.0

MP

K2CuTeO7

data_[K8Cu4Te4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.2771] _cell_length_b [6.5564] ...

0.236

0.204

0.122

0.1583

MP

BaCeO3

data_[Ba6Ce6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.3147] _cell_length_b [6.3147] _cell_length_c [15.2608] _ce...

2.228

0.003

0.4793

0.0058

MP

S2Xe(O3F)2

data_[S8Xe4O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 Xe 2.6000 2.16 0.6200 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 [7.0533] _cell_length_b [13.8842]...

1.941

0.009

0.4486

0.014

MP

KNaMoWO6

data_[K4Na4Mo4W4O24] 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 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [...

0.209

0.02

0.1117

0.0264

MP

La2Ti3(BiO6)2

data_[La8Ti12Bi8O48] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [5.4508] _cell_length_b [33....

2.128

0.021

0.4689

0.0275

MP

K2CeI5

data_[K8Ce4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6739] _cell_length_b [9.9394] _cell_length_c [9.3428] _cell...

0.184

0.004

0.1018

0.0073

MP

Li4MgNi3O8

data_[Li8Mg2Ni6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.8090] _cell_length_b [5.77...

0.23

0.012

0.1198

0.0176

MP

K8Al2O7

data_[K32Al8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5571] _cell_length_b [12.2414] _cell_length_c [11.2595] _...

2.456

0.03

0.5015

0.0364

MP

CsScAsO4F

data_[Cs8Sc8As8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...

2.307

0.382

0.4872

0.2469

MP

LiLa2Ti2CrO9

data_[Li4La8Ti8Cr4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...

2.297

0.042

0.4862

0.0474

MP

Ba(GeAs)2

data_[Ba4Ge8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [7.9354] _cell_length_b [7.9354] _cell_length_c [8.8139] _...

0.029

0.0

0.0246

0.0

MP

Ca3Si2O7

data_[Ca12Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [7.9269] _cell_length_b [8.9941] _cell_length_c [10.6799] ...

4.429

0.009

0.6429

0.014

MP

CrCoNF6

data_[Cr4Co4N4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.9324] _cell_length_b [7.2058...

0.889

0.815

0.2939

0.4025

MP

LiMnO4

data_[Li4Mn4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5418] _cell_length_b [8.5047] _cell_length_c [6.5827] _cel...

1.517

0.162

0.396

0.1336

MP

VHgO3

data_[V2Hg2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6500] _cell_length_b [5.0722] _cell_length_c [8.7944] _cell_an...

2.176

0.003

0.4739

0.0058

MP

K2PtCl4

data_[K2Pt1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1059] _cell_length_b [7.1059] _cell_length_c [4.2614] _ce...

1.82

0.0

0.4345

0.0

MP

CsLiCl2

data_[Cs8Li8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3567] _cell_length_b [13.8838] _cell_length_c [9.8645] _...

5.107

0.0

0.6784

0.0

MP

Fe2O3

data_[Fe32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.4743] _cell_length_b [9.4660] _cell_length_c [9.4922] _cell_angle_alpha [90.0000] _cell_an...

1.346

0.077

0.3716

0.076

MP

AgC2N3

data_[Ag3C6N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [3.6736] _cell_length_b [3.6736] _cell_length_c [23.1033] _cel...

3.577

0.234

0.5905

0.1749

MP

CaB2(H5N)2

data_[Ca2B4H20N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.0599] _cell_length_b [4.4725] _c...

3.787

0.084

0.6044

0.0813

MP

LiTeHO4

data_[Li2Te2H2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9968] _cell_length_b [6.1298] _...

1.821

0.068

0.4346

0.069

MP

LiCuO2

data_[Li4Cu4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0542] _cell_length_b [2.7355] _cell_length_c [7.3875] _cell_...

0.287

0.025

0.1403

0.0315

MP

Cu5As2(HO3)4

data_[Cu10As4H8O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6582] _cell_length_b [5.8...

0.17

0.036

0.096

0.042

MP

GeBiH8C2S4N

data_[Ge2Bi2H16C4S8N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_na...

2.432

0.025

0.4992

0.0315

MP

KCaFe2F9

data_[K12Ca12Fe24F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.6068] _cell_length_b [...

3.309

0.009

0.5716

0.014

MP

Ba4Li4Ti19O44

data_[Ba4Li4Ti19O44] 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 [P1] _cell_length_a [5.8625] _cell_length_b [10.03...

2.269

0.047

0.4834

0.0518

MP

KAl3(P2O9)4

data_[K4Al12P32O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [C2/c] _cell_length_a [17.0131] _cell_length_b [9.54...

0.011

0.413

0.0114

0.2603

MP

RbEuCl3

data_[Rb1Eu1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6558] _cell_length_b [5.6558] _cell_length_c [5.6558] _c...

0.454

0.038

0.1923

0.0438

MP

Ca(ClO3)2

data_[Ca8Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.4114] _cell_length_b [12.2609] _cell_length_c [7.3450] _...

5.042

0.002

0.6752

0.0042

MP

Gd3CuSnS7

data_[Gd6Cu2Sn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.8939] _cell_length_b [9.89...

1.245

0.085

0.3562

0.082

MP

V4P2O13

data_[V4P2O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [4.9697] _cell_length_b [5.0028] _cell_length_c [8.7875] _cell_angl...

1.439

0.039

0.3851

0.0447

MP

Mg2CO5

data_[Mg8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [3.2473] _cell_length_b [8.9086] _cell_length_c [12.7706] _ce...

0.104

0.262

0.0663

0.1897

MP

CeSe2

data_[Ce24Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [23.6894] _cell_length_b [29.6901] _cell_length_c [8.5716] _cell_angle_alpha [90.0000] _...

0.967

0.544

0.3088

0.3125

MP

CuP10

data_[Cu4P40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2473] _cell_length_b [11.5999] _cell_length_c [11.9387] _cell_angle_alpha [67.7296] _cell_a...

1.058

0.0

0.3252

0.0

MP

MgScAu2

data_[Mg2Sc2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8720] _cell_length_b [11.3772] _cell_length_c [15.6312] ...

0.217

1.869

0.1148

0.6351

MP

Li3TiV3O8

data_[Li6Ti2V6O16] 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 [12.3683] _cell_length_b [4.0821]...

1.03

0.069

0.3203

0.0698

MP

Na2ZrS3

data_[Na8Zr4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7047] _cell_length_b [11.6232] _cell_length_c [6.9880] _ce...

1.927

0.0

0.447

0.0

MP

NdIO

data_[Nd2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0850] _cell_length_b [4.0850] _cell_length_c [9.6295] _cell...

3.573

0.0

0.5902

0.0

MP

Li2MnF4

data_[Li16Mn8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.0606] _cell_length_b [12.3084] _cell_length_c [8.6425] _c...

3.834

0.076

0.6074

0.0752

MP

Li4Cr3Fe3(WO8)2

data_[Li4Cr3Fe3W2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

1.373

0.054

0.3756

0.0577

MP

LiMnOF2

data_[Li8Mn8O8F16] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.9012] _cell_length_b [5.2528] ...

0.412

0.084

0.1802

0.0813

MP

CsTb2Cl7

data_[Cs4Tb8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9698] _cell_length_b [7.0624] _cell_length_c [12.7727] ...

4.542

0.0

0.6492

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 [P6_322] _cell_length_a [5.1109] _cell_length_b [5.1109] _cell_length_c [8.6267] _cell_angle_alpha [90.0000] _cell_a...

5.438

0.011

0.6942

0.0164

MP

CaFe2Cu3(SbO6)2

data_[Ca2Fe4Cu6Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length...

0.981

0.055

0.3114

0.0585

MP

CdSbS2Cl

data_[Cd4Sb4S8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7426] _cell_length_b [3.948...

1.637

0.007

0.4119

0.0115

MP

Sb5IO7

data_[Sb10I2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [6.9474] _cell_length_b [6.9474] _cell_length_c [12.9769] _ce...

2.452

0.023

0.5011

0.0295

MP

Li2MnV3O8

data_[Li8Mn4V12O32] 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 [P2_13] _cell_length_a [8.5022] _cell_length_b [8.50...

1.587

0.009

0.4054

0.014

MP

Ca8Mn6Al2O23

data_[Ca32Mn24Al8O92] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.6785] _cell_length_b [10....

0.242

0.065

0.1242

0.0667

MP

NaPr2Ti2MnO9

data_[Na4Pr8Ti8Mn4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 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 [P1] _cell_length_a...

0.792

0.028

0.2743

0.0345

MP

As2O5

data_[As8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.7159] _cell_length_b [8.6909] _cell_length_c [8.8156] _cell_angle_alpha [90.0000] _c...

1.426

0.0

0.3833

0.0

MP

NaPbN

data_[Na4Pb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.5001] _cell_length_b [3.4879] _cell_length_c [6.2717] _cel...

0.795

0.259

0.2749

0.1881

MP

ZrCrAgS4

data_[Zr4Cr4Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.6235] _cell_length_b [11...

0.419

0.11

0.1823

0.0999

MP

K2PdBr6

data_[K8Pd4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5845] _cell_length_b [10.5845] _cell_length_c [10.5845] ...

0.508

0.0

0.2072

0.0

MP

Mg30TiNiO32

data_[Mg30Ti1Ni1O32] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5052] _cell_length_b [8...

0.632

0.058

0.2385

0.061

MP

KBiSe2

data_[K4Bi4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.1753] _cell_length_b [6.1753] _cell_length_c [12.8710] ...

0.813

0.054

0.2787

0.0577

MP

H2

data_[H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.2100] _cell_length_b [5.2100] _cell_length_c [5.2100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...

7.422

2.332

0.7732

0.7062

MP

K3Nd3I10

data_[K6Nd6I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.1030] _cell_length_b [14.4696] _cell_length_c [9.9993] _cell...

0.084

0.078

0.0563

0.0768

MP

Ca2Al2O5

data_[Ca8Al8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.4922] _cell_length_b [5.4646] _cell_length_c [5.2855] _ce...

3.566

0.023

0.5897

0.0295

MP

V2CdP2O9

data_[V8Cd4P8O36] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.5605] _cell_length_b [6.4029]...

1.481

0.0

0.391

0.0

MP

TlP(HO2)2

data_[Tl8P8H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1420] _cell_length_b [6.629...

3.97

0.0

0.6159

0.0

MP

Li3(NiO2)5

data_[Li6Ni10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4708] _cell_length_b [7.4825] _cell_length_c [7.5689] _cell...

0.488

0.034

0.2018

0.0402

MP

CsCa2Nb3O10

data_[Cs8Ca16Nb24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [31.0314] _cell_length_b [7...

2.069

0.0

0.4627

0.0

MP

K2Zn(H2N)4

data_[K4Zn2H16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9321] _cell_length_b [7.5002] _...

1.98

0.0

0.4529

0.0

MP

Rb2CoH12(SO7)2

data_[Rb4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 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 [P2_1/c] _cell_length_...

3.317

0.018

0.5722

0.0243

MP

Sr2LuBiO6

data_[Sr4Lu2Bi2O12] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9067] _cell_length_b [6....

1.919

0.0

0.4461

0.0

MP

Li4Fe(BO3)2

data_[Li8Fe2B4O12] 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 [Pnnm] _cell_length_a [7.8431] _cell_length_b [9.3101...

4.006

0.02

0.6181

0.0264

MP

Ba3NaMn4Si6O23

data_[Ba12Na4Mn16Si24O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 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 [Pnma] _cell_len...

0.116

0.16

0.0721

0.1324

MP

Ga(BiCl)4

data_[Ga12Bi48Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [18.2966] _cell_length_b [18.2966] _cell_length_c [13.493...

1.422

0.0

0.3827

0.0

MP

Li4CrF6

data_[Li8Cr2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9691] _cell_length_b [4.9602] _cell_length_c [10.3552] _...

3.017

0.043

0.5496

0.0483

MP

Pr2PbS4

data_[Pr8Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7487] _cell_length_b [8.7487] _cell_length_c [8.7298] _ce...

2.112

0.027

0.4673

0.0335

MP

ZrZnAu2

data_[Zr2Zn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.7601] _cell_length_b [11.4688] _cell_length_c [16.2190] ...

0.696

2.006

0.2534

0.6575

MP

SrLa9MgGa9O29

data_[Sr1La9Mg1Ga9O29] 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 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

2.078

0.084

0.4636

0.0813

MP

SnPSe3

data_[Sn4P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9595] _cell_length_b [7.8951] _cell_length_c [11.9939] _...

1.349

0.003

0.3721

0.0058

MP

Rb9Fe2Se7

data_[Rb36Fe8Se28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [13.7682] _cell_length_b [13.7682] _cell_length_c [13.768...

0.217

0.136

0.1148

0.1172

MP

CsTm2Cl7

data_[Cs4Tm8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8712] _cell_length_b [6.9732] _cell_length_c [12.5739] ...

4.639

0.0

0.6544

0.0

MP

Zn3(AsO3)2

data_[Zn12As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3908] _cell_length_b [5.2881] _cell_length_c [16.1097] ...

3.502

0.011

0.5853

0.0164

MP

Ti3PbO7

data_[Ti6Pb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6805] _cell_length_b [3.8365] _cell_length_c [10.8338] _...

1.983

0.001

0.4533

0.0024

MP

ScBr3

data_[Sc2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [10.3227] _cell_length_b [10.3227] _cell_length_c [3.5205] _cell_angle_alpha [90.0000] _...

2.226

0.0

0.4791

0.0