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	NaAlAsO4F	data_[Na4Al4As4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...	3.477	0.0	0.5836	0.0
MP	CuHg3As2Cl3	data_[Cu12Hg36As24Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [25.3196] _cell_length_b...	0.19	0.016	0.1042	0.0221
MP	Ca11Si4SO18	data_[Ca22Si8S2O36] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [10.5405] _cell_length_b [10....	3.525	0.025	0.5869	0.0315
MP	Na3SO4F	data_[Na36S12O48F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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/m] _cell_length_a [11.6420] _cell_length_b [7....	5.346	0.0	0.6899	0.0
MP	Ti4Fe(PO4)6	data_[Ti24Fe6P36O144] 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 [R32] _cell_length_a [8.6427] _cell_length_b [8.64...	2.328	0.0	0.4892	0.0
MP	Sb2(CN2)3	data_[Sb4C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8460] _cell_length_b [3.8581] _cell_length_c [5.2475] _cell...	1.431	0.171	0.384	0.139
MP	ErAlO3	data_[Er4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnma] _cell_length_a [5.3797] _cell_length_b [7.4098] _cell_length_c [5.1764] _cel...	6.036	0.018	0.7206	0.0243
MP	Dy2MgS4	data_[Dy16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.6630] _cell_length_b [7.5654] _cell_length_c [12.7888]...	1.312	0.013	0.3665	0.0188
MP	Na3CaPCO7	data_[Na6Ca2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...	4.475	0.0	0.6455	0.0
MP	RbGaCl4	data_[Rb4Ga4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4395] _cell_length_b [7.2793] _cell_length_c [9.5887] _...	4.408	0.0	0.6417	0.0
MP	Li3Sb17S27	data_[Li3Sb17S27] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8403] _cell_length_b [8.8491] _cell_length_c [15.4929] _cel...	0.739	0.013	0.2629	0.0188
MP	Bi3Pb3N5	data_[Bi6Pb6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6226] _cell_length_b [7.6366] _cell_length_c [10.2780] _cel...	0.738	0.443	0.2627	0.2729
MP	SrZr4(PO4)6	data_[Sr3Zr12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 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 [8.8572] _cell_length_b [8.857...	4.372	0.0	0.6397	0.0
MP	Li3MnSiCO7	data_[Li6Mn2Si2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...	1.036	0.041	0.3213	0.0465
MP	SiAg2O3	data_[Si4Ag8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6126] _cell_length_b [7.1296] _cell_length_c [10.253...	0.637	0.044	0.2397	0.0492
MP	Cs2Sn(HO2)6	data_[Cs2Sn1H6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.8626] _cell_length_b [7.8626]...	2.564	0.0	0.5114	0.0
MP	KLiTi2(PO5)2	data_[K4Li4Ti8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [Pna2_1] _cell_length_a...	3.062	0.031	0.5531	0.0374
MP	Sc2(WO4)3	data_[Sc4W6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.9742] _cell_length_b [5.8072] _cell_length_c [11.0463] _cell...	3.449	0.029	0.5816	0.0354
MP	KMn2Zn3(Si2O5)6	data_[K2Mn4Zn6Si24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6cc] _cell_length_...	0.0	0.11	0.0	0.0999
MP	LiSi3BiO8	data_[Li8Si24Bi8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.5475] _cell_length_b [12.92...	3.539	0.085	0.5879	0.082
MP	NaBi5O8	data_[Na2Bi10O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5286] _cell_length_b [7.7717] _cell_length_c [10.1067] _ce...	2.28	0.031	0.4845	0.0374
MP	YOF	data_[Y4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4406] _cell_length_b [5.4406] _cell_length_c [5.4406] _cell_an...	5.633	0.056	0.7031	0.0594
MP	Ti4Bi2O11	data_[Ti8Bi4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9306] _cell_length_b [3.7969] _cell_length_c [10.3112] _c...	2.041	0.01	0.4596	0.0152
MP	Er6Mg(GeS7)2	data_[Er6Mg1Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.7346] _cell_length_b [9.7346...	2.093	0.015	0.4652	0.021
MP	SiCl4	data_[Si4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3991] _cell_length_b [6.8559] _cell_length_c [10.4867] _cell_angle_alpha [90.0000] _c...	5.566	0.0	0.7001	0.0
MP	PBr2N	data_[P10Br20N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.6674] _cell_length_b [10.5871] _cell_length_c [12.2778] _ce...	3.112	0.0	0.5569	0.0
MP	Zn3P2	data_[Zn48P32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.4383] _cell_length_b [11.4383] _cell_length_c [11.4383] _cell_angle_alpha [90.0000] _cel...	0.373	0.024	0.1684	0.0305
MP	Li3CuSiO4	data_[Li48Cu16Si16O64] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [10.7482] _cell_length_b...	0.84	0.099	0.2842	0.0922
MP	Zn3In2O6	data_[Zn9In6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4567] _cell_length_b [3.4567] _cell_length_c [42.4880] _cel...	0.535	0.072	0.2143	0.0722
MP	Li6OsN4	data_[Li12Os2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.7536] _cell_length_b [6.7536] _cell_length_c [4.8209] ...	0.085	0.0	0.0569	0.0
MP	Cs2KNF6	data_[Cs8K4N4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9731] _cell_length_b [8.9731]...	2.986	0.038	0.5471	0.0438
MP	BaScZn3GaO7	data_[Ba2Sc2Zn6Ga2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_leng...	2.312	0.006	0.4877	0.0101
MP	PdCl2	data_[Pd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3703] _cell_length_b [3.4202] _cell_length_c [11.8752] _cell_angle_alpha [90.0000] _cell_...	1.097	0.03	0.332	0.0364
MP	Cr3O5	data_[Cr3O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8098] _cell_length_b [5.2859] _cell_length_c [5.2959] _cell_angle_alpha [113.0131] _cell_angl...	0.698	0.36	0.2538	0.237
MP	LiMnPO4F	data_[Li2Mn2P2O8F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....	0.87	0.0	0.2902	0.0
MP	LiP2WO8	data_[Li4P8W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9843] _cell_length_b [8.0658...	0.897	0.061	0.2955	0.0635
MP	LiMo(PO4)2	data_[Li4Mo4P8O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2986] _cell_length_b [...	2.687	0.043	0.5223	0.0483
MP	LiFePO4	data_[Li4Fe4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.8571] _cell_length_b [5.2514...	3.319	0.082	0.5724	0.0798
MP	Li5Cu(PO4)2	data_[Li5Cu1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9749] _cell_length_b [6.2170] _...	1.886	0.029	0.4423	0.0354
MP	Cs2KInF6	data_[Cs8K4In4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4527] _cell_length_b [9.452...	5.463	0.0	0.6954	0.0
MP	LiCdBO3	data_[Li3Cd3B3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.4339] _cell_length_b [8.4339] ...	2.116	0.0	0.4677	0.0
MP	Tl8Ge5O14	data_[Tl48Ge30O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.7711] _cell_length_b [9.7711] _cell_length_c [41.3144] _...	2.267	0.0	0.4832	0.0
MP	Bi6Cl7	data_[Bi48Cl56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [15.4212] _cell_length_b [23.4275] _cell_length_c [8.8712] _cell_angle_alpha [90.0000] _ce...	1.648	0.002	0.4133	0.0042
MP	Ba(CuS)2	data_[Ba4Cu8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2843] _cell_length_b [4.0512] _cell_length_c [10.4164] _cel...	0.903	0.0	0.2967	0.0
MP	Li13Mn2O9	data_[Li26Mn4O18] 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 [P1] _cell_length_a [5.6897] _cell_length_b [8.2226] _cell_length_c [10.0387] _cel...	0.422	0.056	0.1831	0.0594
MP	K3NpO2F5	data_[K24Np8O16F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.2833] _cell_length_b [9.28...	0.318	0.0	0.1508	0.0
MP	As(NO2)2	data_[As4N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [10.8496] _cell_length_b [6.7459] _cell_length_c [8.8527] _ce...	0.101	0.491	0.0649	0.2922
MP	CsEr10(C2I9)2	data_[Cs1Er10C4I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.4420] _cell_length_b [11.44...	0.291	0.0	0.1417	0.0
MP	La4PdO7	data_[La8Pd2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3965] _cell_length_b [4.0929] _cell_length_c [9.4232] _ce...	0.452	0.026	0.1918	0.0325
MP	Ca3(AlN2)2	data_[Ca12Al8N16] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6309] _cell_length_b [8.2895] _cell_length_c [5.5371] _c...	2.526	0.005	0.5079	0.0088
MP	FeSbAs	data_[Fe2Sb2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.0510] _cell_length_b [5.5633] _cell_length_c [6.2673] _...	0.018	0.028	0.0168	0.0345
MP	CaSmAl3O7	data_[Ca4Sm4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [10.9815] _cell_length_b [11...	4.235	0.004	0.6318	0.0073
MP	LiGdSe2	data_[Li4Gd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.7564] _cell_length_b [5.7564] _cell_length_c [11.6071...	1.267	0.013	0.3596	0.0188
MP	IrCl3	data_[Ir4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1442] _cell_length_b [10.6378] _cell_length_c [6.5152] _cell_angle_alpha [90.0000] _cell...	1.897	0.001	0.4435	0.0024
MP	Sr6Li2Cr2N8O	data_[Sr6Li2Cr2N8O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 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 [...	1.829	0.247	0.4356	0.1818
MP	Ca13Nb3(Si2O9)4	data_[Ca13Nb3Si8O36] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3825] _cell_length_b [10.53...	0.376	0.017	0.1693	0.0232
MP	Rb3BrO	data_[Rb3Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5785] _cell_length_b [5.5785] _cell_length_c [5.5785] _cel...	0.385	0.003	0.1721	0.0058
MP	UO3	data_[U10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.0746] _cell_length_b [14.5100] _cell_length_c [10.4861] _cell_angle_alpha [90.0000] _cell_a...	1.454	0.134	0.3872	0.1159
MP	SiO2	data_[Si96O192] 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 [P2_1/c] _cell_length_a [13.6063] _cell_length_b [20.4781] _cell_length_c [24.2642] _cell_angle_alpha [90.0000] _...	5.709	0.016	0.7065	0.0221
MP	LiMn2O3F	data_[Li8Mn16O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.1115] _cell_length_b [11.90...	0.004	0.076	0.0051	0.0752
MP	Co3OF5	data_[Co12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6023] _cell_length_b [6.7729] _cell_length_c [9.4216] _cell...	0.158	0.067	0.0909	0.0682
MP	P3RhO9	data_[P36Rh12O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.2604] _cell_length_b [19.3764] _cell_length_c [9.4983] _ce...	1.692	0.0	0.4189	0.0
MP	K3NaP2H8O11	data_[K12Na4P8H32O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	4.537	0.011	0.6489	0.0164
MP	CuBrO2	data_[Cu4Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.1404] _cell_length_b [11.1518] _cell_length_c [3.8568] _c...	0.442	0.195	0.1889	0.1532
MP	TlNO2	data_[Tl1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8407] _cell_length_b [4.2925] _cell_length_c [4.6545] _cell_ang...	1.732	0.112	0.4239	0.1012
MP	PrSBr	data_[Pr8S8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9631] _cell_length_b [13.9203] _cell_length_c [7.1404] _cel...	2.748	0.002	0.5275	0.0042
MP	Tb2Mn3Sb3O14	data_[Tb4Mn6Sb6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 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 [12.3630] _cell_length_b [7.3...	1.281	0.129	0.3618	0.1127
MP	ZnCu(SiO3)2	data_[Zn4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0551] _cell_length_b [9.4...	0.243	0.093	0.1246	0.0879
MP	KRbTi4(PO4)6	data_[K3Rb3Ti12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 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 [R-3] _cell_length_a ...	2.575	0.001	0.5124	0.0024
MP	CaTlF3	data_[Ca2Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.3814] _cell_length_b [6.3773] _cell_length_c [4.5086] _cell_a...	4.457	0.018	0.6445	0.0243
MP	NaNb3O8	data_[Na4Nb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4824] _cell_length_b [10.4212] _cell_length_c [7.1814] _c...	2.245	0.023	0.481	0.0295
MP	Li3Mn(PO4)2	data_[Li24Mn8P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6679] _cell_length_b [9....	1.174	0.056	0.3448	0.0594
MP	LiCoH24C8(N2O3)4	data_[Li1Co1H24C8N8O12] 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 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_n...	2.728	0.513	0.5258	0.3008
MP	Li4CoTeO6	data_[Li8Co2Te2O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2632] _cell_length_b [9.0298...	2.369	0.0	0.4932	0.0
MP	BaAs2Xe5F22	data_[Ba4As8Xe20F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [12.0320] _cell_length_b [14.2...	2.601	0.0	0.5147	0.0
MP	Ti3Fe2P6WO24	data_[Ti9Fe6P18W3O72] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...	0.073	0.035	0.0506	0.0411
MP	HfTl2PbSe4	data_[Hf4Tl8Pb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1373] _cell_length_b [8...	0.633	0.0	0.2387	0.0
MP	K5NaCe2(SO4)6	data_[K10Na2Ce4S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a...	0.077	0.0	0.0527	0.0
MP	LiSnPO4	data_[Li8Sn8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.3908] _cell_length_b [7.7211...	3.635	0.064	0.5944	0.0659
MP	Li2V2OF6	data_[Li4V4O2F12] 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 [P1] _cell_length_a [5.3208] _cell_length_b [6.9024] _c...	1.635	0.055	0.4116	0.0585
MP	CeMgS3	data_[Ce4Mg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7020] _cell_length_b [10.9256] _cell_length_c [6.8221] _ce...	0.402	0.261	0.1772	0.1891
MP	BaTeO3	data_[Ba12Te12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.1928] _cell_length_b [6.2369] _cell_length_c [12.5164] ...	3.256	0.009	0.5678	0.014
MP	Ga4GeS4	data_[Ga32Ge8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [11.6371] _cell_length_b [11.6371] _cell_length_c [11.6371] ...	1.729	0.02	0.4235	0.0264
MP	SiO2	data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.1141] _cell_length_b [5.0812] _cell_length_c [4.5272] _cell_angle_alpha [90.0000] _cell_ang...	5.239	0.26	0.6848	0.1886
MP	Li2PtO2	data_[Li4Pt2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1185] _cell_length_b [3.8760] _cell_length_c [9.0475] _cell...	1.533	0.029	0.3981	0.0354
MP	Li2CeSm(MoO4)4	data_[Li2Ce1Sm1Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4] _cell_length_...	0.139	0.053	0.0826	0.0569
MP	CsCa10(PO4)7	data_[Cs6Ca60P42O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [10.6844] _cell_length_b [10....	5.203	0.0	0.6831	0.0
MP	Cs3ZnBr5	data_[Cs12Zn4Br20] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.9358] _cell_length_b [9.9358] _cell_length_c [15.4689...	3.644	0.001	0.595	0.0024
MP	Li3GaN2	data_[Li48Ga16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.6754] _cell_length_b [9.6754] _cell_length_c [9.6754] _c...	2.739	0.0	0.5268	0.0
MP	CsLa(NbBr3)6	data_[Cs2La2Nb12Br36] 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 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.0333] _cell_length_b ...	0.981	0.0	0.3114	0.0
MP	Li2HIO	data_[Li8H4I4O4] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4919] _cell_length_b [5.6514] ...	4.324	0.0	0.637	0.0
MP	TeC2Se2(BrN2)2	data_[Te2C4Se4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...	0.033	0.61	0.0272	0.3364
MP	Na4Cu(AsO4)2	data_[Na4Cu1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9475] _cell_length_b [5.9784...	0.7	0.016	0.2543	0.0221
MP	K2NaS2ClO6	data_[K8Na4S8Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [...	5.159	0.012	0.681	0.0176
MP	CsMn2N3	data_[Cs8Mn16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9489] _cell_length_b [13.4299] _cell_length_c [9.6698] _c...	0.036	0.0	0.0291	0.0
MP	Tb2AlFeO6	data_[Tb4Al2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2597] _cell_length_b [5....	2.491	0.018	0.5047	0.0243
MP	Na2CuSbS3	data_[Na8Cu4Sb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8672] _cell_length_b [17...	1.242	0.0	0.3557	0.0
MP	RbC	data_[Rb8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4749] _cell_length_b [4.8006] _cell_length_c [9.8547] _cell_angle_alpha [90.0000] _cell_ang...	3.527	0.338	0.587	0.2269
MP	Na2GaAgCl6	data_[Na8Ga4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1167] _cell_length_b [...	1.161	0.166	0.3427	0.136
MP	CsY10(C2I9)2	data_[Cs1Y10C4I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.3291] _cell_length_b [11.3846...	0.217	0.0	0.1148	0.0

MP

NaAlAsO4F

data_[Na4Al4As4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...

3.477

0.0

0.5836

0.0

MP

CuHg3As2Cl3

data_[Cu12Hg36As24Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [25.3196] _cell_length_b...

0.19

0.016

0.1042

0.0221

MP

Ca11Si4SO18

data_[Ca22Si8S2O36] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [10.5405] _cell_length_b [10....

3.525

0.025

0.5869

0.0315

MP

Na3SO4F

data_[Na36S12O48F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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/m] _cell_length_a [11.6420] _cell_length_b [7....

5.346

0.0

0.6899

0.0

MP

Ti4Fe(PO4)6

data_[Ti24Fe6P36O144] 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 [R32] _cell_length_a [8.6427] _cell_length_b [8.64...

2.328

0.0

0.4892

0.0

MP

Sb2(CN2)3

data_[Sb4C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8460] _cell_length_b [3.8581] _cell_length_c [5.2475] _cell...

1.431

0.171

0.384

0.139

MP

ErAlO3

data_[Er4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnma] _cell_length_a [5.3797] _cell_length_b [7.4098] _cell_length_c [5.1764] _cel...

6.036

0.018

0.7206

0.0243

MP

Dy2MgS4

data_[Dy16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.6630] _cell_length_b [7.5654] _cell_length_c [12.7888]...

1.312

0.013

0.3665

0.0188

MP

Na3CaPCO7

data_[Na6Ca2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a...

4.475

0.0

0.6455

0.0

MP

RbGaCl4

data_[Rb4Ga4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4395] _cell_length_b [7.2793] _cell_length_c [9.5887] _...

4.408

0.0

0.6417

0.0

MP

Li3Sb17S27

data_[Li3Sb17S27] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8403] _cell_length_b [8.8491] _cell_length_c [15.4929] _cel...

0.739

0.013

0.2629

0.0188

MP

Bi3Pb3N5

data_[Bi6Pb6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6226] _cell_length_b [7.6366] _cell_length_c [10.2780] _cel...

0.738

0.443

0.2627

0.2729

MP

SrZr4(PO4)6

data_[Sr3Zr12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 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 [8.8572] _cell_length_b [8.857...

4.372

0.0

0.6397

0.0

MP

Li3MnSiCO7

data_[Li6Mn2Si2C2O14] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...

1.036

0.041

0.3213

0.0465

MP

SiAg2O3

data_[Si4Ag8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6126] _cell_length_b [7.1296] _cell_length_c [10.253...

0.637

0.044

0.2397

0.0492

MP

Cs2Sn(HO2)6

data_[Cs2Sn1H6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.8626] _cell_length_b [7.8626]...

2.564

0.0

0.5114

0.0

MP

KLiTi2(PO5)2

data_[K4Li4Ti8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [Pna2_1] _cell_length_a...

3.062

0.031

0.5531

0.0374

MP

Sc2(WO4)3

data_[Sc4W6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.9742] _cell_length_b [5.8072] _cell_length_c [11.0463] _cell...

3.449

0.029

0.5816

0.0354

MP

KMn2Zn3(Si2O5)6

data_[K2Mn4Zn6Si24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6cc] _cell_length_...

0.0

0.11

0.0

0.0999

MP

LiSi3BiO8

data_[Li8Si24Bi8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.5475] _cell_length_b [12.92...

3.539

0.085

0.5879

0.082

MP

NaBi5O8

data_[Na2Bi10O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5286] _cell_length_b [7.7717] _cell_length_c [10.1067] _ce...

2.28

0.031

0.4845

0.0374

MP

YOF

data_[Y4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4406] _cell_length_b [5.4406] _cell_length_c [5.4406] _cell_an...

5.633

0.056

0.7031

0.0594

MP

Ti4Bi2O11

data_[Ti8Bi4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9306] _cell_length_b [3.7969] _cell_length_c [10.3112] _c...

2.041

0.01

0.4596

0.0152

MP

Er6Mg(GeS7)2

data_[Er6Mg1Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [9.7346] _cell_length_b [9.7346...

2.093

0.015

0.4652

0.021

MP

SiCl4

data_[Si4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3991] _cell_length_b [6.8559] _cell_length_c [10.4867] _cell_angle_alpha [90.0000] _c...

5.566

0.0

0.7001

0.0

MP

PBr2N

data_[P10Br20N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.6674] _cell_length_b [10.5871] _cell_length_c [12.2778] _ce...

3.112

0.0

0.5569

0.0

MP

Zn3P2

data_[Zn48P32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.4383] _cell_length_b [11.4383] _cell_length_c [11.4383] _cell_angle_alpha [90.0000] _cel...

0.373

0.024

0.1684

0.0305

MP

Li3CuSiO4

data_[Li48Cu16Si16O64] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [10.7482] _cell_length_b...

0.84

0.099

0.2842

0.0922

MP

Zn3In2O6

data_[Zn9In6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4567] _cell_length_b [3.4567] _cell_length_c [42.4880] _cel...

0.535

0.072

0.2143

0.0722

MP

Li6OsN4

data_[Li12Os2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.7536] _cell_length_b [6.7536] _cell_length_c [4.8209] ...

0.085

0.0

0.0569

0.0

MP

Cs2KNF6

data_[Cs8K4N4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9731] _cell_length_b [8.9731]...

2.986

0.038

0.5471

0.0438

MP

BaScZn3GaO7

data_[Ba2Sc2Zn6Ga2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_leng...

2.312

0.006

0.4877

0.0101

MP

PdCl2

data_[Pd2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3703] _cell_length_b [3.4202] _cell_length_c [11.8752] _cell_angle_alpha [90.0000] _cell_...

1.097

0.03

0.332

0.0364

MP

Cr3O5

data_[Cr3O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8098] _cell_length_b [5.2859] _cell_length_c [5.2959] _cell_angle_alpha [113.0131] _cell_angl...

0.698

0.36

0.2538

0.237

MP

LiMnPO4F

data_[Li2Mn2P2O8F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....

0.87

0.0

0.2902

0.0

MP

LiP2WO8

data_[Li4P8W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9843] _cell_length_b [8.0658...

0.897

0.061

0.2955

0.0635

MP

LiMo(PO4)2

data_[Li4Mo4P8O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2986] _cell_length_b [...

2.687

0.043

0.5223

0.0483

MP

LiFePO4

data_[Li4Fe4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.8571] _cell_length_b [5.2514...

3.319

0.082

0.5724

0.0798

MP

Li5Cu(PO4)2

data_[Li5Cu1P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9749] _cell_length_b [6.2170] _...

1.886

0.029

0.4423

0.0354

MP

Cs2KInF6

data_[Cs8K4In4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4527] _cell_length_b [9.452...

5.463

0.0

0.6954

0.0

MP

LiCdBO3

data_[Li3Cd3B3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.4339] _cell_length_b [8.4339] ...

2.116

0.0

0.4677

0.0

MP

Tl8Ge5O14

data_[Tl48Ge30O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.7711] _cell_length_b [9.7711] _cell_length_c [41.3144] _...

2.267

0.0

0.4832

0.0

MP

Bi6Cl7

data_[Bi48Cl56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [15.4212] _cell_length_b [23.4275] _cell_length_c [8.8712] _cell_angle_alpha [90.0000] _ce...

1.648

0.002

0.4133

0.0042

MP

Ba(CuS)2

data_[Ba4Cu8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2843] _cell_length_b [4.0512] _cell_length_c [10.4164] _cel...

0.903

0.0

0.2967

0.0

MP

Li13Mn2O9

data_[Li26Mn4O18] 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 [P1] _cell_length_a [5.6897] _cell_length_b [8.2226] _cell_length_c [10.0387] _cel...

0.422

0.056

0.1831

0.0594

MP

K3NpO2F5

data_[K24Np8O16F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.2833] _cell_length_b [9.28...

0.318

0.0

0.1508

0.0

MP

As(NO2)2

data_[As4N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [10.8496] _cell_length_b [6.7459] _cell_length_c [8.8527] _ce...

0.101

0.491

0.0649

0.2922

MP

CsEr10(C2I9)2

data_[Cs1Er10C4I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.4420] _cell_length_b [11.44...

0.291

0.0

0.1417

0.0

MP

La4PdO7

data_[La8Pd2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3965] _cell_length_b [4.0929] _cell_length_c [9.4232] _ce...

0.452

0.026

0.1918

0.0325

MP

Ca3(AlN2)2

data_[Ca12Al8N16] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6309] _cell_length_b [8.2895] _cell_length_c [5.5371] _c...

2.526

0.005

0.5079

0.0088

MP

FeSbAs

data_[Fe2Sb2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.0510] _cell_length_b [5.5633] _cell_length_c [6.2673] _...

0.018

0.028

0.0168

0.0345

MP

CaSmAl3O7

data_[Ca4Sm4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [10.9815] _cell_length_b [11...

4.235

0.004

0.6318

0.0073

MP

LiGdSe2

data_[Li4Gd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.7564] _cell_length_b [5.7564] _cell_length_c [11.6071...

1.267

0.013

0.3596

0.0188

MP

IrCl3

data_[Ir4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1442] _cell_length_b [10.6378] _cell_length_c [6.5152] _cell_angle_alpha [90.0000] _cell...

1.897

0.001

0.4435

0.0024

MP

Sr6Li2Cr2N8O

data_[Sr6Li2Cr2N8O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 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 [...

1.829

0.247

0.4356

0.1818

MP

Ca13Nb3(Si2O9)4

data_[Ca13Nb3Si8O36] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.3825] _cell_length_b [10.53...

0.376

0.017

0.1693

0.0232

MP

Rb3BrO

data_[Rb3Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5785] _cell_length_b [5.5785] _cell_length_c [5.5785] _cel...

0.385

0.003

0.1721

0.0058

MP

UO3

data_[U10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.0746] _cell_length_b [14.5100] _cell_length_c [10.4861] _cell_angle_alpha [90.0000] _cell_a...

1.454

0.134

0.3872

0.1159

MP

SiO2

data_[Si96O192] 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 [P2_1/c] _cell_length_a [13.6063] _cell_length_b [20.4781] _cell_length_c [24.2642] _cell_angle_alpha [90.0000] _...

5.709

0.016

0.7065

0.0221

MP

LiMn2O3F

data_[Li8Mn16O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.1115] _cell_length_b [11.90...

0.004

0.076

0.0051

0.0752

MP

Co3OF5

data_[Co12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6023] _cell_length_b [6.7729] _cell_length_c [9.4216] _cell...

0.158

0.067

0.0909

0.0682

MP

P3RhO9

data_[P36Rh12O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.2604] _cell_length_b [19.3764] _cell_length_c [9.4983] _ce...

1.692

0.0

0.4189

0.0

MP

K3NaP2H8O11

data_[K12Na4P8H32O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

4.537

0.011

0.6489

0.0164

MP

CuBrO2

data_[Cu4Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.1404] _cell_length_b [11.1518] _cell_length_c [3.8568] _c...

0.442

0.195

0.1889

0.1532

MP

TlNO2

data_[Tl1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8407] _cell_length_b [4.2925] _cell_length_c [4.6545] _cell_ang...

1.732

0.112

0.4239

0.1012

MP

PrSBr

data_[Pr8S8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9631] _cell_length_b [13.9203] _cell_length_c [7.1404] _cel...

2.748

0.002

0.5275

0.0042

MP

Tb2Mn3Sb3O14

data_[Tb4Mn6Sb6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 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 [12.3630] _cell_length_b [7.3...

1.281

0.129

0.3618

0.1127

MP

ZnCu(SiO3)2

data_[Zn4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0551] _cell_length_b [9.4...

0.243

0.093

0.1246

0.0879

MP

KRbTi4(PO4)6

data_[K3Rb3Ti12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 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 [R-3] _cell_length_a ...

2.575

0.001

0.5124

0.0024

MP

CaTlF3

data_[Ca2Tl2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.3814] _cell_length_b [6.3773] _cell_length_c [4.5086] _cell_a...

4.457

0.018

0.6445

0.0243

MP

NaNb3O8

data_[Na4Nb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4824] _cell_length_b [10.4212] _cell_length_c [7.1814] _c...

2.245

0.023

0.481

0.0295

MP

Li3Mn(PO4)2

data_[Li24Mn8P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6679] _cell_length_b [9....

1.174

0.056

0.3448

0.0594

MP

LiCoH24C8(N2O3)4

data_[Li1Co1H24C8N8O12] 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 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_n...

2.728

0.513

0.5258

0.3008

MP

Li4CoTeO6

data_[Li8Co2Te2O12] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2632] _cell_length_b [9.0298...

2.369

0.0

0.4932

0.0

MP

BaAs2Xe5F22

data_[Ba4As8Xe20F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [12.0320] _cell_length_b [14.2...

2.601

0.0

0.5147

0.0

MP

Ti3Fe2P6WO24

data_[Ti9Fe6P18W3O72] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...

0.073

0.035

0.0506

0.0411

MP

HfTl2PbSe4

data_[Hf4Tl8Pb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1373] _cell_length_b [8...

0.633

0.0

0.2387

0.0

MP

K5NaCe2(SO4)6

data_[K10Na2Ce4S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a...

0.077

0.0

0.0527

0.0

MP

LiSnPO4

data_[Li8Sn8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.3908] _cell_length_b [7.7211...

3.635

0.064

0.5944

0.0659

MP

Li2V2OF6

data_[Li4V4O2F12] 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 [P1] _cell_length_a [5.3208] _cell_length_b [6.9024] _c...

1.635

0.055

0.4116

0.0585

MP

CeMgS3

data_[Ce4Mg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7020] _cell_length_b [10.9256] _cell_length_c [6.8221] _ce...

0.402

0.261

0.1772

0.1891

MP

BaTeO3

data_[Ba12Te12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.1928] _cell_length_b [6.2369] _cell_length_c [12.5164] ...

3.256

0.009

0.5678

0.014

MP

Ga4GeS4

data_[Ga32Ge8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [11.6371] _cell_length_b [11.6371] _cell_length_c [11.6371] ...

1.729

0.02

0.4235

0.0264

MP

SiO2

data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.1141] _cell_length_b [5.0812] _cell_length_c [4.5272] _cell_angle_alpha [90.0000] _cell_ang...

5.239

0.26

0.6848

0.1886

MP

Li2PtO2

data_[Li4Pt2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1185] _cell_length_b [3.8760] _cell_length_c [9.0475] _cell...

1.533

0.029

0.3981

0.0354

MP

Li2CeSm(MoO4)4

data_[Li2Ce1Sm1Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4] _cell_length_...

0.139

0.053

0.0826

0.0569

MP

CsCa10(PO4)7

data_[Cs6Ca60P42O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [10.6844] _cell_length_b [10....

5.203

0.0

0.6831

0.0

MP

Cs3ZnBr5

data_[Cs12Zn4Br20] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.9358] _cell_length_b [9.9358] _cell_length_c [15.4689...

3.644

0.001

0.595

0.0024

MP

Li3GaN2

data_[Li48Ga16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.6754] _cell_length_b [9.6754] _cell_length_c [9.6754] _c...

2.739

0.0

0.5268

0.0

MP

CsLa(NbBr3)6

data_[Cs2La2Nb12Br36] 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 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.0333] _cell_length_b ...

0.981

0.0

0.3114

0.0

MP

Li2HIO

data_[Li8H4I4O4] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4919] _cell_length_b [5.6514] ...

4.324

0.0

0.637

0.0

MP

TeC2Se2(BrN2)2

data_[Te2C4Se4Br4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...

0.033

0.61

0.0272

0.3364

MP

Na4Cu(AsO4)2

data_[Na4Cu1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9475] _cell_length_b [5.9784...

0.7

0.016

0.2543

0.0221

MP

K2NaS2ClO6

data_[K8Na4S8Cl4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [...

5.159

0.012

0.681

0.0176

MP

CsMn2N3

data_[Cs8Mn16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9489] _cell_length_b [13.4299] _cell_length_c [9.6698] _c...

0.036

0.0

0.0291

0.0

MP

Tb2AlFeO6

data_[Tb4Al2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2597] _cell_length_b [5....

2.491

0.018

0.5047

0.0243

MP

Na2CuSbS3

data_[Na8Cu4Sb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8672] _cell_length_b [17...

1.242

0.0

0.3557

0.0

MP

RbC

data_[Rb8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4749] _cell_length_b [4.8006] _cell_length_c [9.8547] _cell_angle_alpha [90.0000] _cell_ang...

3.527

0.338

0.587

0.2269

MP

Na2GaAgCl6

data_[Na8Ga4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1167] _cell_length_b [...

1.161

0.166

0.3427

0.136

MP

CsY10(C2I9)2

data_[Cs1Y10C4I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.3291] _cell_length_b [11.3846...

0.217

0.0

0.1148

0.0