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	Sr3Tm2(GeO4)3	data_[Sr24Tm16Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.1643] _cell_length_b ...	3.163	0.0	0.5608	0.0
MP	RbNaLi6(SiO4)2	data_[Rb4Na4Li24Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_lengt...	4.75	0.0	0.6603	0.0
MP	CaSnS3	data_[Ca6Sn6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.8942] _cell_length_b [7.0259] _cell_length_c [12.5514] _ce...	0.684	0.182	0.2506	0.1456
MP	LaNd(CoO3)2	data_[La2Nd2Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.7890] _cell_length_b [5....	1.078	0.0	0.3287	0.0
MP	K2ZrS2(O5F)2	data_[K8Zr4S8O40F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	0.191	0.21	0.1046	0.1617
MP	Cs2CoH12(SO7)2	data_[Cs4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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_...	2.874	0.0	0.5381	0.0
MP	Si	data_[Si58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [10.0184] _cell_length_b [10.0184] _cell_length_c [16.1168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_a...	0.893	0.144	0.2947	0.1224
MP	Ta12Al4CoC	data_[Ta96Al32Co8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [30.5103] _cell_length_b [3...	0.045	4.325	0.0347	0.9188
MP	Ca3WO6	data_[Ca6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6033] _cell_length_b [5.8734] _cell_length_c [9.8354] _cel...	3.559	0.025	0.5892	0.0315
MP	TbP2H9O11	data_[Tb4P8H36O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [6.6193] _cell_length_b [11.50...	5.405	0.027	0.6927	0.0335
MP	LiSc2Ga	data_[Li2Sc4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4366] _cell_length_b [11.7059] _cell_length_c [16.0659] ...	0.241	2.454	0.1239	0.723
MP	Li5Mn2Ni3O10	data_[Li5Mn2Ni3O10] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0774] _cell_length_b [5.099...	0.182	0.015	0.1009	0.021
MP	PrIO	data_[Pr2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [4.1245] _cell_length_b [4.1245] _cell_length_c [9.8902] _cell...	3.658	0.0	0.5959	0.0
MP	K2TiF5	data_[K32Ti16F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.5893] _cell_length_b [13.0901] _cell_length_c [20.9801] _c...	0.087	0.024	0.0579	0.0305
MP	Li3V2(PO4)3	data_[Li24V16P24O96] 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 [C2] _cell_length_a [14.4289] _cell_length_b [13.318...	1.526	0.056	0.3972	0.0594
MP	Rb3GaP6(HO3)6	data_[Rb9Ga3P18H18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 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 [R-3] _cell_length_a ...	0.484	0.512	0.2007	0.3004
MP	LiVP2O7	data_[Li2V2P4O14] 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 [C2] _cell_length_a [6.5990] _cell_length_b [8.2927] _c...	1.889	0.007	0.4426	0.0115
MP	TlPbI3	data_[Tl4Pb4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6977] _cell_length_b [15.4442] _cell_length_c [12.0085] _c...	2.143	0.011	0.4705	0.0164
MP	SrAsH3O5	data_[Sr8As8H24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [Pbca] _cell_length_a [7.6003] _cell_length_b [8.515...	4.117	0.01	0.6248	0.0152
MP	Ba3Ga2(Ge2O7)2	data_[Ba3Ga2Ge4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.7098] _cell_length_b [8.70...	2.259	0.032	0.4824	0.0383
MP	SrCN2	data_[Sr4C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5661] _cell_length_b [4.0015] _cell_length_c [5.4382] _cell_...	3.603	0.0	0.5922	0.0
MP	Mn5O3F5	data_[Mn10O6F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.1121] _cell_length_b [6.3689] _cell_length_c [6.3217] _cell_...	0.712	0.098	0.257	0.0914
MP	Li2FePCO7	data_[Li4Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5....	2.094	0.174	0.4653	0.1408
MP	Rb2CO3	data_[Rb8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6185] _cell_length_b [6.0358] _cell_length_c [10.1263] _cell...	3.265	0.005	0.5684	0.0088
MP	Rb2Ag2Sn(PSe3)3	data_[Rb8Ag8Sn4P12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 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_len...	1.597	0.0	0.4067	0.0
MP	MnGaH4O2F5	data_[Mn4Ga4H16O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a ...	3.02	0.0	0.5498	0.0
MP	BaCrN2	data_[Ba8Cr8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8817] _cell_length_b [11.5220] _cell_length_c [7.8234] _ce...	0.01	0.0	0.0106	0.0
MP	LiMnF3	data_[Li18Mn18F54] 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 [R-3c] _cell_length_a [5.9750] _cell_length_b [5.9750] _cell_length_c [34.9299] _...	3.795	0.054	0.6049	0.0577
MP	Mn6OF11	data_[Mn12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.2607] _cell_length_b [5.2848] _cell_length_c [15.7652] _cell_...	0.198	0.089	0.1074	0.0849
MP	PrNiBi	data_[Pr4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6518] _cell_length_b [6.6518] _cell_length_c [6.6518] _c...	0.334	0.0	0.156	0.0
MP	K2MoS4	data_[K8Mo4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5896] _cell_length_b [6.9802] _cell_length_c [12.4269] _cell...	1.413	0.0	0.3814	0.0
MP	B(HC)2	data_[B6H12C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3289] _cell_length_b [9.1233] _cell_length_c [11.0166] _cell_a...	0.182	0.828	0.1009	0.4064
MP	Ni(C2N3)2	data_[Ni2C8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.0492] _cell_length_b [7.0598] _cell_length_c [7.2698] _cell_...	0.937	0.199	0.3032	0.1555
MP	Ba4Ti13O30	data_[Ba16Ti52O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.2774] _cell_length_b [9.9820] _cell_length_c [14.2074]...	2.529	0.0	0.5082	0.0
MP	KSbF6	data_[K2Sb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.2729] _cell_length_b [5.2729] _cell_length_c [10.2537] _...	4.933	0.004	0.6698	0.0073
MP	MgCl2	data_[Mg4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [9.5543] _cell_length_b [7.8358] _cell_length_c [4.2475] _cell_angle_alpha [90.0000] _cell_a...	3.586	0.199	0.5911	0.1555
MP	Na4B4Sb2SO16	data_[Na32B32Sb16S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length...	1.91	0.058	0.445	0.061
MP	LiMnP2O7	data_[Li8Mn8P16O56] 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 [Pc] _cell_length_a [11.1875] _cell_length_b [9.7321...	0.612	0.064	0.2337	0.0659
MP	N2	data_[N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.5777] _cell_length_b [5.5777] _cell_length_c [5.5777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...	2.991	4.688	0.5475	0.9477
MP	Li2Fe3(Si3O8)2	data_[Li4Fe6Si12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0203] _cell_length_b [9.75...	2.97	0.053	0.5458	0.0569
MP	LiPr2C2N4F3	data_[Li4Pr8C8N16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...	3.674	0.0	0.597	0.0
MP	K4Rb2Co2O5	data_[K8Rb4Co4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.8020] _cell_length_b [6....	1.094	0.0	0.3315	0.0
MP	H12C4N2O9	data_[H48C16N8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0258] _cell_length_b [11.290...	3.301	0.059	0.5711	0.0618
MP	BaCdS2	data_[Ba4Cd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4626] _cell_length_b [4.2259] _cell_length_c [14.2638] _cel...	1.738	0.02	0.4246	0.0264
MP	Hg(TeO3)2	data_[Hg4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5729] _cell_length_b [12.8049] _cell_length_c [8.6707] _...	1.915	0.086	0.4456	0.0827
MP	V2Ag4O7	data_[V32Ag64O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.9951] _cell_length_b [14.1195] _cell_length_c [19.0578] ...	1.206	0.044	0.35	0.0492
MP	Cu2OF2	data_[Cu16O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.3937] _cell_length_b [8.4408] _cell_length_c [8.4436] _cell_a...	0.102	0.068	0.0654	0.069
MP	AgS2(O3F)2	data_[Ag4S8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6117] _cell_length_b [8.044...	0.188	0.0	0.1034	0.0
MP	CaSeO3	data_[Ca4Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4921] _cell_length_b [8.4465] _cell_length_c [5.4607] _cel...	4.263	0.022	0.6334	0.0285
MP	Bi2O3	data_[Bi2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8789] _cell_length_b [3.8789] _cell_length_c [6.0227] _cell_angle_alpha [90.0000] _cell_an...	1.122	0.085	0.3362	0.082
MP	W(BrO)2	data_[W2Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [8.8239] _cell_length_b [3.8696] _cell_length_c [7.7078] _cell...	0.893	0.066	0.2947	0.0675
MP	CaH4SO6	data_[Ca4H16S4O24] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4107] _cell_length_b [15.0855...	5.688	0.017	0.7056	0.0232
MP	Na2TmPCO7	data_[Na4Tm2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	4.601	0.024	0.6524	0.0305
MP	Li4TiCo3O8	data_[Li8Ti2Co6O16] 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 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 [5.9234] _cell_length_b [5.949...	0.623	0.072	0.2363	0.0722
MP	BAs	data_[B4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.8193] _cell_length_b [4.8193] _cell_length_c [4.8193] _cell_angle_alpha [90.0000] _cell_an...	1.204	0.08	0.3497	0.0783
MP	CrN2	data_[Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.2682] _cell_length_b [5.9649] _cell_length_c [5.5804] _cell_angle_alpha [90.0000] _cell_angle...	0.033	0.585	0.0272	0.3275
MP	RbLu(SO4)2	data_[Rb2Lu2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.9052] _cell_length_b [5.1168...	5.884	0.0	0.7141	0.0
MP	Sb3ClO4	data_[Sb6Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.6762] _cell_length_b [5.5265] _cell_length_c [5.7341] _cell...	2.681	0.002	0.5218	0.0042
MP	AsPHBr3OF6	data_[As4P4H4Br12O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...	3.563	0.068	0.5895	0.069
MP	Li7Eu3(MoO4)8	data_[Li7Eu3Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9177] _cell_length_b [10.099...	0.071	0.249	0.0495	0.1829
MP	Os(SCl4)6	data_[Os2S12Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0213] _cell_length_b [23.3067] _cell_length_c [15.4114] ...	0.022	0.335	0.0198	0.2255
MP	Co3C10O9	data_[Co18C60O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [9.7031] _cell_length_b [9.7031] _cell_length_c [25.7598] _...	1.716	0.484	0.4219	0.2895
MP	MnZn3(FeO2)8	data_[Mn1Zn3Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [6.0792] _cell_length_b [6.0...	1.336	0.018	0.3701	0.0243
MP	KRb2MoF6	data_[K4Rb8Mo4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2759] _cell_length_b [9.275...	3.626	0.0	0.5938	0.0
MP	La2ZrSe5	data_[La8Zr4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3204] _cell_length_b [8.4963] _cell_length_c [7.8522] _...	0.831	0.0	0.2824	0.0
MP	Al2ZnS4	data_[Al4Zn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.6961] _cell_length_b [3.6961] _cell_length_c [23.8058] _c...	0.412	0.113	0.1802	0.1019
MP	LuMg149	data_[Lu1Mg149] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [16.0095] _cell_length_b [16.0095] _cell_length_c [15.6442] _cell_angle_alpha [90.0000] _...	0.325	0.004	0.1531	0.0073
MP	Li2Nb6NiO18	data_[Li4Nb12Ni2O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6566] _cell_length_b [8.961...	1.276	0.076	0.361	0.0752
MP	Mg30SiCO32	data_[Mg30Si1C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4617] _cell_length_b [8.4...	1.038	0.162	0.3217	0.1336
MP	Rb9Co2S7	data_[Rb36Co8S28] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [13.2603] _cell_length_b [13.2603] _cell_length_c [13.2603]...	0.0	0.019	0.0	0.0254
MP	Li9Mn2P4HO18	data_[Li36Mn8P16H4O72] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a...	1.076	0.066	0.3284	0.0675
MP	Li6Fe5O12	data_[Li12Fe10O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1264] _cell_length_b [8.8347] _cell_length_c [9.9061] _cel...	0.142	0.06	0.0839	0.0626
MP	NpF6	data_[Np4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2946] _cell_length_b [9.3288] _cell_length_c [5.4123] _cell_angle_alpha [90.0000] _cell_a...	1.155	0.0	0.3417	0.0
MP	Li5Mn2(PO4)3	data_[Li20Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9478] _cell_length_b [8.9987...	3.816	0.093	0.6062	0.0879
MP	P3Pb5O12F	data_[P6Pb10O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9056] _cell_length_b [9.9056]...	3.688	0.009	0.5979	0.014
MP	Sm(ClO4)3	data_[Sm2Cl6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.3821] _cell_length_b [9.3821] _cell_length_c [5.8201] _c...	4.93	0.011	0.6696	0.0164
MP	CsAu(SO4)2	data_[Cs4Au4S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 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_a [10.5507] _cell_length_b [9.3...	1.593	0.0	0.4061	0.0
MP	Ge2Bi2Te5	data_[Ge6Bi6Te15] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3234] _cell_length_b [4.3234] _cell_length_c [57.1945] _c...	0.056	0.02	0.0412	0.0264
MP	SrMg30ZnO32	data_[Sr1Mg30Zn1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6039] _cell_length_b [8...	3.98	0.041	0.6165	0.0465
MP	Li2MnV3O8	data_[Li6Mn3V9O24] 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 [R3m] _cell_length_a [5.9599] _cell_length_b [5.9599]...	1.238	0.033	0.3551	0.0392
MP	CrP2H14(NO3)3	data_[Cr4P8H56N12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	3.75	0.033	0.602	0.0392
MP	SiH8(CBr)4	data_[Si2H16C8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [9.2430] _cell_length_b [9.2...	4.243	0.273	0.6323	0.1953
MP	GaCl3	data_[Ga4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5016] _cell_length_b [7.4860] _cell_length_c [7.4460] _cell_angle_alpha [90.0000] _cell...	4.178	0.0	0.6285	0.0
MP	K2ThF6	data_[K2Th1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6807] _cell_length_b [6.6807] _cell_length_c [3.8578] _cell_...	6.381	0.0	0.7347	0.0
MP	Nd(BO2)3	data_[Nd16B48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.3483] _cell_length_b [7.5479] _cell_length_c [12.5662] _c...	5.29	0.0	0.6873	0.0
MP	Co(HO)2	data_[Co1H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0753] _cell_length_b [3.2590] _cell_length_c [5.0361] _cell_ang...	2.377	0.071	0.494	0.0714
MP	Ho2CdSe4	data_[Ho16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.7749] _cell_length_b [11.7749] _cell_length_c [11.774...	0.604	0.011	0.2317	0.0164
MP	NaZr2FeF11	data_[Na2Zr4Fe2F22] 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 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2845] _cell_length_b [6.87...	3.418	0.0	0.5795	0.0
MP	Li2Al2Si4HO14	data_[Li2Al2Si4H1O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	0.493	0.161	0.2031	0.133
MP	Ba5Lu8Ni4O21	data_[Ba10Lu16Ni8O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.6076] _cell_length_b [1...	1.478	0.162	0.3906	0.1336
MP	RbMg30CoO32	data_[Rb1Mg30Co1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6224] _cell_length_b [8...	1.905	0.076	0.4445	0.0752
MP	Sr2P6O17	data_[Sr4P12O34] 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 [P2_1] _cell_length_a [7.3064] _cell_length_b [13.5336] _cell_length_c [7.3463] _cel...	5.556	0.0	0.6996	0.0
MP	Cr2ReMo	data_[Cr4Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1535] _cell_length_b [10.3166] _cell_length_c [14.5698] ...	0.203	4.201	0.1094	0.9085
MP	CuH12C3S3N6Cl	data_[Cu8H96C24S24N48Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group...	2.764	0.022	0.5289	0.0285
MP	GaTeCl	data_[Ga4Te4Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9831] _cell_length_b [15.9060] _cell_length_c [4.1614] _c...	2.17	0.0	0.4733	0.0
MP	Ca2Si3PbO9	data_[Ca4Si6Pb2O18] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7820] _cell_length_b [6.830...	4.382	0.002	0.6403	0.0042
MP	TlAs5PbS9	data_[Tl8As40Pb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.3096] _cell_length_b [11....	1.572	0.0	0.4034	0.0
MP	RbAsOF4	data_[Rb4As4O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [P2_1/c] _cell_length_a [5.5029] _cell_length_b [6.10...	3.74	0.0	0.6013	0.0
MP	Cu3P(SeS)2	data_[Cu6P2Se4S4] 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 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4177] _cell_length_b [6.556...	0.421	0.019	0.1828	0.0254
MP	SrLa7TiGa7O24	data_[Sr4La28Ti4Ga28O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length...	2.508	0.015	0.5063	0.021

MP

Sr3Tm2(GeO4)3

data_[Sr24Tm16Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.1643] _cell_length_b ...

3.163

0.0

0.5608

0.0

MP

RbNaLi6(SiO4)2

data_[Rb4Na4Li24Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_lengt...

4.75

0.0

0.6603

0.0

MP

CaSnS3

data_[Ca6Sn6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.8942] _cell_length_b [7.0259] _cell_length_c [12.5514] _ce...

0.684

0.182

0.2506

0.1456

MP

LaNd(CoO3)2

data_[La2Nd2Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.7890] _cell_length_b [5....

1.078

0.0

0.3287

0.0

MP

K2ZrS2(O5F)2

data_[K8Zr4S8O40F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...

0.191

0.21

0.1046

0.1617

MP

Cs2CoH12(SO7)2

data_[Cs4Co2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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_...

2.874

0.0

0.5381

0.0

MP

Si

data_[Si58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [10.0184] _cell_length_b [10.0184] _cell_length_c [16.1168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_a...

0.893

0.144

0.2947

0.1224

MP

Ta12Al4CoC

data_[Ta96Al32Co8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [30.5103] _cell_length_b [3...

0.045

4.325

0.0347

0.9188

MP

Ca3WO6

data_[Ca6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6033] _cell_length_b [5.8734] _cell_length_c [9.8354] _cel...

3.559

0.025

0.5892

0.0315

MP

TbP2H9O11

data_[Tb4P8H36O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [6.6193] _cell_length_b [11.50...

5.405

0.027

0.6927

0.0335

MP

LiSc2Ga

data_[Li2Sc4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4366] _cell_length_b [11.7059] _cell_length_c [16.0659] ...

0.241

2.454

0.1239

0.723

MP

Li5Mn2Ni3O10

data_[Li5Mn2Ni3O10] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0774] _cell_length_b [5.099...

0.182

0.015

0.1009

0.021

MP

PrIO

data_[Pr2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [4.1245] _cell_length_b [4.1245] _cell_length_c [9.8902] _cell...

3.658

0.0

0.5959

0.0

MP

K2TiF5

data_[K32Ti16F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.5893] _cell_length_b [13.0901] _cell_length_c [20.9801] _c...

0.087

0.024

0.0579

0.0305

MP

Li3V2(PO4)3

data_[Li24V16P24O96] 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 [C2] _cell_length_a [14.4289] _cell_length_b [13.318...

1.526

0.056

0.3972

0.0594

MP

Rb3GaP6(HO3)6

data_[Rb9Ga3P18H18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 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 [R-3] _cell_length_a ...

0.484

0.512

0.2007

0.3004

MP

LiVP2O7

data_[Li2V2P4O14] 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 [C2] _cell_length_a [6.5990] _cell_length_b [8.2927] _c...

1.889

0.007

0.4426

0.0115

MP

TlPbI3

data_[Tl4Pb4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6977] _cell_length_b [15.4442] _cell_length_c [12.0085] _c...

2.143

0.011

0.4705

0.0164

MP

SrAsH3O5

data_[Sr8As8H24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [Pbca] _cell_length_a [7.6003] _cell_length_b [8.515...

4.117

0.01

0.6248

0.0152

MP

Ba3Ga2(Ge2O7)2

data_[Ba3Ga2Ge4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.7098] _cell_length_b [8.70...

2.259

0.032

0.4824

0.0383

MP

SrCN2

data_[Sr4C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5661] _cell_length_b [4.0015] _cell_length_c [5.4382] _cell_...

3.603

0.0

0.5922

0.0

MP

Mn5O3F5

data_[Mn10O6F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.1121] _cell_length_b [6.3689] _cell_length_c [6.3217] _cell_...

0.712

0.098

0.257

0.0914

MP

Li2FePCO7

data_[Li4Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5....

2.094

0.174

0.4653

0.1408

MP

Rb2CO3

data_[Rb8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6185] _cell_length_b [6.0358] _cell_length_c [10.1263] _cell...

3.265

0.005

0.5684

0.0088

MP

Rb2Ag2Sn(PSe3)3

data_[Rb8Ag8Sn4P12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 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_len...

1.597

0.0

0.4067

0.0

MP

MnGaH4O2F5

data_[Mn4Ga4H16O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a ...

3.02

0.0

0.5498

0.0

MP

BaCrN2

data_[Ba8Cr8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8817] _cell_length_b [11.5220] _cell_length_c [7.8234] _ce...

0.01

0.0

0.0106

0.0

MP

LiMnF3

data_[Li18Mn18F54] 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 [R-3c] _cell_length_a [5.9750] _cell_length_b [5.9750] _cell_length_c [34.9299] _...

3.795

0.054

0.6049

0.0577

MP

Mn6OF11

data_[Mn12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.2607] _cell_length_b [5.2848] _cell_length_c [15.7652] _cell_...

0.198

0.089

0.1074

0.0849

MP

PrNiBi

data_[Pr4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6518] _cell_length_b [6.6518] _cell_length_c [6.6518] _c...

0.334

0.0

0.156

0.0

MP

K2MoS4

data_[K8Mo4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5896] _cell_length_b [6.9802] _cell_length_c [12.4269] _cell...

1.413

0.0

0.3814

0.0

MP

B(HC)2

data_[B6H12C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3289] _cell_length_b [9.1233] _cell_length_c [11.0166] _cell_a...

0.182

0.828

0.1009

0.4064

MP

Ni(C2N3)2

data_[Ni2C8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.0492] _cell_length_b [7.0598] _cell_length_c [7.2698] _cell_...

0.937

0.199

0.3032

0.1555

MP

Ba4Ti13O30

data_[Ba16Ti52O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.2774] _cell_length_b [9.9820] _cell_length_c [14.2074]...

2.529

0.0

0.5082

0.0

MP

KSbF6

data_[K2Sb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.2729] _cell_length_b [5.2729] _cell_length_c [10.2537] _...

4.933

0.004

0.6698

0.0073

MP

MgCl2

data_[Mg4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [9.5543] _cell_length_b [7.8358] _cell_length_c [4.2475] _cell_angle_alpha [90.0000] _cell_a...

3.586

0.199

0.5911

0.1555

MP

Na4B4Sb2SO16

data_[Na32B32Sb16S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length...

1.91

0.058

0.445

0.061

MP

LiMnP2O7

data_[Li8Mn8P16O56] 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 [Pc] _cell_length_a [11.1875] _cell_length_b [9.7321...

0.612

0.064

0.2337

0.0659

MP

N2

data_[N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.5777] _cell_length_b [5.5777] _cell_length_c [5.5777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...

2.991

4.688

0.5475

0.9477

MP

Li2Fe3(Si3O8)2

data_[Li4Fe6Si12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0203] _cell_length_b [9.75...

2.97

0.053

0.5458

0.0569

MP

LiPr2C2N4F3

data_[Li4Pr8C8N16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...

3.674

0.0

0.597

0.0

MP

K4Rb2Co2O5

data_[K8Rb4Co4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.8020] _cell_length_b [6....

1.094

0.0

0.3315

0.0

MP

H12C4N2O9

data_[H48C16N8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0258] _cell_length_b [11.290...

3.301

0.059

0.5711

0.0618

MP

BaCdS2

data_[Ba4Cd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4626] _cell_length_b [4.2259] _cell_length_c [14.2638] _cel...

1.738

0.02

0.4246

0.0264

MP

Hg(TeO3)2

data_[Hg4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5729] _cell_length_b [12.8049] _cell_length_c [8.6707] _...

1.915

0.086

0.4456

0.0827

MP

V2Ag4O7

data_[V32Ag64O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.9951] _cell_length_b [14.1195] _cell_length_c [19.0578] ...

1.206

0.044

0.35

0.0492

MP

Cu2OF2

data_[Cu16O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.3937] _cell_length_b [8.4408] _cell_length_c [8.4436] _cell_a...

0.102

0.068

0.0654

0.069

MP

AgS2(O3F)2

data_[Ag4S8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6117] _cell_length_b [8.044...

0.188

0.0

0.1034

0.0

MP

CaSeO3

data_[Ca4Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4921] _cell_length_b [8.4465] _cell_length_c [5.4607] _cel...

4.263

0.022

0.6334

0.0285

MP

Bi2O3

data_[Bi2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8789] _cell_length_b [3.8789] _cell_length_c [6.0227] _cell_angle_alpha [90.0000] _cell_an...

1.122

0.085

0.3362

0.082

MP

W(BrO)2

data_[W2Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [8.8239] _cell_length_b [3.8696] _cell_length_c [7.7078] _cell...

0.893

0.066

0.2947

0.0675

MP

CaH4SO6

data_[Ca4H16S4O24] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4107] _cell_length_b [15.0855...

5.688

0.017

0.7056

0.0232

MP

Na2TmPCO7

data_[Na4Tm2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

4.601

0.024

0.6524

0.0305

MP

Li4TiCo3O8

data_[Li8Ti2Co6O16] 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 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 [5.9234] _cell_length_b [5.949...

0.623

0.072

0.2363

0.0722

MP

BAs

data_[B4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.8193] _cell_length_b [4.8193] _cell_length_c [4.8193] _cell_angle_alpha [90.0000] _cell_an...

1.204

0.08

0.3497

0.0783

MP

CrN2

data_[Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.2682] _cell_length_b [5.9649] _cell_length_c [5.5804] _cell_angle_alpha [90.0000] _cell_angle...

0.033

0.585

0.0272

0.3275

MP

RbLu(SO4)2

data_[Rb2Lu2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.9052] _cell_length_b [5.1168...

5.884

0.0

0.7141

0.0

MP

Sb3ClO4

data_[Sb6Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.6762] _cell_length_b [5.5265] _cell_length_c [5.7341] _cell...

2.681

0.002

0.5218

0.0042

MP

AsPHBr3OF6

data_[As4P4H4Br12O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...

3.563

0.068

0.5895

0.069

MP

Li7Eu3(MoO4)8

data_[Li7Eu3Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9177] _cell_length_b [10.099...

0.071

0.249

0.0495

0.1829

MP

Os(SCl4)6

data_[Os2S12Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0213] _cell_length_b [23.3067] _cell_length_c [15.4114] ...

0.022

0.335

0.0198

0.2255

MP

Co3C10O9

data_[Co18C60O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [9.7031] _cell_length_b [9.7031] _cell_length_c [25.7598] _...

1.716

0.484

0.4219

0.2895

MP

MnZn3(FeO2)8

data_[Mn1Zn3Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [6.0792] _cell_length_b [6.0...

1.336

0.018

0.3701

0.0243

MP

KRb2MoF6

data_[K4Rb8Mo4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2759] _cell_length_b [9.275...

3.626

0.0

0.5938

0.0

MP

La2ZrSe5

data_[La8Zr4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3204] _cell_length_b [8.4963] _cell_length_c [7.8522] _...

0.831

0.0

0.2824

0.0

MP

Al2ZnS4

data_[Al4Zn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.6961] _cell_length_b [3.6961] _cell_length_c [23.8058] _c...

0.412

0.113

0.1802

0.1019

MP

LuMg149

data_[Lu1Mg149] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [16.0095] _cell_length_b [16.0095] _cell_length_c [15.6442] _cell_angle_alpha [90.0000] _...

0.325

0.004

0.1531

0.0073

MP

Li2Nb6NiO18

data_[Li4Nb12Ni2O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6566] _cell_length_b [8.961...

1.276

0.076

0.361

0.0752

MP

Mg30SiCO32

data_[Mg30Si1C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4617] _cell_length_b [8.4...

1.038

0.162

0.3217

0.1336

MP

Rb9Co2S7

data_[Rb36Co8S28] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [13.2603] _cell_length_b [13.2603] _cell_length_c [13.2603]...

0.0

0.019

0.0

0.0254

MP

Li9Mn2P4HO18

data_[Li36Mn8P16H4O72] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a...

1.076

0.066

0.3284

0.0675

MP

Li6Fe5O12

data_[Li12Fe10O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1264] _cell_length_b [8.8347] _cell_length_c [9.9061] _cel...

0.142

0.06

0.0839

0.0626

MP

NpF6

data_[Np4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2946] _cell_length_b [9.3288] _cell_length_c [5.4123] _cell_angle_alpha [90.0000] _cell_a...

1.155

0.0

0.3417

0.0

MP

Li5Mn2(PO4)3

data_[Li20Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9478] _cell_length_b [8.9987...

3.816

0.093

0.6062

0.0879

MP

P3Pb5O12F

data_[P6Pb10O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9056] _cell_length_b [9.9056]...

3.688

0.009

0.5979

0.014

MP

Sm(ClO4)3

data_[Sm2Cl6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.3821] _cell_length_b [9.3821] _cell_length_c [5.8201] _c...

4.93

0.011

0.6696

0.0164

MP

CsAu(SO4)2

data_[Cs4Au4S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 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_a [10.5507] _cell_length_b [9.3...

1.593

0.0

0.4061

0.0

MP

Ge2Bi2Te5

data_[Ge6Bi6Te15] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3234] _cell_length_b [4.3234] _cell_length_c [57.1945] _c...

0.056

0.02

0.0412

0.0264

MP

SrMg30ZnO32

data_[Sr1Mg30Zn1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6039] _cell_length_b [8...

3.98

0.041

0.6165

0.0465

MP

Li2MnV3O8

data_[Li6Mn3V9O24] 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 [R3m] _cell_length_a [5.9599] _cell_length_b [5.9599]...

1.238

0.033

0.3551

0.0392

MP

CrP2H14(NO3)3

data_[Cr4P8H56N12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

3.75

0.033

0.602

0.0392

MP

SiH8(CBr)4

data_[Si2H16C8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [9.2430] _cell_length_b [9.2...

4.243

0.273

0.6323

0.1953

MP

GaCl3

data_[Ga4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5016] _cell_length_b [7.4860] _cell_length_c [7.4460] _cell_angle_alpha [90.0000] _cell...

4.178

0.0

0.6285

0.0

MP

K2ThF6

data_[K2Th1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6807] _cell_length_b [6.6807] _cell_length_c [3.8578] _cell_...

6.381

0.0

0.7347

0.0

MP

Nd(BO2)3

data_[Nd16B48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.3483] _cell_length_b [7.5479] _cell_length_c [12.5662] _c...

5.29

0.0

0.6873

0.0

MP

Co(HO)2

data_[Co1H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.0753] _cell_length_b [3.2590] _cell_length_c [5.0361] _cell_ang...

2.377

0.071

0.494

0.0714

MP

Ho2CdSe4

data_[Ho16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.7749] _cell_length_b [11.7749] _cell_length_c [11.774...

0.604

0.011

0.2317

0.0164

MP

NaZr2FeF11

data_[Na2Zr4Fe2F22] 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 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2845] _cell_length_b [6.87...

3.418

0.0

0.5795

0.0

MP

Li2Al2Si4HO14

data_[Li2Al2Si4H1O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

0.493

0.161

0.2031

0.133

MP

Ba5Lu8Ni4O21

data_[Ba10Lu16Ni8O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.6076] _cell_length_b [1...

1.478

0.162

0.3906

0.1336

MP

RbMg30CoO32

data_[Rb1Mg30Co1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6224] _cell_length_b [8...

1.905

0.076

0.4445

0.0752

MP

Sr2P6O17

data_[Sr4P12O34] 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 [P2_1] _cell_length_a [7.3064] _cell_length_b [13.5336] _cell_length_c [7.3463] _cel...

5.556

0.0

0.6996

0.0

MP

Cr2ReMo

data_[Cr4Re2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1535] _cell_length_b [10.3166] _cell_length_c [14.5698] ...

0.203

4.201

0.1094

0.9085

MP

CuH12C3S3N6Cl

data_[Cu8H96C24S24N48Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group...

2.764

0.022

0.5289

0.0285

MP

GaTeCl

data_[Ga4Te4Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9831] _cell_length_b [15.9060] _cell_length_c [4.1614] _c...

2.17

0.0

0.4733

0.0

MP

Ca2Si3PbO9

data_[Ca4Si6Pb2O18] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7820] _cell_length_b [6.830...

4.382

0.002

0.6403

0.0042

MP

TlAs5PbS9

data_[Tl8As40Pb8S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.3096] _cell_length_b [11....

1.572

0.0

0.4034

0.0

MP

RbAsOF4

data_[Rb4As4O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [P2_1/c] _cell_length_a [5.5029] _cell_length_b [6.10...

3.74

0.0

0.6013

0.0

MP

Cu3P(SeS)2

data_[Cu6P2Se4S4] 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 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4177] _cell_length_b [6.556...

0.421

0.019

0.1828

0.0254

MP

SrLa7TiGa7O24

data_[Sr4La28Ti4Ga28O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length...

2.508

0.015

0.5063

0.021