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	CoPO4	data_[Co12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [8.9492] _cell_length_b [8.2786] _cell_length_c [17.7795] _...	1.239	0.007	0.3553	0.0115
MP	Tb3Si2Cl5O6	data_[Tb12Si8Cl20O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6911] _cell_length_b [1...	4.69	0.0	0.6571	0.0
MP	Li14Be6(BO3)9	data_[Li28Be12B18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 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 [7.8290] _cell_length_b [7...	0.008	0.0	0.0088	0.0
MP	NClO6	data_[N4Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2838] _cell_length_b [7.2252] _cell_length_c [7.3709] _cell_...	1.425	0.013	0.3831	0.0188
MP	Li3CrSi2O7	data_[Li12Cr4Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8959] _cell_length_b [12....	2.798	0.059	0.5318	0.0618
MP	CN2	data_[C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.3630] _cell_length_b [2.3630] _cell_length_c [10.6860] _cell_angle_alpha [90.0000] _cell_ang...	2.717	0.598	0.5249	0.3321
MP	Ga2P3(HO3)3	data_[Ga4P6H6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3/m] _cell_length_a [8.0647] _cell_length_b [8.0647...	5.172	0.0	0.6816	0.0
MP	ZrH7CN4F5	data_[Zr4H28C4N16F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 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 [Pnma] _cell_length_a [...	4.319	0.055	0.6367	0.0585
MP	Li3LaNiO4	data_[Li48La16Ni16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.3577] _cell_length_b...	2.649	0.085	0.519	0.082
MP	WOF4	data_[W2O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [7.1733] _cell_length_b [7.1733] _cell_length_c [3.9304] _cell_angle...	4.054	0.0	0.6211	0.0
MP	CaTiO3	data_[Ca4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.4172] _cell_length_b [5.4172] _cell_length_c [7.8403] _c...	2.243	0.017	0.4808	0.0232
MP	Ga3Cu3(Te2Se)2	data_[Ga12Cu12Te16Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [36.0338] _cell_length_b [5...	0.101	0.016	0.0649	0.0221
MP	CoN5ClO4	data_[Co8N40Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.9827] _cell_length_b [9.9...	0.268	1.367	0.1336	0.5405
MP	Na5AuSe12	data_[Na10Au2Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.2252] _cell_length_b [17.2005] _cell_length_c [8.4716] ...	1.075	0.0	0.3282	0.0
MP	Mg(NO3)2	data_[Mg36N72O216] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.7036] _cell_length_b [10.7036] _cell_length_c [39.5484] _...	3.47	0.002	0.5831	0.0042
MP	NbTlV2O8	data_[Nb4Tl4V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2442] _cell_length_b [5.695...	2.409	0.008	0.497	0.0128
MP	IrS3Cl11	data_[Ir4S12Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5438] _cell_length_b [13.9068] _cell_length_c [15.9536]...	1.837	0.0	0.4365	0.0
MP	BaSO4	data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0183] _cell_length_b [5.5570] _cell_length_c [7.2771] _cell_...	5.951	0.0	0.717	0.0
MP	Ti4Mn(PO4)6	data_[Ti12Mn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R-3] _cell_length_a [8.6497] _cell_length_b [8.649...	2.465	0.0	0.5023	0.0
MP	Al2Sn2O7	data_[Al16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.9402] _cell_length_b [9.9402] _cell_length_c [9.9402] _...	1.352	0.546	0.3725	0.3132
MP	Li4MnCo2O7	data_[Li16Mn4Co8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1826] _cell_length_b [19....	0.937	0.061	0.3032	0.0635
MP	CsI	data_[Cs4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4714] _cell_length_b [5.3312] _cell_length_c [16.4694] _cell_angle_alpha [90.0000] _cell_an...	3.123	0.113	0.5578	0.1019
MP	GdH8C10N(O2F3)4	data_[Gd2H16C20N2O16F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...	3.004	0.2	0.5485	0.156
MP	Rb2LaTa6(Br5O)3	data_[Rb4La2Ta12Br30O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_leng...	1.157	0.0	0.3421	0.0
MP	Li7NbS6	data_[Li14Nb2S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.1913] _cell_length_b [7.2563] _cell_length_c [12.4171] _cel...	2.174	0.067	0.4737	0.0682
MP	ErC8N4Cl7	data_[Er2C16N8Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [8.9463] _cell_length_b [1...	0.991	1.101	0.3132	0.4798
MP	K2LaTa6(Br5O)3	data_[K4La2Ta12Br30O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length...	1.147	0.007	0.3404	0.0115
MP	Mg149H	data_[Mg149H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [15.9471] _cell_length_b [15.9471] _cell_length_c [15.6452] _cell_angle_alpha [90.0000] _ce...	0.042	0.018	0.0329	0.0243
MP	Li(BH)6	data_[Li8B48H48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [9.6397] _cell_length_b [9.6397] _cell_length_c [9.6397] _cell...	5.613	0.0	0.7022	0.0
MP	HgS	data_[Hg3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.4375] _cell_length_b [4.4375] _cell_length_c [9.7577] _cell_angle_alpha [90.0000] _cell_a...	1.708	0.14	0.4209	0.1198
MP	Rb2GeB4O9	data_[Rb8Ge4B16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7294] _cell_length_b [10.06...	4.281	0.0	0.6345	0.0
MP	LiPd2Au	data_[Li4Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3248] _cell_length_b [6.3248] _cell_length_c [6.3248] _c...	0.0	0.025	0.0	0.0315
MP	Nd6Ge3S14	data_[Nd6Ge3S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.2743] _cell_length_b [10.2743] _cell_length_c [5.7992] _cel...	1.278	0.0	0.3613	0.0
MP	YH16C4N9O16	data_[Y2H32C8N18O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [Cm] _cell_length_a [7.21...	1.962	0.298	0.4509	0.2078
MP	CsNb4Ag(PS10)2	data_[Cs2Nb8Ag2P4S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	1.592	0.0	0.406	0.0
MP	Tl2TeH6SeO10	data_[Tl8Te4H24Se4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...	3.164	0.016	0.5609	0.0221
MP	CeSe2	data_[Ce3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [8.1143] _cell_length_b [8.1143] _cell_length_c [8.4369] _cell_angle_alpha [90.0000] _cell...	0.964	0.522	0.3083	0.3042
MP	SmVO4	data_[Sm4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3582] _cell_length_b [7.3582] _cell_length_c [6.4459] _c...	3.024	0.0	0.5501	0.0
MP	Rb2Be2Si2O7	data_[Rb4Be4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [5.1999] _cell_length_b [8.43...	4.394	0.0	0.6409	0.0
MP	CsLa(MoO4)2	data_[Cs4La4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1572] _cell_length_b [10....	3.338	0.015	0.5737	0.021
MP	LiFeF4	data_[Li2Fe2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4978] _cell_length_b [6.8785] _cell_length_c [3.0930] _cell...	3.179	0.021	0.562	0.0275
MP	ThBrN	data_[Th2Br2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0609] _cell_length_b [4.0609] _cell_length_c [8.6925] _ce...	2.64	0.0	0.5182	0.0
MP	RbSi2BP(H3C)9	data_[Rb8Si16B8P8H216C72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group...	2.645	0.07	0.5186	0.0706
MP	H2SO5	data_[H16S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4556] _cell_length_b [14.0304] _cell_length_c [8.3215] _cell_...	4.561	0.04	0.6502	0.0456
MP	BaCdP2O7	data_[Ba2Cd2P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7405] _cell_length_b [7.1760]...	3.583	0.0	0.5909	0.0
MP	Li3Mn2O5	data_[Li12Mn8O20] 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 [C2/m] _cell_length_a [5.2384] _cell_length_b [14.3303] _cell_length_c [5.2063] _c...	1.407	0.023	0.3806	0.0295
MP	HfO2	data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.0756] _cell_length_b [5.0756] _cell_length_c [5.0756] _cell_angle_alpha [90.0000] _cell_an...	3.804	0.084	0.6054	0.0813
MP	TiFe(PO4)2	data_[Ti9Fe9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.7056] _cell_length_b [8.7056]...	0.277	0.022	0.1368	0.0285
MP	TiNb2W	data_[Ti2Nb4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2512] _cell_length_b [10.9733] _cell_length_c [15.5254] _ce...	0.053	4.538	0.0394	0.936
MP	Na2CO3	data_[Na48C24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [18.1880] _cell_length_b [5.3007] _cell_length_c [19.5256] ...	4.192	0.0	0.6293	0.0
MP	ScAsO4	data_[Sc4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8226] _cell_length_b [6.8226] _cell_length_c [6.1923] ...	3.549	0.0	0.5886	0.0
MP	KP15	data_[K2P30] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4738] _cell_length_b [9.4108] _cell_length_c [12.5012] _cell_angle_alpha [89.3595] _cell_angl...	1.523	0.0	0.3968	0.0
MP	Na6MnNi3(SbO6)2	data_[Na6Mn1Ni3Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a...	1.466	0.005	0.3889	0.0088
MP	NaHoO2	data_[Na3Ho3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4104] _cell_length_b [3.4104] _cell_length_c [16.6884] _cel...	4.076	0.009	0.6224	0.014
MP	BaZnTe2O7	data_[Ba4Zn4Te8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.6345] _cell_length_b [15.6...	1.668	0.0	0.4158	0.0
MP	Na3CrCl6	data_[Na6Cr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9051] _cell_length_b [6.9051] _cell_length_c [12.1504] ...	1.72	0.003	0.4224	0.0058
MP	LiCuBO3	data_[Li8Cu8B8O24] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.2796] _cell_length_b [9.0136] ...	0.049	0.101	0.0371	0.0936
MP	Li5V2Ni3O10	data_[Li10V4Ni6O20] 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 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 [5.1020] _cell_length_b [7.7712...	0.295	0.069	0.143	0.0698
MP	Sm2SO2	data_[Sm2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9201] _cell_length_b [3.9201] _cell_length_c [6.7630] _cell_...	2.917	0.0	0.5416	0.0
MP	Be2CuOs	data_[Be4Cu2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.5780] _cell_length_b [9.2766] _cell_length_c [13.1133] _c...	0.295	3.063	0.143	0.7979
MP	Ca3PN	data_[Ca3P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7255] _cell_length_b [4.7255] _cell_length_c [4.7255] _cell_...	0.806	0.0	0.2772	0.0
MP	SbPbClO2	data_[Sb4Pb4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6750] _cell_length_b [12.57...	1.913	0.0	0.4454	0.0
MP	Li5SbO5	data_[Li10Sb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8278] _cell_length_b [4.0679] _cell_length_c [5.8794] _ce...	2.914	0.0	0.5413	0.0
MP	Li3MnO3	data_[Li36Mn12O36] 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 [P321] _cell_length_a [9.6257] _cell_length_b [9.6257] _cell_length_c [9.7939] _c...	0.744	0.07	0.264	0.0706
MP	Ba2BiSbO6	data_[Ba8Bi4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6727] _cell_length_b [8.6...	1.644	0.009	0.4128	0.014
MP	Co3B7ClO13	data_[Co18B42Cl6O78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [R3c] _cell_length_a [8.6245] _cell_length_b [8.624...	2.268	0.069	0.4833	0.0698
MP	CsSmS2	data_[Cs3Sm3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1996] _cell_length_b [4.1996] _cell_length_c [24.2524] _cel...	2.14	0.0	0.4702	0.0
MP	Li5Bi2P5O18	data_[Li10Bi4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7903] _cell_length_b [9.533...	3.914	0.024	0.6124	0.0305
MP	Li2MnVP2(HO5)2	data_[Li2Mn1V1P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	1.014	0.027	0.3174	0.0335
MP	HfTaNO3	data_[Hf1Ta1N1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5235] _cell_length_b [3.5896]...	1.899	0.167	0.4438	0.1366
MP	Ca2BiAsO6	data_[Ca8Bi4As4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.0260] _cell_length_b [12...	3.239	0.0	0.5665	0.0
MP	Na4PuH7O9	data_[Na8Pu2H14O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0454] _cell_length_b [8.1682...	0.834	0.0	0.283	0.0
MP	H(WO3)2	data_[H4W8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7345] _cell_length_b [7.7345] _cell_length_c [7.7345] _cell_a...	0.299	0.348	0.1444	0.2316
MP	Ba3Sr2Ca4Mg3(SiO4)6	data_[Ba3Sr2Ca4Mg3Si6O24] 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 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	4.894	0.014	0.6678	0.0199
MP	KPdN	data_[K4Pd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6084] _cell_length_b [3.7492] _cell_length_c [6.4600] _cell_...	0.256	0.226	0.1293	0.1705
MP	Na2Th(MoO4)3	data_[Na8Th4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5392] _cell_length_b [11....	3.521	0.015	0.5866	0.021
MP	MgF2	data_[Mg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.0123] _cell_length_b [5.0123] _cell_length_c [5.0123] _cell_angle_alpha [90.0000] _cell_ang...	6.719	0.066	0.7478	0.0675
MP	TlMo2Cl7O2	data_[Tl2Mo4Cl14O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.2346] _cell_length_b [9.84...	2.418	0.047	0.4979	0.0518
MP	Li3Ni2(PO4)3	data_[Li18Ni12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4693] _cell_length_b [8.46...	0.106	0.062	0.0673	0.0643
MP	SOF2	data_[S8O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.4377] _cell_length_b [7.3016] _cell_length_c [15.0192] _cell...	5.289	0.0	0.6872	0.0
MP	KYS2	data_[K3Y3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0526] _cell_length_b [4.0526] _cell_length_c [22.2203] _cell_an...	2.322	0.0	0.4886	0.0
MP	Bi6O5F8	data_[Bi6O5F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1260] _cell_length_b [5.8376] _cell_length_c [12.4664] _cell_an...	2.78	0.072	0.5303	0.0722
MP	Pr(NO5)3	data_[Pr2N6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [7.0731] _cell_length_b [8.8365] _cell_length_c [11.7008] _cell_...	0.363	0.311	0.1653	0.2141
MP	Li2VCrP2(O4F)2	data_[Li2V1Cr1P2O8F2] 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 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_nam...	2.094	0.002	0.4653	0.0042
MP	Li2MoO3	data_[Li4Mo2O6] 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 [P-1] _cell_length_a [5.2524] _cell_length_b [5.2596] _cell_length_c [5.2617] _cell_...	1.364	0.0	0.3743	0.0
MP	Cs3GaSe3	data_[Cs12Ga4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7098] _cell_length_b [14.0749] _cell_length_c [11.397...	2.356	0.0	0.492	0.0
MP	KAuSe2	data_[K2Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9050] _cell_length_b [7.9050] _cell_length_c [3.7596] _ce...	0.885	0.0	0.2932	0.0
MP	AlSn3Se2ClO8	data_[Al2Sn6Se4Cl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...	2.614	0.249	0.5159	0.1829
MP	Cs3ScF6	data_[Cs12Sc4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7758] _cell_length_b [9.7758] _cell_length_c [9.7758] _c...	6.347	0.013	0.7333	0.0188
MP	Li2Cr4Si4O13	data_[Li4Cr8Si8O26] 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 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 [6.9399] _cell_length_b [7.873...	1.471	0.054	0.3896	0.0577
MP	TlSnI3	data_[Tl4Sn4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6484] _cell_length_b [15.2007] _cell_length_c [11.9204] _c...	1.862	0.0	0.4395	0.0
MP	Li4Co3O7	data_[Li8Co6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0563] _cell_length_b [5.8807] _cell_length_c [8.7063] _cell_...	0.512	0.066	0.2083	0.0675
MP	Li2HN	data_[Li6H3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6031] _cell_length_b [3.6031] _cell_length_c [9.0970] _cell_an...	2.565	0.086	0.5115	0.0827
MP	Ca7NbSi4O17F	data_[Ca14Nb2Si8O34F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 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 [Pc] _cell_length_a ...	3.551	0.0	0.5887	0.0
MP	Li3Ti2(PO4)3	data_[Li12Ti8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.4888] _cell_length_b [8.90...	0.016	0.094	0.0153	0.0886
MP	FeN3Cl5	data_[Fe4N12Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7537] _cell_length_b [8.7282] _cell_length_c [14.7855] _c...	0.608	1.181	0.2327	0.499
MP	Na2Mn2Cd(PO4)3	data_[Na8Mn8Cd4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	0.081	0.0	0.0548	0.0
MP	CoH8(BrO2)2	data_[Co2H16Br4O8] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1224] _cell_length_b [7.59...	2.199	0.048	0.4763	0.0526
MP	Ti(FeO2)3	data_[Ti4Fe12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0401] _cell_length_b [6.0641] _cell_length_c [14.7731] _cel...	0.7	0.121	0.2543	0.1073
MP	SiO2	data_[Si32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2767] _cell_length_b [21.0230] _cell_length_c [10.0775] _cell_angle_alpha [90.0000] _cell...	0.922	0.347	0.3003	0.2311

MP

CoPO4

data_[Co12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [8.9492] _cell_length_b [8.2786] _cell_length_c [17.7795] _...

1.239

0.007

0.3553

0.0115

MP

Tb3Si2Cl5O6

data_[Tb12Si8Cl20O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6911] _cell_length_b [1...

4.69

0.0

0.6571

0.0

MP

Li14Be6(BO3)9

data_[Li28Be12B18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 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 [7.8290] _cell_length_b [7...

0.008

0.0

0.0088

0.0

MP

NClO6

data_[N4Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2838] _cell_length_b [7.2252] _cell_length_c [7.3709] _cell_...

1.425

0.013

0.3831

0.0188

MP

Li3CrSi2O7

data_[Li12Cr4Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8959] _cell_length_b [12....

2.798

0.059

0.5318

0.0618

MP

CN2

data_[C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.3630] _cell_length_b [2.3630] _cell_length_c [10.6860] _cell_angle_alpha [90.0000] _cell_ang...

2.717

0.598

0.5249

0.3321

MP

Ga2P3(HO3)3

data_[Ga4P6H6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3/m] _cell_length_a [8.0647] _cell_length_b [8.0647...

5.172

0.0

0.6816

0.0

MP

ZrH7CN4F5

data_[Zr4H28C4N16F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 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 [Pnma] _cell_length_a [...

4.319

0.055

0.6367

0.0585

MP

Li3LaNiO4

data_[Li48La16Ni16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.3577] _cell_length_b...

2.649

0.085

0.519

0.082

MP

WOF4

data_[W2O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [7.1733] _cell_length_b [7.1733] _cell_length_c [3.9304] _cell_angle...

4.054

0.0

0.6211

0.0

MP

CaTiO3

data_[Ca4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.4172] _cell_length_b [5.4172] _cell_length_c [7.8403] _c...

2.243

0.017

0.4808

0.0232

MP

Ga3Cu3(Te2Se)2

data_[Ga12Cu12Te16Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [36.0338] _cell_length_b [5...

0.101

0.016

0.0649

0.0221

MP

CoN5ClO4

data_[Co8N40Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.9827] _cell_length_b [9.9...

0.268

1.367

0.1336

0.5405

MP

Na5AuSe12

data_[Na10Au2Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.2252] _cell_length_b [17.2005] _cell_length_c [8.4716] ...

1.075

0.0

0.3282

0.0

MP

Mg(NO3)2

data_[Mg36N72O216] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.7036] _cell_length_b [10.7036] _cell_length_c [39.5484] _...

3.47

0.002

0.5831

0.0042

MP

NbTlV2O8

data_[Nb4Tl4V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2442] _cell_length_b [5.695...

2.409

0.008

0.497

0.0128

MP

IrS3Cl11

data_[Ir4S12Cl44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5438] _cell_length_b [13.9068] _cell_length_c [15.9536]...

1.837

0.0

0.4365

0.0

MP

BaSO4

data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0183] _cell_length_b [5.5570] _cell_length_c [7.2771] _cell_...

5.951

0.0

0.717

0.0

MP

Ti4Mn(PO4)6

data_[Ti12Mn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R-3] _cell_length_a [8.6497] _cell_length_b [8.649...

2.465

0.0

0.5023

0.0

MP

Al2Sn2O7

data_[Al16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.9402] _cell_length_b [9.9402] _cell_length_c [9.9402] _...

1.352

0.546

0.3725

0.3132

MP

Li4MnCo2O7

data_[Li16Mn4Co8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1826] _cell_length_b [19....

0.937

0.061

0.3032

0.0635

MP

CsI

data_[Cs4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4714] _cell_length_b [5.3312] _cell_length_c [16.4694] _cell_angle_alpha [90.0000] _cell_an...

3.123

0.113

0.5578

0.1019

MP

GdH8C10N(O2F3)4

data_[Gd2H16C20N2O16F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...

3.004

0.2

0.5485

0.156

MP

Rb2LaTa6(Br5O)3

data_[Rb4La2Ta12Br30O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_leng...

1.157

0.0

0.3421

0.0

MP

Li7NbS6

data_[Li14Nb2S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.1913] _cell_length_b [7.2563] _cell_length_c [12.4171] _cel...

2.174

0.067

0.4737

0.0682

MP

ErC8N4Cl7

data_[Er2C16N8Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [8.9463] _cell_length_b [1...

0.991

1.101

0.3132

0.4798

MP

K2LaTa6(Br5O)3

data_[K4La2Ta12Br30O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length...

1.147

0.007

0.3404

0.0115

MP

Mg149H

data_[Mg149H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [15.9471] _cell_length_b [15.9471] _cell_length_c [15.6452] _cell_angle_alpha [90.0000] _ce...

0.042

0.018

0.0329

0.0243

MP

Li(BH)6

data_[Li8B48H48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [9.6397] _cell_length_b [9.6397] _cell_length_c [9.6397] _cell...

5.613

0.0

0.7022

0.0

MP

HgS

data_[Hg3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.4375] _cell_length_b [4.4375] _cell_length_c [9.7577] _cell_angle_alpha [90.0000] _cell_a...

1.708

0.14

0.4209

0.1198

MP

Rb2GeB4O9

data_[Rb8Ge4B16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7294] _cell_length_b [10.06...

4.281

0.0

0.6345

0.0

MP

LiPd2Au

data_[Li4Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3248] _cell_length_b [6.3248] _cell_length_c [6.3248] _c...

0.0

0.025

0.0

0.0315

MP

Nd6Ge3S14

data_[Nd6Ge3S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.2743] _cell_length_b [10.2743] _cell_length_c [5.7992] _cel...

1.278

0.0

0.3613

0.0

MP

YH16C4N9O16

data_[Y2H32C8N18O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [Cm] _cell_length_a [7.21...

1.962

0.298

0.4509

0.2078

MP

CsNb4Ag(PS10)2

data_[Cs2Nb8Ag2P4S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

1.592

0.0

0.406

0.0

MP

Tl2TeH6SeO10

data_[Tl8Te4H24Se4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...

3.164

0.016

0.5609

0.0221

MP

CeSe2

data_[Ce3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [8.1143] _cell_length_b [8.1143] _cell_length_c [8.4369] _cell_angle_alpha [90.0000] _cell...

0.964

0.522

0.3083

0.3042

MP

SmVO4

data_[Sm4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3582] _cell_length_b [7.3582] _cell_length_c [6.4459] _c...

3.024

0.0

0.5501

0.0

MP

Rb2Be2Si2O7

data_[Rb4Be4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [5.1999] _cell_length_b [8.43...

4.394

0.0

0.6409

0.0

MP

CsLa(MoO4)2

data_[Cs4La4Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1572] _cell_length_b [10....

3.338

0.015

0.5737

0.021

MP

LiFeF4

data_[Li2Fe2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4978] _cell_length_b [6.8785] _cell_length_c [3.0930] _cell...

3.179

0.021

0.562

0.0275

MP

ThBrN

data_[Th2Br2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0609] _cell_length_b [4.0609] _cell_length_c [8.6925] _ce...

2.64

0.0

0.5182

0.0

MP

RbSi2BP(H3C)9

data_[Rb8Si16B8P8H216C72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group...

2.645

0.07

0.5186

0.0706

MP

H2SO5

data_[H16S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4556] _cell_length_b [14.0304] _cell_length_c [8.3215] _cell_...

4.561

0.04

0.6502

0.0456

MP

BaCdP2O7

data_[Ba2Cd2P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7405] _cell_length_b [7.1760]...

3.583

0.0

0.5909

0.0

MP

Li3Mn2O5

data_[Li12Mn8O20] 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 [C2/m] _cell_length_a [5.2384] _cell_length_b [14.3303] _cell_length_c [5.2063] _c...

1.407

0.023

0.3806

0.0295

MP

HfO2

data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.0756] _cell_length_b [5.0756] _cell_length_c [5.0756] _cell_angle_alpha [90.0000] _cell_an...

3.804

0.084

0.6054

0.0813

MP

TiFe(PO4)2

data_[Ti9Fe9P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.7056] _cell_length_b [8.7056]...

0.277

0.022

0.1368

0.0285

MP

TiNb2W

data_[Ti2Nb4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2512] _cell_length_b [10.9733] _cell_length_c [15.5254] _ce...

0.053

4.538

0.0394

0.936

MP

Na2CO3

data_[Na48C24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [18.1880] _cell_length_b [5.3007] _cell_length_c [19.5256] ...

4.192

0.0

0.6293

0.0

MP

ScAsO4

data_[Sc4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8226] _cell_length_b [6.8226] _cell_length_c [6.1923] ...

3.549

0.0

0.5886

0.0

MP

KP15

data_[K2P30] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4738] _cell_length_b [9.4108] _cell_length_c [12.5012] _cell_angle_alpha [89.3595] _cell_angl...

1.523

0.0

0.3968

0.0

MP

Na6MnNi3(SbO6)2

data_[Na6Mn1Ni3Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a...

1.466

0.005

0.3889

0.0088

MP

NaHoO2

data_[Na3Ho3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4104] _cell_length_b [3.4104] _cell_length_c [16.6884] _cel...

4.076

0.009

0.6224

0.014

MP

BaZnTe2O7

data_[Ba4Zn4Te8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [5.6345] _cell_length_b [15.6...

1.668

0.0

0.4158

0.0

MP

Na3CrCl6

data_[Na6Cr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9051] _cell_length_b [6.9051] _cell_length_c [12.1504] ...

1.72

0.003

0.4224

0.0058

MP

LiCuBO3

data_[Li8Cu8B8O24] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.2796] _cell_length_b [9.0136] ...

0.049

0.101

0.0371

0.0936

MP

Li5V2Ni3O10

data_[Li10V4Ni6O20] 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 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 [5.1020] _cell_length_b [7.7712...

0.295

0.069

0.143

0.0698

MP

Sm2SO2

data_[Sm2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9201] _cell_length_b [3.9201] _cell_length_c [6.7630] _cell_...

2.917

0.0

0.5416

0.0

MP

Be2CuOs

data_[Be4Cu2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.5780] _cell_length_b [9.2766] _cell_length_c [13.1133] _c...

0.295

3.063

0.143

0.7979

MP

Ca3PN

data_[Ca3P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7255] _cell_length_b [4.7255] _cell_length_c [4.7255] _cell_...

0.806

0.0

0.2772

0.0

MP

SbPbClO2

data_[Sb4Pb4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6750] _cell_length_b [12.57...

1.913

0.0

0.4454

0.0

MP

Li5SbO5

data_[Li10Sb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8278] _cell_length_b [4.0679] _cell_length_c [5.8794] _ce...

2.914

0.0

0.5413

0.0

MP

Li3MnO3

data_[Li36Mn12O36] 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 [P321] _cell_length_a [9.6257] _cell_length_b [9.6257] _cell_length_c [9.7939] _c...

0.744

0.07

0.264

0.0706

MP

Ba2BiSbO6

data_[Ba8Bi4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6727] _cell_length_b [8.6...

1.644

0.009

0.4128

0.014

MP

Co3B7ClO13

data_[Co18B42Cl6O78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [R3c] _cell_length_a [8.6245] _cell_length_b [8.624...

2.268

0.069

0.4833

0.0698

MP

CsSmS2

data_[Cs3Sm3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1996] _cell_length_b [4.1996] _cell_length_c [24.2524] _cel...

2.14

0.0

0.4702

0.0

MP

Li5Bi2P5O18

data_[Li10Bi4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7903] _cell_length_b [9.533...

3.914

0.024

0.6124

0.0305

MP

Li2MnVP2(HO5)2

data_[Li2Mn1V1P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

1.014

0.027

0.3174

0.0335

MP

HfTaNO3

data_[Hf1Ta1N1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5235] _cell_length_b [3.5896]...

1.899

0.167

0.4438

0.1366

MP

Ca2BiAsO6

data_[Ca8Bi4As4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.0260] _cell_length_b [12...

3.239

0.0

0.5665

0.0

MP

Na4PuH7O9

data_[Na8Pu2H14O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0454] _cell_length_b [8.1682...

0.834

0.0

0.283

0.0

MP

H(WO3)2

data_[H4W8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7345] _cell_length_b [7.7345] _cell_length_c [7.7345] _cell_a...

0.299

0.348

0.1444

0.2316

MP

Ba3Sr2Ca4Mg3(SiO4)6

data_[Ba3Sr2Ca4Mg3Si6O24] 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 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

4.894

0.014

0.6678

0.0199

MP

KPdN

data_[K4Pd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6084] _cell_length_b [3.7492] _cell_length_c [6.4600] _cell_...

0.256

0.226

0.1293

0.1705

MP

Na2Th(MoO4)3

data_[Na8Th4Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5392] _cell_length_b [11....

3.521

0.015

0.5866

0.021

MP

MgF2

data_[Mg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.0123] _cell_length_b [5.0123] _cell_length_c [5.0123] _cell_angle_alpha [90.0000] _cell_ang...

6.719

0.066

0.7478

0.0675

MP

TlMo2Cl7O2

data_[Tl2Mo4Cl14O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.2346] _cell_length_b [9.84...

2.418

0.047

0.4979

0.0518

MP

Li3Ni2(PO4)3

data_[Li18Ni12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4693] _cell_length_b [8.46...

0.106

0.062

0.0673

0.0643

MP

SOF2

data_[S8O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.4377] _cell_length_b [7.3016] _cell_length_c [15.0192] _cell...

5.289

0.0

0.6872

0.0

MP

KYS2

data_[K3Y3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0526] _cell_length_b [4.0526] _cell_length_c [22.2203] _cell_an...

2.322

0.0

0.4886

0.0

MP

Bi6O5F8

data_[Bi6O5F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1260] _cell_length_b [5.8376] _cell_length_c [12.4664] _cell_an...

2.78

0.072

0.5303

0.0722

MP

Pr(NO5)3

data_[Pr2N6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [7.0731] _cell_length_b [8.8365] _cell_length_c [11.7008] _cell_...

0.363

0.311

0.1653

0.2141

MP

Li2VCrP2(O4F)2

data_[Li2V1Cr1P2O8F2] 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 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_nam...

2.094

0.002

0.4653

0.0042

MP

Li2MoO3

data_[Li4Mo2O6] 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 [P-1] _cell_length_a [5.2524] _cell_length_b [5.2596] _cell_length_c [5.2617] _cell_...

1.364

0.0

0.3743

0.0

MP

Cs3GaSe3

data_[Cs12Ga4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7098] _cell_length_b [14.0749] _cell_length_c [11.397...

2.356

0.0

0.492

0.0

MP

KAuSe2

data_[K2Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9050] _cell_length_b [7.9050] _cell_length_c [3.7596] _ce...

0.885

0.0

0.2932

0.0

MP

AlSn3Se2ClO8

data_[Al2Sn6Se4Cl2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length...

2.614

0.249

0.5159

0.1829

MP

Cs3ScF6

data_[Cs12Sc4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7758] _cell_length_b [9.7758] _cell_length_c [9.7758] _c...

6.347

0.013

0.7333

0.0188

MP

Li2Cr4Si4O13

data_[Li4Cr8Si8O26] 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 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 [6.9399] _cell_length_b [7.873...

1.471

0.054

0.3896

0.0577

MP

TlSnI3

data_[Tl4Sn4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6484] _cell_length_b [15.2007] _cell_length_c [11.9204] _c...

1.862

0.0

0.4395

0.0

MP

Li4Co3O7

data_[Li8Co6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0563] _cell_length_b [5.8807] _cell_length_c [8.7063] _cell_...

0.512

0.066

0.2083

0.0675

MP

Li2HN

data_[Li6H3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6031] _cell_length_b [3.6031] _cell_length_c [9.0970] _cell_an...

2.565

0.086

0.5115

0.0827

MP

Ca7NbSi4O17F

data_[Ca14Nb2Si8O34F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 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 [Pc] _cell_length_a ...

3.551

0.0

0.5887

0.0

MP

Li3Ti2(PO4)3

data_[Li12Ti8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.4888] _cell_length_b [8.90...

0.016

0.094

0.0153

0.0886

MP

FeN3Cl5

data_[Fe4N12Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7537] _cell_length_b [8.7282] _cell_length_c [14.7855] _c...

0.608

1.181

0.2327

0.499

MP

Na2Mn2Cd(PO4)3

data_[Na8Mn8Cd4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

0.081

0.0

0.0548

0.0

MP

CoH8(BrO2)2

data_[Co2H16Br4O8] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1224] _cell_length_b [7.59...

2.199

0.048

0.4763

0.0526

MP

Ti(FeO2)3

data_[Ti4Fe12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0401] _cell_length_b [6.0641] _cell_length_c [14.7731] _cel...

0.7

0.121

0.2543

0.1073

MP

SiO2

data_[Si32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2767] _cell_length_b [21.0230] _cell_length_c [10.0775] _cell_angle_alpha [90.0000] _cell...

0.922

0.347

0.3003

0.2311