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	LiBO2	data_[Li4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2328] _cell_length_b [4.2328] _cell_length_c [6.5938] _cell_...	7.281	0.0	0.7683	0.0
MP	Li2VFeP2(HO5)2	data_[Li6V3Fe3P6H6O30] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	1.514	0.011	0.3956	0.0164
MP	CsAlFe3(SiO4)3	data_[Cs1Al1Fe3Si3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	2.027	0.037	0.4581	0.0429
MP	H8C2BrN	data_[H64C16Br8N8] 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 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1533] _cell_length_b [5.5616...	4.789	0.081	0.6624	0.079
MP	SrV2O6	data_[Sr4V8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8284] _cell_length_b [3.7133] _cell_length_c [12.9970] _cell...	2.804	0.001	0.5323	0.0024
MP	SiF4	data_[Si2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [5.5930] _cell_length_b [5.5930] _cell_length_c [5.5930] _cell_angle_alpha [90.0000] _cell_an...	7.717	0.0	0.7832	0.0
MP	Rb3NaH4	data_[Rb3Na1H4] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8440] _cell_length_b [5.8440] _cell_length_c [5.8440] _cel...	1.53	0.065	0.3977	0.0667
MP	Al(FeO2)2	data_[Al4Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8606] _cell_length_b [5.9978] _cell_length_c [8.4109] _cel...	1.065	0.039	0.3264	0.0447
MP	Li5Mn3O8	data_[Li10Mn6O16] 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 [P-1] _cell_length_a [5.0010] _cell_length_b [5.0848] _cell_length_c [11.8699] _ce...	0.705	0.026	0.2554	0.0325
MP	P4Ru	data_[P8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7201] _cell_length_b [4.7019] _cell_length_c [7.1537] _cell_angle_alpha [90.0000] _cell_a...	0.734	0.016	0.2618	0.0221
MP	SrV4(AgO6)2	data_[Sr2V8Ag4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [P4/nbm] _cell_length_a [10.7379] _cell_length_b [10....	2.086	0.0	0.4645	0.0
MP	Na2TbPWO8	data_[Na16Tb8P8W8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a ...	4.77	0.008	0.6614	0.0128
MP	Li2RhAu	data_[Li4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9110] _cell_length_b [10.4875] _cell_length_c [14.8402] _...	0.747	1.65	0.2647	0.5965
MP	Al2Si2Pb2O9	data_[Al8Si8Pb8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [Pbcn] _cell_length_a [6.9717] _cell_length_b [10.8...	2.825	0.014	0.534	0.0199
MP	Li6Mo2O7	data_[Li12Mo4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length_a [6.1733] _cell_length_b [8.5144] _cell_length_c [5.9740] _ce...	1.113	0.047	0.3347	0.0518
MP	LiVP2(HO4)2	data_[Li2V2P4H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a...	2.016	0.004	0.4569	0.0073
MP	Er2ThOF10	data_[Er8Th4O4F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1819] _cell_length_b [8.18...	0.969	0.189	0.3092	0.1497
MP	Mg(InTe2)2	data_[Mg2In4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.3737] _cell_length_b [6.3737] _cell_length_c [12.7329] _ce...	1.477	0.0	0.3905	0.0
MP	Li2MgCl4	data_[Li8Mg4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4119] _cell_length_b [7.4886] _cell_length_c [10.4834] _...	5.477	0.009	0.696	0.014
MP	HfPbN2	data_[Hf2Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0406] _cell_length_b [4.0406] _cell_length_c [8.0617] _ce...	0.904	0.191	0.2969	0.1509
MP	YF3	data_[Y6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [6.8576] _cell_length_b [6.8576] _cell_length_c [7.0250] _cell_angle_alpha [90.0000] _cell_ang...	7.429	0.027	0.7735	0.0335
MP	Li3Mn3FeO8	data_[Li6Mn6Fe2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8063] _cell_length_b [5.8993...	0.485	0.098	0.201	0.0914
MP	Na2Gd2B2O7	data_[Na8Gd8B8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7587] _cell_length_b [6.3...	3.061	0.0	0.553	0.0
MP	SrLaCuS3	data_[Sr4La4Cu4S12] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2306] _cell_length_b [4.1...	1.162	0.0	0.3429	0.0
MP	Ba3Nd(BO2)9	data_[Ba6Nd2B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.3240] _cell_length_b [7.3...	5.102	0.011	0.6782	0.0164
MP	B3H12CN4O	data_[B12H48C4N16O4] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2...	3.05	0.499	0.5522	0.2954
MP	BCl	data_[B8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.6907] _cell_length_b [8.6907] _cell_length_c [5.8800] _cell_angle_alpha [90.0000] _cell...	3.32	0.281	0.5724	0.1993
MP	CsNa2Fe3P4ClO14	data_[Cs4Na8Fe12P16Cl4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	3.363	0.0	0.5755	0.0
MP	WSF4	data_[W8S8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [17.6913] _cell_length_b [5.7739] _cell_length_c [9.8462] _cell...	3.318	0.142	0.5723	0.1211
MP	Ba9LiSi10C(ClO4)7	data_[Ba18Li2Si20C2Cl14O56] 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 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...	4.928	0.002	0.6695	0.0042
MP	Ba2SrTi3O9	data_[Ba4Sr2Ti6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.6444] _cell_length_b [16.9...	1.807	0.007	0.433	0.0115
MP	KAlCo(PO4)2	data_[K8Al8Co8P16O64] 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 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [1...	3.201	0.0	0.5637	0.0
MP	Lu6Ge4O17	data_[Lu12Ge8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.9600] _cell_length_b [6.8978] _cell_length_c [10.5562] _...	3.821	0.0	0.6065	0.0
MP	K3IrF6	data_[K12Ir4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0365] _cell_length_b [9.0365] _cell_length_c [9.0365] _cel...	2.567	0.038	0.5117	0.0438
MP	Na2Sn2Se5	data_[Na16Sn16Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.8706] _cell_length_b [14.3087] _cell_length_c [12.709...	1.042	0.018	0.3224	0.0243
MP	ScH16I3O8	data_[Sc4H64I12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 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 [13.2781] _cell_length_b [8.9...	2.599	0.335	0.5145	0.2255
MP	Na2Si(S2O7)3	data_[Na8Si4S24O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.7366] _cell_length_b ...	5.509	0.0	0.6975	0.0
MP	Zn3TeP2Pb3O14	data_[Zn3Te1P2Pb3O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a...	3.269	0.0	0.5687	0.0
MP	TcC5ClO5	data_[Tc4C20Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7289] _cell_length_b [11.7...	2.683	0.17	0.5219	0.1384
MP	Mn3B7ClO13	data_[Mn12B28Cl4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.7764] _cell_length_b [8....	4.208	0.0	0.6302	0.0
MP	SrH9ClO5	data_[Sr2H18Cl2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9641] _cell_length_b [7.4588...	4.619	0.017	0.6533	0.0232
MP	Na5Er4Si4O16F	data_[Na10Er8Si8O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a...	4.793	0.0	0.6626	0.0
MP	Bi2CO5	data_[Bi4C2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5975] _cell_length_b [4.5573] _cell_length_c [13.8801] _cell...	1.071	0.116	0.3275	0.104
MP	RbBiF6	data_[Rb3Bi3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.0320] _cell_length_b [8.0320] _cell_length_c [8.1603] _cell...	2.639	0.0	0.5181	0.0
MP	Mn2BeCr	data_[Mn4Be2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5974] _cell_length_b [10.2516] _cell_length_c [13.5811] _...	0.163	3.057	0.093	0.7972
MP	Bi4Se3N2	data_[Bi8Se6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.1822] _cell_length_b [15.7597] _cell_length_c [4.0345] _cel...	0.305	0.238	0.1464	0.177
MP	Fe2Cu3(Sn3Se8)2	data_[Fe2Cu3Sn6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.6767] _cell_length_b [7.72...	0.011	0.036	0.0114	0.042
MP	KPPbS4	data_[K4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.1137] _cell_length_b [6.7081]...	2.317	0.0	0.4881	0.0
MP	Na2FeH4(SO5)2	data_[Na4Fe2H8S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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_a...	1.848	0.004	0.4378	0.0073
MP	GdNb5Ag2O15	data_[Gd2Nb10Ag4O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [12.6989] _cell_length_b [...	1.917	0.076	0.4458	0.0752
MP	CaBr2	data_[Ca2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.7011] _cell_length_b [7.0033] _cell_length_c [4.3836] _cell_angle_alpha [90.0000] _cell_a...	4.53	0.0	0.6485	0.0
MP	CrCoH15N5ClO8	data_[Cr4Co4H60N20Cl4O32] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	2.377	0.378	0.494	0.2451
MP	RbPPbS4	data_[Rb4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.6590] _cell_length_b [6.801...	2.316	0.005	0.488	0.0088
MP	Ca3SnS5	data_[Ca12Sn4S20] 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 [I4/mcm] _cell_length_a [7.7038] _cell_length_b [7.7038] _cell_length_c [14.2289] ...	1.015	0.256	0.3176	0.1866
MP	Mn3VTe2(PO4)6	data_[Mn9V3Te6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...	0.485	0.086	0.201	0.0827
MP	Rb2NaAl3F12	data_[Rb4Na2Al6F24] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2074] _cell_length_b [7....	7.13	0.0	0.763	0.0
MP	Ho(BO2)3	data_[Ho16B48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0067] _cell_length_b [7.4320] _cell_length_c [12.2958] _c...	5.693	0.0	0.7058	0.0
MP	SnPS3	data_[Sn4P4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6306] _cell_length_b [7.7314] _cell_length_c [11.4074] _ce...	1.823	0.007	0.4349	0.0115
MP	BaO	data_[Ba2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7592] _cell_length_b [4.7592] _cell_length_c [3.9514] _cell_angle_alpha [90.0000] _cell_a...	2.768	0.132	0.5292	0.1146
MP	K2InSbCl6	data_[K8In4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2163] _cell_length_b [11...	1.23	0.099	0.3538	0.0922
MP	Ba2La2Ni(WO6)2	data_[Ba6La6Ni3W6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 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...	3.302	0.049	0.5711	0.0535
MP	LiMn3P3O11	data_[Li4Mn12P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0733] _cell_length_b [9....	3.441	0.087	0.5811	0.0835
MP	K3NaFeCl6	data_[K12Na4Fe4Cl24] 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 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1071] _cell_length_b [20...	0.006	0.185	0.007	0.1474
MP	Li2Ca2Si2O7	data_[Li12Ca12Si12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_122] _cell_length_a [5.1471] _cell_length_b ...	4.741	0.01	0.6598	0.0152
MP	SrSbSe2F	data_[Sr2Sb2Se4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1240] _cell_length_b [4.1...	0.12	0.011	0.074	0.0164
MP	Li2TiVO5	data_[Li4Ti2V2O10] 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 [P4/nmm] _cell_length_a [6.7144] _cell_length_b [6.71...	2.322	0.031	0.4886	0.0374
MP	SrSmGa3O7	data_[Sr4Sm4Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2901] _cell_length_b [11...	3.216	0.006	0.5648	0.0101
MP	ZnAg2SnS4	data_[Zn2Ag4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.5778] _cell_length_b [5.57...	0.218	0.0	0.1152	0.0
MP	P	data_[P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1965] _cell_length_b [9.0460] _cell_length_c [6.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2043] _cell_angle_...	3.535	0.155	0.5876	0.1293
MP	Mg3P2(HO)16	data_[Mg12P8H64O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [4.6823] _cell_length_b [27.850...	5.107	0.013	0.6784	0.0188
MP	NaInP2O7	data_[Na4In4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5900] _cell_length_b [8.35...	3.823	0.0	0.6067	0.0
MP	PrAsO4	data_[Pr4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.1991] _cell_length_b [5.1991] _cell_length_c [11.8531] _...	3.752	0.0	0.6021	0.0
MP	Li3V(FeO3)2	data_[Li12V4Fe8O24] 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 [Cmc2_1] _cell_length_a [9.0594] _cell_length_b [5.1...	1.214	0.083	0.3513	0.0805
MP	RbF3	data_[Rb4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.1737] _cell_length_b [10.1015] _cell_length_c [5.4152] _cell_angle_alpha [90.0000] _cell_a...	1.026	0.145	0.3196	0.123
MP	RbSb2C2O4F5	data_[Rb4Sb8C8O16F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_len...	3.112	0.016	0.5569	0.0221
MP	Li3Cr2(PO4)3	data_[Li12Cr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.9094] _cell_length_b [8.683...	3.009	0.014	0.5489	0.0199
MP	Re2(HgO2)5	data_[Re8Hg20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8834] _cell_length_b [12.3143] _cell_length_c [12.4037]...	1.602	0.0	0.4073	0.0
MP	Y4MgPt	data_[Y64Mg16Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.8691] _cell_length_b [13.8691] _cell_length_c [13.8691...	0.015	0.0	0.0146	0.0
MP	K2SnF6	data_[K8Sn4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6255] _cell_length_b [8.6255] _cell_length_c [8.6255] _cell...	5.344	0.049	0.6898	0.0535
MP	C3IF2	data_[C12I4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0958] _cell_length_b [6.1259] _cell_length_c [9.3195] _cell_...	2.73	0.255	0.526	0.186
MP	Li4Cu(PO3)6	data_[Li16Cu4P24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0540] _cell_length_b [7.9...	0.364	0.071	0.1656	0.0714
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 [C2/c] _cell_length_a [9.2171] _cell_length_b [6.6423...	0.026	0.206	0.0225	0.1594
MP	RbZnSClO4	data_[Rb4Zn4S4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	4.547	0.0	0.6494	0.0
MP	Li5IO6	data_[Li15I3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [5.1752] _cell_length_b [5.1752] _cell_length_c [14.5023] _c...	2.591	0.0	0.5138	0.0
MP	Li5V2Fe3O10	data_[Li5V2Fe3O10] 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 [P-1] _cell_length_a [5.1659] _cell_length_b [5.2111]...	1.051	0.049	0.324	0.0535
MP	NaV4O10	data_[Na6V24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3546] _cell_length_b [10.6352] _cell_length_c [14.5821] _cel...	0.843	0.048	0.2848	0.0526
MP	CaH2CO4	data_[Ca9H18C9O36] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [10.6454] _cell_length_b [10.645...	5.218	0.023	0.6838	0.0295
MP	Na3CoPCO7	data_[Na12Co4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 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 [Pm] _cell_length_a [8...	3.075	0.003	0.5541	0.0058
MP	Pb(C4N3)2	data_[Pb2C16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [8.4863] _cell_length_b [5.8173] _cell_length_c [11.5280] _cel...	3.321	0.294	0.5725	0.2058
MP	BH3	data_[B4H12] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3105] _cell_length_b [6.6194] _cell_length_c [6.2412] _cell_angle_alpha [90.0000] _cell_an...	5.325	0.012	0.6889	0.0176
MP	TbNiBi	data_[Tb4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [6.4917] _cell_length_b [6.4917] _cell_length_c [6.4917] _c...	0.23	0.0	0.1198	0.0
MP	Se2NCl5	data_[Se16N8Cl40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7937] _cell_length_b [13.1215] _cell_length_c [18.4434]...	2.688	0.164	0.5224	0.1348
MP	K5GaSe4	data_[K40Ga8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [12.7825] _cell_length_b [13.0472] _cell_length_c [15.9090] ...	1.893	0.0	0.4431	0.0
MP	CsNiF3	data_[Cs2Ni2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3368] _cell_length_b [6.3368] _cell_length_c [5.2888] _...	5.362	0.0	0.6907	0.0
MP	AgTeO3	data_[Ag8Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [6.0246] _cell_length_b [11.8267] _cell_length_c [9.2212] _...	1.666	0.02	0.4156	0.0264
MP	Li3V2(CO3)4	data_[Li6V4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8864] _cell_length_b [9.1015] _c...	0.207	0.073	0.1109	0.0729
MP	Li3P7	data_[Li12P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.6287] _cell_length_b [9.8479] _cell_length_c [10.5973] _cell_angle_alpha [90.0000] ...	1.832	0.0	0.4359	0.0
MP	KNdS2	data_[K3Nd3S6] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2117] _cell_length_b [4.2117] _cell_length_c [22.1123] _cell_...	2.26	0.0	0.4825	0.0
MP	Ge19(SbI)4	data_[Ge38Sb8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [11.1033] _cell_length_b [11.1033] _cell_length_c [11.1033] ...	1.131	0.029	0.3377	0.0354
MP	DyErO3	data_[Dy6Er6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [6.4119] _cell_length_b [6.4119] _cell_length_c [12.7006] _...	3.095	0.084	0.5556	0.0813

MP

LiBO2

data_[Li4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2328] _cell_length_b [4.2328] _cell_length_c [6.5938] _cell_...

7.281

0.0

0.7683

0.0

MP

Li2VFeP2(HO5)2

data_[Li6V3Fe3P6H6O30] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

1.514

0.011

0.3956

0.0164

MP

CsAlFe3(SiO4)3

data_[Cs1Al1Fe3Si3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

2.027

0.037

0.4581

0.0429

MP

H8C2BrN

data_[H64C16Br8N8] 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 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1533] _cell_length_b [5.5616...

4.789

0.081

0.6624

0.079

MP

SrV2O6

data_[Sr4V8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8284] _cell_length_b [3.7133] _cell_length_c [12.9970] _cell...

2.804

0.001

0.5323

0.0024

MP

SiF4

data_[Si2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [5.5930] _cell_length_b [5.5930] _cell_length_c [5.5930] _cell_angle_alpha [90.0000] _cell_an...

7.717

0.0

0.7832

0.0

MP

Rb3NaH4

data_[Rb3Na1H4] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8440] _cell_length_b [5.8440] _cell_length_c [5.8440] _cel...

1.53

0.065

0.3977

0.0667

MP

Al(FeO2)2

data_[Al4Fe8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8606] _cell_length_b [5.9978] _cell_length_c [8.4109] _cel...

1.065

0.039

0.3264

0.0447

MP

Li5Mn3O8

data_[Li10Mn6O16] 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 [P-1] _cell_length_a [5.0010] _cell_length_b [5.0848] _cell_length_c [11.8699] _ce...

0.705

0.026

0.2554

0.0325

MP

P4Ru

data_[P8Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7201] _cell_length_b [4.7019] _cell_length_c [7.1537] _cell_angle_alpha [90.0000] _cell_a...

0.734

0.016

0.2618

0.0221

MP

SrV4(AgO6)2

data_[Sr2V8Ag4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [P4/nbm] _cell_length_a [10.7379] _cell_length_b [10....

2.086

0.0

0.4645

0.0

MP

Na2TbPWO8

data_[Na16Tb8P8W8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a ...

4.77

0.008

0.6614

0.0128

MP

Li2RhAu

data_[Li4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9110] _cell_length_b [10.4875] _cell_length_c [14.8402] _...

0.747

1.65

0.2647

0.5965

MP

Al2Si2Pb2O9

data_[Al8Si8Pb8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [Pbcn] _cell_length_a [6.9717] _cell_length_b [10.8...

2.825

0.014

0.534

0.0199

MP

Li6Mo2O7

data_[Li12Mo4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pma2] _cell_length_a [6.1733] _cell_length_b [8.5144] _cell_length_c [5.9740] _ce...

1.113

0.047

0.3347

0.0518

MP

LiVP2(HO4)2

data_[Li2V2P4H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a...

2.016

0.004

0.4569

0.0073

MP

Er2ThOF10

data_[Er8Th4O4F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1819] _cell_length_b [8.18...

0.969

0.189

0.3092

0.1497

MP

Mg(InTe2)2

data_[Mg2In4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.3737] _cell_length_b [6.3737] _cell_length_c [12.7329] _ce...

1.477

0.0

0.3905

0.0

MP

Li2MgCl4

data_[Li8Mg4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4119] _cell_length_b [7.4886] _cell_length_c [10.4834] _...

5.477

0.009

0.696

0.014

MP

HfPbN2

data_[Hf2Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0406] _cell_length_b [4.0406] _cell_length_c [8.0617] _ce...

0.904

0.191

0.2969

0.1509

MP

YF3

data_[Y6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [6.8576] _cell_length_b [6.8576] _cell_length_c [7.0250] _cell_angle_alpha [90.0000] _cell_ang...

7.429

0.027

0.7735

0.0335

MP

Li3Mn3FeO8

data_[Li6Mn6Fe2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8063] _cell_length_b [5.8993...

0.485

0.098

0.201

0.0914

MP

Na2Gd2B2O7

data_[Na8Gd8B8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7587] _cell_length_b [6.3...

3.061

0.0

0.553

0.0

MP

SrLaCuS3

data_[Sr4La4Cu4S12] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2306] _cell_length_b [4.1...

1.162

0.0

0.3429

0.0

MP

Ba3Nd(BO2)9

data_[Ba6Nd2B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.3240] _cell_length_b [7.3...

5.102

0.011

0.6782

0.0164

MP

B3H12CN4O

data_[B12H48C4N16O4] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2...

3.05

0.499

0.5522

0.2954

MP

BCl

data_[B8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [8.6907] _cell_length_b [8.6907] _cell_length_c [5.8800] _cell_angle_alpha [90.0000] _cell...

3.32

0.281

0.5724

0.1993

MP

CsNa2Fe3P4ClO14

data_[Cs4Na8Fe12P16Cl4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

3.363

0.0

0.5755

0.0

MP

WSF4

data_[W8S8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [17.6913] _cell_length_b [5.7739] _cell_length_c [9.8462] _cell...

3.318

0.142

0.5723

0.1211

MP

Ba9LiSi10C(ClO4)7

data_[Ba18Li2Si20C2Cl14O56] 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 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...

4.928

0.002

0.6695

0.0042

MP

Ba2SrTi3O9

data_[Ba4Sr2Ti6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.6444] _cell_length_b [16.9...

1.807

0.007

0.433

0.0115

MP

KAlCo(PO4)2

data_[K8Al8Co8P16O64] 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 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [1...

3.201

0.0

0.5637

0.0

MP

Lu6Ge4O17

data_[Lu12Ge8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.9600] _cell_length_b [6.8978] _cell_length_c [10.5562] _...

3.821

0.0

0.6065

0.0

MP

K3IrF6

data_[K12Ir4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0365] _cell_length_b [9.0365] _cell_length_c [9.0365] _cel...

2.567

0.038

0.5117

0.0438

MP

Na2Sn2Se5

data_[Na16Sn16Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [11.8706] _cell_length_b [14.3087] _cell_length_c [12.709...

1.042

0.018

0.3224

0.0243

MP

ScH16I3O8

data_[Sc4H64I12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 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 [13.2781] _cell_length_b [8.9...

2.599

0.335

0.5145

0.2255

MP

Na2Si(S2O7)3

data_[Na8Si4S24O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.7366] _cell_length_b ...

5.509

0.0

0.6975

0.0

MP

Zn3TeP2Pb3O14

data_[Zn3Te1P2Pb3O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a...

3.269

0.0

0.5687

0.0

MP

TcC5ClO5

data_[Tc4C20Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7289] _cell_length_b [11.7...

2.683

0.17

0.5219

0.1384

MP

Mn3B7ClO13

data_[Mn12B28Cl4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.7764] _cell_length_b [8....

4.208

0.0

0.6302

0.0

MP

SrH9ClO5

data_[Sr2H18Cl2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9641] _cell_length_b [7.4588...

4.619

0.017

0.6533

0.0232

MP

Na5Er4Si4O16F

data_[Na10Er8Si8O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a...

4.793

0.0

0.6626

0.0

MP

Bi2CO5

data_[Bi4C2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5975] _cell_length_b [4.5573] _cell_length_c [13.8801] _cell...

1.071

0.116

0.3275

0.104

MP

RbBiF6

data_[Rb3Bi3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.0320] _cell_length_b [8.0320] _cell_length_c [8.1603] _cell...

2.639

0.0

0.5181

0.0

MP

Mn2BeCr

data_[Mn4Be2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5974] _cell_length_b [10.2516] _cell_length_c [13.5811] _...

0.163

3.057

0.093

0.7972

MP

Bi4Se3N2

data_[Bi8Se6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.1822] _cell_length_b [15.7597] _cell_length_c [4.0345] _cel...

0.305

0.238

0.1464

0.177

MP

Fe2Cu3(Sn3Se8)2

data_[Fe2Cu3Sn6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.6767] _cell_length_b [7.72...

0.011

0.036

0.0114

0.042

MP

KPPbS4

data_[K4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.1137] _cell_length_b [6.7081]...

2.317

0.0

0.4881

0.0

MP

Na2FeH4(SO5)2

data_[Na4Fe2H8S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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_a...

1.848

0.004

0.4378

0.0073

MP

GdNb5Ag2O15

data_[Gd2Nb10Ag4O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [12.6989] _cell_length_b [...

1.917

0.076

0.4458

0.0752

MP

CaBr2

data_[Ca2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.7011] _cell_length_b [7.0033] _cell_length_c [4.3836] _cell_angle_alpha [90.0000] _cell_a...

4.53

0.0

0.6485

0.0

MP

CrCoH15N5ClO8

data_[Cr4Co4H60N20Cl4O32] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

2.377

0.378

0.494

0.2451

MP

RbPPbS4

data_[Rb4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.6590] _cell_length_b [6.801...

2.316

0.005

0.488

0.0088

MP

Ca3SnS5

data_[Ca12Sn4S20] 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 [I4/mcm] _cell_length_a [7.7038] _cell_length_b [7.7038] _cell_length_c [14.2289] ...

1.015

0.256

0.3176

0.1866

MP

Mn3VTe2(PO4)6

data_[Mn9V3Te6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...

0.485

0.086

0.201

0.0827

MP

Rb2NaAl3F12

data_[Rb4Na2Al6F24] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2074] _cell_length_b [7....

7.13

0.0

0.763

0.0

MP

Ho(BO2)3

data_[Ho16B48O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0067] _cell_length_b [7.4320] _cell_length_c [12.2958] _c...

5.693

0.0

0.7058

0.0

MP

SnPS3

data_[Sn4P4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6306] _cell_length_b [7.7314] _cell_length_c [11.4074] _ce...

1.823

0.007

0.4349

0.0115

MP

BaO

data_[Ba2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7592] _cell_length_b [4.7592] _cell_length_c [3.9514] _cell_angle_alpha [90.0000] _cell_a...

2.768

0.132

0.5292

0.1146

MP

K2InSbCl6

data_[K8In4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2163] _cell_length_b [11...

1.23

0.099

0.3538

0.0922

MP

Ba2La2Ni(WO6)2

data_[Ba6La6Ni3W6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 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...

3.302

0.049

0.5711

0.0535

MP

LiMn3P3O11

data_[Li4Mn12P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0733] _cell_length_b [9....

3.441

0.087

0.5811

0.0835

MP

K3NaFeCl6

data_[K12Na4Fe4Cl24] 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 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1071] _cell_length_b [20...

0.006

0.185

0.007

0.1474

MP

Li2Ca2Si2O7

data_[Li12Ca12Si12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_122] _cell_length_a [5.1471] _cell_length_b ...

4.741

0.01

0.6598

0.0152

MP

SrSbSe2F

data_[Sr2Sb2Se4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1240] _cell_length_b [4.1...

0.12

0.011

0.074

0.0164

MP

Li2TiVO5

data_[Li4Ti2V2O10] 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 [P4/nmm] _cell_length_a [6.7144] _cell_length_b [6.71...

2.322

0.031

0.4886

0.0374

MP

SrSmGa3O7

data_[Sr4Sm4Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2901] _cell_length_b [11...

3.216

0.006

0.5648

0.0101

MP

ZnAg2SnS4

data_[Zn2Ag4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.5778] _cell_length_b [5.57...

0.218

0.0

0.1152

0.0

MP

P

data_[P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1965] _cell_length_b [9.0460] _cell_length_c [6.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2043] _cell_angle_...

3.535

0.155

0.5876

0.1293

MP

Mg3P2(HO)16

data_[Mg12P8H64O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [4.6823] _cell_length_b [27.850...

5.107

0.013

0.6784

0.0188

MP

NaInP2O7

data_[Na4In4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5900] _cell_length_b [8.35...

3.823

0.0

0.6067

0.0

MP

PrAsO4

data_[Pr4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.1991] _cell_length_b [5.1991] _cell_length_c [11.8531] _...

3.752

0.0

0.6021

0.0

MP

Li3V(FeO3)2

data_[Li12V4Fe8O24] 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 [Cmc2_1] _cell_length_a [9.0594] _cell_length_b [5.1...

1.214

0.083

0.3513

0.0805

MP

RbF3

data_[Rb4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.1737] _cell_length_b [10.1015] _cell_length_c [5.4152] _cell_angle_alpha [90.0000] _cell_a...

1.026

0.145

0.3196

0.123

MP

RbSb2C2O4F5

data_[Rb4Sb8C8O16F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_len...

3.112

0.016

0.5569

0.0221

MP

Li3Cr2(PO4)3

data_[Li12Cr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.9094] _cell_length_b [8.683...

3.009

0.014

0.5489

0.0199

MP

Re2(HgO2)5

data_[Re8Hg20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8834] _cell_length_b [12.3143] _cell_length_c [12.4037]...

1.602

0.0

0.4073

0.0

MP

Y4MgPt

data_[Y64Mg16Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.8691] _cell_length_b [13.8691] _cell_length_c [13.8691...

0.015

0.0

0.0146

0.0

MP

K2SnF6

data_[K8Sn4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6255] _cell_length_b [8.6255] _cell_length_c [8.6255] _cell...

5.344

0.049

0.6898

0.0535

MP

C3IF2

data_[C12I4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0958] _cell_length_b [6.1259] _cell_length_c [9.3195] _cell_...

2.73

0.255

0.526

0.186

MP

Li4Cu(PO3)6

data_[Li16Cu4P24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0540] _cell_length_b [7.9...

0.364

0.071

0.1656

0.0714

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 [C2/c] _cell_length_a [9.2171] _cell_length_b [6.6423...

0.026

0.206

0.0225

0.1594

MP

RbZnSClO4

data_[Rb4Zn4S4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

4.547

0.0

0.6494

0.0

MP

Li5IO6

data_[Li15I3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [5.1752] _cell_length_b [5.1752] _cell_length_c [14.5023] _c...

2.591

0.0

0.5138

0.0

MP

Li5V2Fe3O10

data_[Li5V2Fe3O10] 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 [P-1] _cell_length_a [5.1659] _cell_length_b [5.2111]...

1.051

0.049

0.324

0.0535

MP

NaV4O10

data_[Na6V24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3546] _cell_length_b [10.6352] _cell_length_c [14.5821] _cel...

0.843

0.048

0.2848

0.0526

MP

CaH2CO4

data_[Ca9H18C9O36] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [10.6454] _cell_length_b [10.645...

5.218

0.023

0.6838

0.0295

MP

Na3CoPCO7

data_[Na12Co4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 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 [Pm] _cell_length_a [8...

3.075

0.003

0.5541

0.0058

MP

Pb(C4N3)2

data_[Pb2C16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [8.4863] _cell_length_b [5.8173] _cell_length_c [11.5280] _cel...

3.321

0.294

0.5725

0.2058

MP

BH3

data_[B4H12] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.3105] _cell_length_b [6.6194] _cell_length_c [6.2412] _cell_angle_alpha [90.0000] _cell_an...

5.325

0.012

0.6889

0.0176

MP

TbNiBi

data_[Tb4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [6.4917] _cell_length_b [6.4917] _cell_length_c [6.4917] _c...

0.23

0.0

0.1198

0.0

MP

Se2NCl5

data_[Se16N8Cl40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7937] _cell_length_b [13.1215] _cell_length_c [18.4434]...

2.688

0.164

0.5224

0.1348

MP

K5GaSe4

data_[K40Ga8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [12.7825] _cell_length_b [13.0472] _cell_length_c [15.9090] ...

1.893

0.0

0.4431

0.0

MP

CsNiF3

data_[Cs2Ni2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3368] _cell_length_b [6.3368] _cell_length_c [5.2888] _...

5.362

0.0

0.6907

0.0

MP

AgTeO3

data_[Ag8Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [6.0246] _cell_length_b [11.8267] _cell_length_c [9.2212] _...

1.666

0.02

0.4156

0.0264

MP

Li3V2(CO3)4

data_[Li6V4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.8864] _cell_length_b [9.1015] _c...

0.207

0.073

0.1109

0.0729

MP

Li3P7

data_[Li12P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.6287] _cell_length_b [9.8479] _cell_length_c [10.5973] _cell_angle_alpha [90.0000] ...

1.832

0.0

0.4359

0.0

MP

KNdS2

data_[K3Nd3S6] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2117] _cell_length_b [4.2117] _cell_length_c [22.1123] _cell_...

2.26

0.0

0.4825

0.0

MP

Ge19(SbI)4

data_[Ge38Sb8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [11.1033] _cell_length_b [11.1033] _cell_length_c [11.1033] ...

1.131

0.029

0.3377

0.0354

MP

DyErO3

data_[Dy6Er6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [6.4119] _cell_length_b [6.4119] _cell_length_c [12.7006] _...

3.095

0.084

0.5556

0.0813