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	BaZnAs2O7	data_[Ba4Zn4As8O28] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7458] _cell_length_b [8....	2.867	0.008	0.5375	0.0128
MP	Sn3H4(NO5)2	data_[Sn12H16N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9319] _cell_length_b [9.18...	2.678	0.285	0.5215	0.2014
MP	K2HgH2Cl4O	data_[K8Hg4H8Cl16O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 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 [Pbam] _cell_length_a [...	2.913	0.01	0.5413	0.0152
MP	LiV2NiO6	data_[Li2V4Ni2O12] 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 [5.6434] _cell_length_b [6.7729]...	0.154	0.198	0.0892	0.1549
MP	Li6Fe5CoO12	data_[Li12Fe10Co2O24] 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 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 [5.0869] _cell_length_b [8....	1.557	0.046	0.4014	0.0509
MP	LiVOF3	data_[Li2V2O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7054] _cell_length_b [5.4518] _c...	1.292	0.043	0.3635	0.0483
MP	TlGaS2	data_[Tl16Ga16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4785] _cell_length_b [10.4776] _cell_length_c [15.4269]...	1.788	0.0	0.4307	0.0
MP	Th(Se2O5)2	data_[Th8Se32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [12.0786] _cell_length_b [13.2552] _cell_length_c [12.6136] ...	3.566	0.0	0.5897	0.0
MP	Na5H7(Se2O9)2	data_[Na20H28Se16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Cc] _cell_length_a [18.0972] _cell_length_b [13.4...	3.537	0.002	0.5877	0.0042
MP	Ag4Te(PO7)2	data_[Ag8Te2P4O28] 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 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 [5.5965] _cell_length_b [18.7...	0.081	0.063	0.0548	0.0651
MP	SrCO3	data_[Sr6C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2578] _cell_length_b [5.2578] _cell_length_c [18.6436] _cell...	4.657	0.023	0.6554	0.0295
MP	LiCrSiO4	data_[Li8Cr8Si8O32] 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 [P2_1/c] _cell_length_a [5.5657] _cell_length_b [10...	2.599	0.092	0.5145	0.0871
MP	K2Mg2O3	data_[K4Mg4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9511] _cell_length_b [6.3025] _cell_length_c [6.3859] _cell...	3.079	0.008	0.5544	0.0128
MP	Na17Zr12Si11P7O72	data_[Na17Zr12Si11P7O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	4.199	0.021	0.6297	0.0275
MP	Rb4Ti3S14	data_[Rb16Ti12S56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.5210] _cell_length_b [8.3329] _cell_length_c [13.7016] ...	1.243	0.0	0.3559	0.0
MP	Li2Mg(HN)2	data_[Li8Mg4H8N8] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.1368] _cell_length_b [9.7679]...	2.309	0.0	0.4874	0.0
MP	HoCO4	data_[Ho18C18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [12.0379] _cell_length_b [12.0379] _cell_length_c [9.6540] _ce...	0.125	0.036	0.0763	0.042
MP	V2OF5	data_[V6O3F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [5.2772] _cell_length_b [5.2772] _cell_length_c [13.5084] _cell_a...	1.346	0.0	0.3716	0.0
MP	CaFeSbAs2O7	data_[Ca16Fe16Sb16As32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell...	1.524	0.144	0.3969	0.1224
MP	Na5Nd(WO4)4	data_[Na20Nd4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.7866] _cell_length_b [1...	4.838	0.001	0.6649	0.0024
MP	LiCrPO5	data_[Li4Cr4P4O20] 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 [P2_1/c] _cell_length_a [4.9806] _cell_length_b [10.3...	0.711	0.059	0.2567	0.0618
MP	KHo2Cl7	data_[K4Ho8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9215] _cell_length_b [12.6128] _cell_length_c [13.1992] ...	4.701	0.0	0.6577	0.0
MP	Nd2(OF)3	data_[Nd2O3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [5.9806] _cell_length_b [5.9806] _cell_length_c [4.0838] _cell_an...	0.772	0.327	0.2701	0.2218
MP	NaTa3O8	data_[Na4Ta12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.3122] _cell_length_b [10.5190] _cell_length_c [7.0856] _c...	2.68	0.027	0.5217	0.0335
MP	TmIO	data_[Tm2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8891] _cell_length_b [3.8891] _cell_length_c [9.9078] _cell...	3.394	0.0	0.5778	0.0
MP	MgTlP(H6O5)2	data_[Mg2Tl2P2H24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_...	4.653	0.0	0.6552	0.0
MP	LiMn2(PO4)3	data_[Li4Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4896] _cell_length_b [8.5013]...	0.416	0.039	0.1814	0.0447
MP	Sr2Ta2O7	data_[Sr8Ta8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9899] _cell_length_b [27.6595] _cell_length_c [5.7557] _ce...	2.91	0.0	0.541	0.0
MP	CsCu3S2	data_[Cs1Cu3S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3825] _cell_length_b [5.3825] _cell_length_c [6.6362] _cel...	1.685	0.0	0.418	0.0
MP	NaCaBe2B2O6F	data_[Na4Ca4Be8B8O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	5.046	0.004	0.6754	0.0073
MP	Tl2PtCl6	data_[Tl8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1085] _cell_length_b [10.1085] _cell_length_c [10.1085...	1.737	0.0	0.4245	0.0
MP	CaMn4(SiO3)5	data_[Ca2Mn8Si10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 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 [6.8063] _cell_length_b [7.82...	3.227	0.001	0.5656	0.0024
MP	Tb2Zr2O7	data_[Tb8Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.4874] _cell_length_b [10.4874] _cell_length_c [5.4572...	2.65	0.05	0.5191	0.0544
MP	Li7Ti2P7O24	data_[Li14Ti4P14O48] 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 [15.2849] _cell_length_b [5.1...	0.225	0.099	0.1179	0.0922
MP	Sr(LuSe2)2	data_[Sr4Lu8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5306] _cell_length_b [4.0898] _cell_length_c [14.7771] ...	1.431	0.0	0.384	0.0
MP	Li2GaBi	data_[Li4Ga2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.2151] _cell_length_b [11.8038] _cell_length_c [16.6965] ...	0.001	1.371	0.0017	0.5414
MP	Cs3ZnI4NO3	data_[Cs12Zn4I16N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a...	3.208	0.018	0.5642	0.0243
MP	Mn(PO3)4	data_[Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pbcn] _cell_length_a [12.7379] _cell_length_b [8.3864] _cell_length_c [9.0143] _cel...	1.274	0.021	0.3607	0.0275
MP	Fe3(P2O7)2	data_[Fe12P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnma] _cell_length_a [9.0817] _cell_length_b [12.3970] _cell_length_c [10.3264] _c...	1.9	0.0	0.4439	0.0
MP	Rb2Sn(H2N)6	data_[Rb2Sn1H12N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.7930] _cell_length_b [6.7930]...	2.536	0.0	0.5089	0.0
MP	LiBi3(BrO2)2	data_[Li2Bi6Br4O8] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.5766] _cell_length_b [5.569...	2.379	0.004	0.4942	0.0073
MP	SbH3OF6	data_[Sb8H24O8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [10.2270] _cell_length_b [10.22...	4.655	0.0	0.6553	0.0
MP	Cr(PO3)2	data_[Cr4P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2493] _cell_length_b [9.2886] _cell_length_c [5.0153] _cell...	2.16	0.041	0.4723	0.0465
MP	Li2MnPCO7	data_[Li4Mn2P2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...	0.779	0.011	0.2715	0.0164
MP	MoW3(SeS)4	data_[Mo1W3Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2555] _cell_length_b [3.2555]...	0.513	0.094	0.2085	0.0886
MP	LiMn(Si2O5)2	data_[Li4Mn4Si16O40] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [7.2963] _cell_length_b [7...	2.604	0.069	0.515	0.0698
MP	AlPO4	data_[Al3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0550] _cell_length_b [5.0550] _cell_length_c [11.1622] _ce...	5.613	0.0	0.7022	0.0
MP	Ti3Mn2Ni(PO4)6	data_[Ti9Mn6Ni3P18O72] 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 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 [R3] _cell_length_a ...	2.06	0.01	0.4617	0.0152
MP	HgCN2Cl2O	data_[Hg4C4N8Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 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 [P-1] _cell_length_a [7....	1.491	0.502	0.3924	0.2965
MP	Li2V2(SiO3)3	data_[Li12V12Si18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [10.1237] _cell_length_b [10...	1.751	0.06	0.4262	0.0626
MP	KInH8(SO6)2	data_[K4In4H32S8O48] 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 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] _cell_length_a [9...	3.93	0.005	0.6134	0.0088
MP	AsI5F6	data_[As4I20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7904] _cell_length_b [18.6104] _cell_length_c [8.9049] _ce...	1.41	0.0	0.381	0.0
MP	Li3Co2P2(O4F)2	data_[Li12Co8P8O32F8] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_...	0.175	0.062	0.0981	0.0643
MP	CaSiO3	data_[Ca12Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1514] _cell_length_b [7.3929] _cell_length_c [15.6086]...	5.136	0.0	0.6799	0.0
MP	Li4TiS4	data_[Li16Ti4S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.3113] _cell_length_b [7.8455] _cell_length_c [6.2000] _c...	2.366	0.0	0.4929	0.0
MP	YErAl2O6	data_[Y2Er2Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.4101] _cell_length_b [5.18...	5.664	0.02	0.7045	0.0264
MP	P4Se3	data_[P64Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.7289] _cell_length_b [10.4485] _cell_length_c [28.4465] _cell_angle_alpha [90.0000] _cel...	2.179	0.013	0.4743	0.0188
MP	LiMgAlF6	data_[Li3Mg3Al3F18] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.4602] _cell_length_b [8.46...	7.566	0.0	0.7782	0.0
MP	NaCa2ScZn2(SiO3)6	data_[Na4Ca8Sc4Zn8Si24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...	4.494	0.026	0.6465	0.0325
MP	Mg(AlH4)2	data_[Mg1Al2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2327] _cell_length_b [5.2327] _cell_length_c [6.0425] _cel...	4.364	0.042	0.6392	0.0474
MP	LiAlCoO3	data_[Li2Al2Co2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2975] _cell_length_b [5.4281...	2.211	0.067	0.4775	0.0682
MP	SiB2H50C21N2	data_[Si4B8H200C84N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 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 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a...	4.372	0.1	0.6397	0.0929
MP	Zr3BiF15	data_[Zr12Bi4F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6859] _cell_length_b [12.7264] _cell_length_c [8.2808] _...	5.249	0.003	0.6853	0.0058
MP	SnH7Cl3O4	data_[Sn4H28Cl12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9545] _cell_length_b [6....	3.206	0.005	0.5641	0.0088
MP	Ta3O7F	data_[Ta6O14F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5058] _cell_length_b [10.8136] _cell_length_c [3.8869] _cell...	2.224	0.0	0.4789	0.0
MP	AlTlCl4	data_[Al4Tl4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0963] _cell_length_b [7.2116] _cell_length_c [9.4778] _...	4.734	0.0	0.6595	0.0
MP	Rb3Al2(PO4)3	data_[Rb12Al8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [17.3746] _cell_length_b [8...	4.418	0.0	0.6423	0.0
MP	Eu3(AlAs2)2	data_[Eu12Al8As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.3280] _cell_length_b [10.3859] _cell_length_c [6.7697]...	0.006	0.0	0.007	0.0
MP	Ca5(GaAs3)2	data_[Ca10Ga4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.4440] _cell_length_b [13.2866] _cell_length_c [4.1746]...	0.089	0.0	0.0589	0.0
MP	KZnAs3F18	data_[K4Zn4As12F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6705] _cell_length_b [14.3...	4.317	0.0	0.6366	0.0
MP	NaTbTi2O6	data_[Na2Tb2Ti4O12] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.6494] _cell_length_b [5....	2.307	0.01	0.4872	0.0152
MP	Nb3Zn2Bi3O14	data_[Nb12Zn8Bi12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [10.6682] _cell_length_b ...	2.616	0.041	0.5161	0.0465
MP	WBr4O	data_[W2Br8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.0507] _cell_length_b [10.0507] _cell_length_c [3.8441] _cell...	1.458	0.149	0.3878	0.1255
MP	HgC6(N4Cl)3	data_[Hg2C12N24Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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_1] _cell_length_a [9.8238] _cell_length_b [7.176...	0.028	0.951	0.0239	0.4411
MP	CrF4	data_[Cr16F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1492] _cell_length_b [10.1095] _cell_length_c [7.3695] _cell_angle_alpha [90.0000] _cell...	1.571	0.0	0.4032	0.0
MP	Ti3C70Cl13	data_[Ti6C140Cl26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.3669] _cell_length_b [14.0148] _cell_length_c [16.9045] ...	0.628	0.289	0.2375	0.2033
MP	P3H22C3N9O11	data_[P12H88C12N36O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	5.138	0.027	0.68	0.0335
MP	Ca2GaAg	data_[Ca4Ga2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.8968] _cell_length_b [12.6279] _cell_length_c [17.8542] ...	0.006	1.628	0.007	0.5924
MP	Ho3Fe5O12	data_[Ho24Fe40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4902] _cell_length_b [12.4902] _cell_length_c [12.4902...	1.897	0.029	0.4435	0.0354
MP	Li4V2Cr3Fe3O16	data_[Li8V4Cr6Fe6O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	1.183	0.082	0.3463	0.0798
MP	Ba3Cd(SnS4)2	data_[Ba24Cd8Sn16S64] 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 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [14.9471] _cell_length_b [...	2.079	0.004	0.4637	0.0073
MP	BaCdPF	data_[Ba2Cd2P2F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3967] _cell_length_b [4.396...	1.149	0.009	0.3407	0.014
MP	Ca2Al3Si3HO13	data_[Ca8Al12Si12H4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length...	5.256	0.018	0.6857	0.0243
MP	Co5Se4(ClO6)2	data_[Co5Se4Cl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [P-1] _cell_length_a [6.5789] _cell_length_b [7.874...	2.556	0.001	0.5107	0.0024
MP	La2Se3	data_[La32Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1071] _cell_length_b [9.1071] _cell_length_c [27.2275] _cell_angle_alpha [90.0000] _ce...	1.58	0.0	0.4044	0.0
MP	CeSe2	data_[Ce4Se8] 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 [P6_3/mmc] _cell_length_a [4.1861] _cell_length_b [4.1861] _cell_length_c [25.6920] _cell_angle_alpha [90.0000] _c...	0.292	0.192	0.142	0.1514
MP	Na3Sr3AlP4	data_[Na6Sr6Al2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.4370] _cell_length_b [9.4...	1.123	0.0	0.3364	0.0
MP	V4CrCuO12	data_[V8Cr2Cu2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0334] _cell_length_b [8.9932]...	0.642	0.04	0.2409	0.0456
MP	HoCrO3	data_[Ho4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5975] _cell_length_b [7.6430] _cell_length_c [5.2897] _cel...	2.496	0.0	0.5052	0.0
MP	Li2V3O6	data_[Li8V12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0520] _cell_length_b [8.9158] _cell_length_c [5.1833] _cell_...	0.96	0.056	0.3075	0.0594
MP	Zn2Cr3GaSe8	data_[Zn6Cr9Ga3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5324] _cell_length_b [7....	0.451	0.033	0.1915	0.0392
MP	Na2H2CO4	data_[Na8H8C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pca2_1] _cell_length_a [10.7771] _cell_length_b [5.281...	4.169	0.002	0.6279	0.0042
MP	YZn2Pd	data_[Y2Zn4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.9723] _cell_length_b [11.7422] _cell_length_c [16.7685] _c...	0.102	2.279	0.0654	0.6987
MP	SiI3	data_[Si8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7255] _cell_length_b [13.2849] _cell_length_c [8.5030] _cell_angle_alpha [90.0000] _cell_...	2.874	0.0	0.5381	0.0
MP	Na3VS3O	data_[Na12V4S12O4] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9857] _cell_length_b [9.7495]...	1.765	0.111	0.4279	0.1005
MP	SnH8C2I3N	data_[Sn4H32C8I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a ...	2.842	0.056	0.5354	0.0594
MP	Sm2SnS5	data_[Sm4Sn2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.8491] _cell_length_b [11.4818] _cell_length_c [3.8836] _ce...	0.012	0.004	0.0122	0.0073
MP	ZnH16C4(Br2N)2	data_[Zn4H64C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P2_1/c] _cell_length...	4.243	0.056	0.6323	0.0594
MP	Na2CoP2O7	data_[Na8Co4P8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9533] _cell_length_b [5.836...	2.369	0.027	0.4932	0.0335
MP	Li6Fe2O5F2	data_[Li12Fe4O10F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9169] _cell_length_b [5.9174...	1.947	0.094	0.4492	0.0886

MP

BaZnAs2O7

data_[Ba4Zn4As8O28] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7458] _cell_length_b [8....

2.867

0.008

0.5375

0.0128

MP

Sn3H4(NO5)2

data_[Sn12H16N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9319] _cell_length_b [9.18...

2.678

0.285

0.5215

0.2014

MP

K2HgH2Cl4O

data_[K8Hg4H8Cl16O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 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 [Pbam] _cell_length_a [...

2.913

0.01

0.5413

0.0152

MP

LiV2NiO6

data_[Li2V4Ni2O12] 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 [5.6434] _cell_length_b [6.7729]...

0.154

0.198

0.0892

0.1549

MP

Li6Fe5CoO12

data_[Li12Fe10Co2O24] 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 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 [5.0869] _cell_length_b [8....

1.557

0.046

0.4014

0.0509

MP

LiVOF3

data_[Li2V2O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7054] _cell_length_b [5.4518] _c...

1.292

0.043

0.3635

0.0483

MP

TlGaS2

data_[Tl16Ga16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4785] _cell_length_b [10.4776] _cell_length_c [15.4269]...

1.788

0.0

0.4307

0.0

MP

Th(Se2O5)2

data_[Th8Se32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [12.0786] _cell_length_b [13.2552] _cell_length_c [12.6136] ...

3.566

0.0

0.5897

0.0

MP

Na5H7(Se2O9)2

data_[Na20H28Se16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Cc] _cell_length_a [18.0972] _cell_length_b [13.4...

3.537

0.002

0.5877

0.0042

MP

Ag4Te(PO7)2

data_[Ag8Te2P4O28] 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 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 [5.5965] _cell_length_b [18.7...

0.081

0.063

0.0548

0.0651

MP

SrCO3

data_[Sr6C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2578] _cell_length_b [5.2578] _cell_length_c [18.6436] _cell...

4.657

0.023

0.6554

0.0295

MP

LiCrSiO4

data_[Li8Cr8Si8O32] 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 [P2_1/c] _cell_length_a [5.5657] _cell_length_b [10...

2.599

0.092

0.5145

0.0871

MP

K2Mg2O3

data_[K4Mg4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9511] _cell_length_b [6.3025] _cell_length_c [6.3859] _cell...

3.079

0.008

0.5544

0.0128

MP

Na17Zr12Si11P7O72

data_[Na17Zr12Si11P7O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

4.199

0.021

0.6297

0.0275

MP

Rb4Ti3S14

data_[Rb16Ti12S56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.5210] _cell_length_b [8.3329] _cell_length_c [13.7016] ...

1.243

0.0

0.3559

0.0

MP

Li2Mg(HN)2

data_[Li8Mg4H8N8] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.1368] _cell_length_b [9.7679]...

2.309

0.0

0.4874

0.0

MP

HoCO4

data_[Ho18C18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [12.0379] _cell_length_b [12.0379] _cell_length_c [9.6540] _ce...

0.125

0.036

0.0763

0.042

MP

V2OF5

data_[V6O3F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [5.2772] _cell_length_b [5.2772] _cell_length_c [13.5084] _cell_a...

1.346

0.0

0.3716

0.0

MP

CaFeSbAs2O7

data_[Ca16Fe16Sb16As32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell...

1.524

0.144

0.3969

0.1224

MP

Na5Nd(WO4)4

data_[Na20Nd4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.7866] _cell_length_b [1...

4.838

0.001

0.6649

0.0024

MP

LiCrPO5

data_[Li4Cr4P4O20] 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 [P2_1/c] _cell_length_a [4.9806] _cell_length_b [10.3...

0.711

0.059

0.2567

0.0618

MP

KHo2Cl7

data_[K4Ho8Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9215] _cell_length_b [12.6128] _cell_length_c [13.1992] ...

4.701

0.0

0.6577

0.0

MP

Nd2(OF)3

data_[Nd2O3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [5.9806] _cell_length_b [5.9806] _cell_length_c [4.0838] _cell_an...

0.772

0.327

0.2701

0.2218

MP

NaTa3O8

data_[Na4Ta12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.3122] _cell_length_b [10.5190] _cell_length_c [7.0856] _c...

2.68

0.027

0.5217

0.0335

MP

TmIO

data_[Tm2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8891] _cell_length_b [3.8891] _cell_length_c [9.9078] _cell...

3.394

0.0

0.5778

0.0

MP

MgTlP(H6O5)2

data_[Mg2Tl2P2H24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_...

4.653

0.0

0.6552

0.0

MP

LiMn2(PO4)3

data_[Li4Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4896] _cell_length_b [8.5013]...

0.416

0.039

0.1814

0.0447

MP

Sr2Ta2O7

data_[Sr8Ta8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9899] _cell_length_b [27.6595] _cell_length_c [5.7557] _ce...

2.91

0.0

0.541

0.0

MP

CsCu3S2

data_[Cs1Cu3S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3825] _cell_length_b [5.3825] _cell_length_c [6.6362] _cel...

1.685

0.0

0.418

0.0

MP

NaCaBe2B2O6F

data_[Na4Ca4Be8B8O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

5.046

0.004

0.6754

0.0073

MP

Tl2PtCl6

data_[Tl8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1085] _cell_length_b [10.1085] _cell_length_c [10.1085...

1.737

0.0

0.4245

0.0

MP

CaMn4(SiO3)5

data_[Ca2Mn8Si10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 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 [6.8063] _cell_length_b [7.82...

3.227

0.001

0.5656

0.0024

MP

Tb2Zr2O7

data_[Tb8Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.4874] _cell_length_b [10.4874] _cell_length_c [5.4572...

2.65

0.05

0.5191

0.0544

MP

Li7Ti2P7O24

data_[Li14Ti4P14O48] 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 [15.2849] _cell_length_b [5.1...

0.225

0.099

0.1179

0.0922

MP

Sr(LuSe2)2

data_[Sr4Lu8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5306] _cell_length_b [4.0898] _cell_length_c [14.7771] ...

1.431

0.0

0.384

0.0

MP

Li2GaBi

data_[Li4Ga2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.2151] _cell_length_b [11.8038] _cell_length_c [16.6965] ...

0.001

1.371

0.0017

0.5414

MP

Cs3ZnI4NO3

data_[Cs12Zn4I16N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a...

3.208

0.018

0.5642

0.0243

MP

Mn(PO3)4

data_[Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pbcn] _cell_length_a [12.7379] _cell_length_b [8.3864] _cell_length_c [9.0143] _cel...

1.274

0.021

0.3607

0.0275

MP

Fe3(P2O7)2

data_[Fe12P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnma] _cell_length_a [9.0817] _cell_length_b [12.3970] _cell_length_c [10.3264] _c...

1.9

0.0

0.4439

0.0

MP

Rb2Sn(H2N)6

data_[Rb2Sn1H12N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.7930] _cell_length_b [6.7930]...

2.536

0.0

0.5089

0.0

MP

LiBi3(BrO2)2

data_[Li2Bi6Br4O8] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.5766] _cell_length_b [5.569...

2.379

0.004

0.4942

0.0073

MP

SbH3OF6

data_[Sb8H24O8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [10.2270] _cell_length_b [10.22...

4.655

0.0

0.6553

0.0

MP

Cr(PO3)2

data_[Cr4P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2493] _cell_length_b [9.2886] _cell_length_c [5.0153] _cell...

2.16

0.041

0.4723

0.0465

MP

Li2MnPCO7

data_[Li4Mn2P2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...

0.779

0.011

0.2715

0.0164

MP

MoW3(SeS)4

data_[Mo1W3Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2555] _cell_length_b [3.2555]...

0.513

0.094

0.2085

0.0886

MP

LiMn(Si2O5)2

data_[Li4Mn4Si16O40] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [7.2963] _cell_length_b [7...

2.604

0.069

0.515

0.0698

MP

AlPO4

data_[Al3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0550] _cell_length_b [5.0550] _cell_length_c [11.1622] _ce...

5.613

0.0

0.7022

0.0

MP

Ti3Mn2Ni(PO4)6

data_[Ti9Mn6Ni3P18O72] 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 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 [R3] _cell_length_a ...

2.06

0.01

0.4617

0.0152

MP

HgCN2Cl2O

data_[Hg4C4N8Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 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 [P-1] _cell_length_a [7....

1.491

0.502

0.3924

0.2965

MP

Li2V2(SiO3)3

data_[Li12V12Si18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [10.1237] _cell_length_b [10...

1.751

0.06

0.4262

0.0626

MP

KInH8(SO6)2

data_[K4In4H32S8O48] 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 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] _cell_length_a [9...

3.93

0.005

0.6134

0.0088

MP

AsI5F6

data_[As4I20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7904] _cell_length_b [18.6104] _cell_length_c [8.9049] _ce...

1.41

0.0

0.381

0.0

MP

Li3Co2P2(O4F)2

data_[Li12Co8P8O32F8] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_...

0.175

0.062

0.0981

0.0643

MP

CaSiO3

data_[Ca12Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1514] _cell_length_b [7.3929] _cell_length_c [15.6086]...

5.136

0.0

0.6799

0.0

MP

Li4TiS4

data_[Li16Ti4S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.3113] _cell_length_b [7.8455] _cell_length_c [6.2000] _c...

2.366

0.0

0.4929

0.0

MP

YErAl2O6

data_[Y2Er2Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [7.4101] _cell_length_b [5.18...

5.664

0.02

0.7045

0.0264

MP

P4Se3

data_[P64Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.7289] _cell_length_b [10.4485] _cell_length_c [28.4465] _cell_angle_alpha [90.0000] _cel...

2.179

0.013

0.4743

0.0188

MP

LiMgAlF6

data_[Li3Mg3Al3F18] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.4602] _cell_length_b [8.46...

7.566

0.0

0.7782

0.0

MP

NaCa2ScZn2(SiO3)6

data_[Na4Ca8Sc4Zn8Si24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...

4.494

0.026

0.6465

0.0325

MP

Mg(AlH4)2

data_[Mg1Al2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2327] _cell_length_b [5.2327] _cell_length_c [6.0425] _cel...

4.364

0.042

0.6392

0.0474

MP

LiAlCoO3

data_[Li2Al2Co2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2975] _cell_length_b [5.4281...

2.211

0.067

0.4775

0.0682

MP

SiB2H50C21N2

data_[Si4B8H200C84N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 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 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a...

4.372

0.1

0.6397

0.0929

MP

Zr3BiF15

data_[Zr12Bi4F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6859] _cell_length_b [12.7264] _cell_length_c [8.2808] _...

5.249

0.003

0.6853

0.0058

MP

SnH7Cl3O4

data_[Sn4H28Cl12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9545] _cell_length_b [6....

3.206

0.005

0.5641

0.0088

MP

Ta3O7F

data_[Ta6O14F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5058] _cell_length_b [10.8136] _cell_length_c [3.8869] _cell...

2.224

0.0

0.4789

0.0

MP

AlTlCl4

data_[Al4Tl4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0963] _cell_length_b [7.2116] _cell_length_c [9.4778] _...

4.734

0.0

0.6595

0.0

MP

Rb3Al2(PO4)3

data_[Rb12Al8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [17.3746] _cell_length_b [8...

4.418

0.0

0.6423

0.0

MP

Eu3(AlAs2)2

data_[Eu12Al8As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.3280] _cell_length_b [10.3859] _cell_length_c [6.7697]...

0.006

0.0

0.007

0.0

MP

Ca5(GaAs3)2

data_[Ca10Ga4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.4440] _cell_length_b [13.2866] _cell_length_c [4.1746]...

0.089

0.0

0.0589

0.0

MP

KZnAs3F18

data_[K4Zn4As12F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6705] _cell_length_b [14.3...

4.317

0.0

0.6366

0.0

MP

NaTbTi2O6

data_[Na2Tb2Ti4O12] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.6494] _cell_length_b [5....

2.307

0.01

0.4872

0.0152

MP

Nb3Zn2Bi3O14

data_[Nb12Zn8Bi12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [10.6682] _cell_length_b ...

2.616

0.041

0.5161

0.0465

MP

WBr4O

data_[W2Br8O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.0507] _cell_length_b [10.0507] _cell_length_c [3.8441] _cell...

1.458

0.149

0.3878

0.1255

MP

HgC6(N4Cl)3

data_[Hg2C12N24Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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_1] _cell_length_a [9.8238] _cell_length_b [7.176...

0.028

0.951

0.0239

0.4411

MP

CrF4

data_[Cr16F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1492] _cell_length_b [10.1095] _cell_length_c [7.3695] _cell_angle_alpha [90.0000] _cell...

1.571

0.0

0.4032

0.0

MP

Ti3C70Cl13

data_[Ti6C140Cl26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.3669] _cell_length_b [14.0148] _cell_length_c [16.9045] ...

0.628

0.289

0.2375

0.2033

MP

P3H22C3N9O11

data_[P12H88C12N36O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

5.138

0.027

0.68

0.0335

MP

Ca2GaAg

data_[Ca4Ga2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.8968] _cell_length_b [12.6279] _cell_length_c [17.8542] ...

0.006

1.628

0.007

0.5924

MP

Ho3Fe5O12

data_[Ho24Fe40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4902] _cell_length_b [12.4902] _cell_length_c [12.4902...

1.897

0.029

0.4435

0.0354

MP

Li4V2Cr3Fe3O16

data_[Li8V4Cr6Fe6O32] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

1.183

0.082

0.3463

0.0798

MP

Ba3Cd(SnS4)2

data_[Ba24Cd8Sn16S64] 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 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [14.9471] _cell_length_b [...

2.079

0.004

0.4637

0.0073

MP

BaCdPF

data_[Ba2Cd2P2F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3967] _cell_length_b [4.396...

1.149

0.009

0.3407

0.014

MP

Ca2Al3Si3HO13

data_[Ca8Al12Si12H4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length...

5.256

0.018

0.6857

0.0243

MP

Co5Se4(ClO6)2

data_[Co5Se4Cl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [P-1] _cell_length_a [6.5789] _cell_length_b [7.874...

2.556

0.001

0.5107

0.0024

MP

La2Se3

data_[La32Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1071] _cell_length_b [9.1071] _cell_length_c [27.2275] _cell_angle_alpha [90.0000] _ce...

1.58

0.0

0.4044

0.0

MP

CeSe2

data_[Ce4Se8] 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 [P6_3/mmc] _cell_length_a [4.1861] _cell_length_b [4.1861] _cell_length_c [25.6920] _cell_angle_alpha [90.0000] _c...

0.292

0.192

0.142

0.1514

MP

Na3Sr3AlP4

data_[Na6Sr6Al2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.4370] _cell_length_b [9.4...

1.123

0.0

0.3364

0.0

MP

V4CrCuO12

data_[V8Cr2Cu2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0334] _cell_length_b [8.9932]...

0.642

0.04

0.2409

0.0456

MP

HoCrO3

data_[Ho4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5975] _cell_length_b [7.6430] _cell_length_c [5.2897] _cel...

2.496

0.0

0.5052

0.0

MP

Li2V3O6

data_[Li8V12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0520] _cell_length_b [8.9158] _cell_length_c [5.1833] _cell_...

0.96

0.056

0.3075

0.0594

MP

Zn2Cr3GaSe8

data_[Zn6Cr9Ga3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5324] _cell_length_b [7....

0.451

0.033

0.1915

0.0392

MP

Na2H2CO4

data_[Na8H8C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pca2_1] _cell_length_a [10.7771] _cell_length_b [5.281...

4.169

0.002

0.6279

0.0042

MP

YZn2Pd

data_[Y2Zn4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.9723] _cell_length_b [11.7422] _cell_length_c [16.7685] _c...

0.102

2.279

0.0654

0.6987

MP

SiI3

data_[Si8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7255] _cell_length_b [13.2849] _cell_length_c [8.5030] _cell_angle_alpha [90.0000] _cell_...

2.874

0.0

0.5381

0.0

MP

Na3VS3O

data_[Na12V4S12O4] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9857] _cell_length_b [9.7495]...

1.765

0.111

0.4279

0.1005

MP

SnH8C2I3N

data_[Sn4H32C8I12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a ...

2.842

0.056

0.5354

0.0594

MP

Sm2SnS5

data_[Sm4Sn2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.8491] _cell_length_b [11.4818] _cell_length_c [3.8836] _ce...

0.012

0.004

0.0122

0.0073

MP

ZnH16C4(Br2N)2

data_[Zn4H64C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [P2_1/c] _cell_length...

4.243

0.056

0.6323

0.0594

MP

Na2CoP2O7

data_[Na8Co4P8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9533] _cell_length_b [5.836...

2.369

0.027

0.4932

0.0335

MP

Li6Fe2O5F2

data_[Li12Fe4O10F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9169] _cell_length_b [5.9174...

1.947

0.094

0.4492

0.0886