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	SiH9C3N2Cl3	data_[Si4H36C12N8Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	4.072	0.213	0.6221	0.1634
MP	TaTeBr9	data_[Ta2Te2Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3164] _cell_length_b [12.5087] _cell_length_c [10.4768...	2.185	0.0	0.4749	0.0
MP	Li5Sb(P2O7)2	data_[Li10Sb2P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2516] _cell_length_b [8.5768...	4.291	0.05	0.6351	0.0544
MP	NbBiO4	data_[Nb4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [5.5811] _cell_length_b [7.7779] _cell_length_c [8.0512] _cell...	2.516	0.003	0.507	0.0058
MP	Ba2TaN3	data_[Ba16Ta8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2384] _cell_length_b [11.9870] _cell_length_c [13.4060] _...	2.015	0.0	0.4568	0.0
MP	Na7In3Se8	data_[Na14In6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8178] _cell_length_b [10.5827] _cell_length_c [13.6885] ...	1.43	0.0	0.3839	0.0
MP	TiMnV4O12	data_[Ti2Mn2V8O24] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.3162] _cell_length_b [9.3322]...	0.736	0.085	0.2623	0.082
MP	InBiO3	data_[In4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0956] _cell_length_b [8.2036] _cell_length_c [5.6784] _cel...	2.388	0.04	0.495	0.0456
MP	B2Pb2S5	data_[B16Pb16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [9.7470] _cell_length_b [9.7470] _cell_length_c [15.7629]...	1.736	0.0	0.4244	0.0
MP	AlH4NF4	data_[Al20H80N20F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [11.7585] _cell_length_b [...	6.654	0.003	0.7454	0.0058
MP	FeP(HO2)2	data_[Fe4P4H8O16] 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 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 [5.3339] _cell_length_b [9.4334...	1.501	0.704	0.3938	0.3681
MP	Al2Si2H8N2O9	data_[Al8Si8H32N8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 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_12_12_1] _cell_len...	0.965	0.201	0.3084	0.1566
MP	CsSmHgSe3	data_[Cs4Sm4Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3705] _cell_length_b [16...	1.363	0.0	0.3742	0.0
MP	H10C3S3N	data_[H40C12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.5782] _cell_length_b [5.9022]...	1.855	0.08	0.4387	0.0783
MP	BaSr7Ti8O24	data_[Ba1Sr7Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.9161] _cell_length_b [7.9...	1.746	0.004	0.4256	0.0073
MP	CaTm2O4	data_[Ca4Tm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2753] _cell_length_b [10.8940] _cell_length_c [10.8427] _c...	3.34	0.06	0.5739	0.0626
MP	WI3O	data_[W4I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [13.9867] _cell_length_b [13.9867] _cell_length_c [3.8678] _c...	0.886	0.033	0.2934	0.0392
MP	As9Pb7S20	data_[As18Pb14S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3596] _cell_length_b [25.9787] _cell_length_c [8.4087] _...	0.143	0.029	0.0844	0.0354
MP	H6N4O9	data_[H12N8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_12_12] _cell_length_a [4.5703] _cell_length_b [16.0308] _cell_length_c [6.1060] _c...	1.616	0.174	0.4092	0.1408
MP	Ba3La3Mn2(WO6)3	data_[Ba9La9Mn6W9O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a ...	1.495	0.117	0.393	0.1046
MP	Ca6Si3H2O13	data_[Ca12Si6H4O26] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8926] _cell_length_b [7.0061...	4.72	0.011	0.6587	0.0164
MP	IrWN5ClO4	data_[Ir4W4N20Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 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 [Pnma] _cell_length_a ...	0.331	1.419	0.1551	0.5514
MP	UTlO3	data_[U1Tl1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3577] _cell_length_b [4.3577] _cell_length_c [4.3577] _cell_...	0.274	0.0	0.1358	0.0
MP	NiRu5C17O16	data_[Ni2Ru10C34O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 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 [9.3603] _cell_length_b [10.10...	1.924	0.261	0.4466	0.1891
MP	Bi2Te2S	data_[Bi6Te6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3168] _cell_length_b [4.3168] _cell_length_c [30.1685] _cell...	0.752	0.052	0.2658	0.056
MP	Na2Mo2O5	data_[Na8Mo8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.8296] _cell_length_b [5.7919] _cell_length_c [5.6689] _ce...	0.555	0.131	0.2195	0.114
MP	V2OF8	data_[V8O4F32] 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 [P2/c] _cell_length_a [9.1092] _cell_length_b [5.3823] _cell_length_c [14.9707] _cell_a...	2.557	0.012	0.5108	0.0176
MP	AsIF12	data_[As4I4F48] 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 [Pa-3] _cell_length_a [9.6258] _cell_length_b [9.6258] _cell_length_c [9.6258] _cell_...	0.649	0.0	0.2425	0.0
MP	Ba2U(AsO5)2	data_[Ba16U8As16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 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 [11.3875] _cell_length_b [8...	2.261	0.0	0.4826	0.0
MP	Li3FeB8O15	data_[Li12Fe4B32O60] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2431] _cell_length_b [11...	3.196	0.064	0.5633	0.0659
MP	Zr2P2O9	data_[Zr8P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cmce] _cell_length_a [6.7461] _cell_length_b [8.7982] _cell_length_c [12.0367] _cell...	4.107	0.0	0.6242	0.0
MP	Se	data_[Se64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.7392] _cell_length_b [15.3090] _cell_length_c [10.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0429] _cell_...	1.77	0.0	0.4285	0.0
MP	Ba2UBeO6	data_[Ba8U4Be4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2213] _cell_length_b [8.221...	1.74	0.156	0.4248	0.1299
MP	Cs2RbYCl6	data_[Cs8Rb4Y4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5742] _cell_length_b [11...	4.934	0.007	0.6698	0.0115
MP	BaZn2Si2O7	data_[Ba4Zn8Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.0847] _cell_length_b [7.9...	3.301	0.0	0.5711	0.0
MP	NaH18C9I(NO)3	data_[Na2H36C18I2N6O6] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...	0.168	0.587	0.0951	0.3282
MP	BaCo2(PO4)2	data_[Ba1Co2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P-1] _cell_length_a [4.7679] _cell_length_b [4.8718] ...	2.087	0.026	0.4646	0.0325
MP	LiMnVP2(HO5)2	data_[Li3Mn3V3P6H6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	1.008	0.042	0.3163	0.0474
MP	In6Sn8S19	data_[In6Sn8S19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8647] _cell_length_b [15.0654] _cell_length_c [15.0962] _cel...	0.506	0.017	0.2067	0.0232
MP	AlH36C12S6(IO2)3	data_[Al3H108C36S18I9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.384	0.154	0.577	0.1286
MP	LuH2ClO2	data_[Lu2H4Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 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/m] _cell_length_a [6.1883] _cell_length_b [3.511...	4.825	0.001	0.6642	0.0024
MP	Ba5Ru2Br2O9	data_[Ba10Ru4Br4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9366] _cell_length_b ...	0.472	0.0	0.1974	0.0
MP	H2S	data_[H32S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [8.3696] _cell_length_b [8.4853] _cell_length_c [10.4253] _cell_angle_alpha [90.0000] _cell_an...	4.435	0.005	0.6432	0.0088
MP	Ba2SrI6	data_[Ba4Sr2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.9945] _cell_length_b [7.9945] _cell_length_c [15.6165]...	3.943	0.024	0.6142	0.0305
MP	Rb4CO4	data_[Rb4C1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.7654] _cell_length_b [5.7654] _cell_length_c [5.7654] _cell_...	1.835	0.264	0.4363	0.1907
MP	Cs2HgBr4	data_[Cs8Hg4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5189] _cell_length_b [8.1867] _cell_length_c [14.4413] ...	2.687	0.006	0.5223	0.0101
MP	CsUCrO6	data_[Cs4U4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5913] _cell_length_b [8.44...	0.638	0.0	0.2399	0.0
MP	C2N2O	data_[C12N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4407] _cell_length_b [9.4407] _cell_length_c [6.1607] _cell...	2.209	0.327	0.4773	0.2218
MP	Cd2B2O5	data_[Cd4B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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-1] _cell_length_a [3.5227] _cell_length_b [6.4681] _cell_length_c [10.0780] _cell_...	2.466	0.003	0.5024	0.0058
MP	K2NiF4	data_[K4Ni2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0750] _cell_length_b [4.0750] _cell_length_c [13.1995] _cel...	3.669	0.0	0.5966	0.0
MP	K4SnO3	data_[K32Sn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.5890] _cell_length_b [11.5070] _cell_length_c [19.1157] _ce...	2.302	0.0	0.4867	0.0
MP	LiCuSO4F	data_[Li8Cu8S8O32F8] 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 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 [C2/c] _cell_length_a [...	0.431	0.0	0.1858	0.0
MP	CuH11C6NO5	data_[Cu8H88C48N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...	0.422	0.156	0.1831	0.1299
MP	AgN3O4	data_[Ag8N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9670] _cell_length_b [9.9172] _cell_length_c [14.0838] _cel...	1.979	0.242	0.4528	0.1792
MP	Cs3CaFe(P2O7)2	data_[Cs12Ca4Fe4P16O56] 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 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_12_12_1] _cell_...	2.436	0.0	0.4996	0.0
MP	GaS	data_[Ga6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6370] _cell_length_b [3.6370] _cell_length_c [26.0989] _cell_angle_alpha [90.0000] _cell_an...	1.866	0.005	0.4399	0.0088
MP	K2ZrTe3	data_[K8Zr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3157] _cell_length_b [14.3660] _cell_length_c [7.0104] _...	0.374	0.0	0.1687	0.0
MP	INO4	data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [I4_1/a] _cell_length_a [4.5014] _cell_length_b [4.5014] _cell_length_c [18.0053] _cell...	1.694	0.483	0.4191	0.2891
MP	AlH15(OF)6	data_[Al2H30O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [P-1] _cell_length_a [8.1836] _cell_length_b [8.1944]...	6.131	0.0	0.7246	0.0
MP	MnCd4S5	data_[Mn3Cd12S15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1648] _cell_length_b [4.1648] _cell_length_c [50.8098] _ce...	0.242	0.017	0.1242	0.0232
MP	Rb3P6N11	data_[Rb12P24N44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [10.6142] _cell_length_b [10.6142] _cell_length_c [10.6142]...	4.058	0.0	0.6213	0.0
MP	Rb5Nd2W(NO3)11	data_[Rb20Nd8W4N44O132] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	1.39	0.251	0.3781	0.1839
MP	Ti4Bi2O11	data_[Ti16Bi8O44] 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/c] _cell_length_a [14.8928] _cell_length_b [3.8174] _cell_length_c [15.1768] _...	2.097	0.009	0.4657	0.014
MP	K4Mo6Se25O	data_[K8Mo12Se50O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7022] _cell_length_b [17.555...	0.769	0.37	0.2694	0.2415
MP	Li6Ag3F10	data_[Li24Ag12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [19.8135] _cell_length_b [9.2039] _cell_length_c [5.5623]...	0.094	0.08	0.0614	0.0783
MP	Li2Te2O5	data_[Li8Te8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6083] _cell_length_b [4.8682] _cell_length_c [12.2943] ...	3.509	0.0	0.5858	0.0
MP	KAgPSe3	data_[K12Ag12P12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6597] _cell_length_b [1...	1.37	0.0	0.3752	0.0
MP	Ba2LaI7	data_[Ba8La4I28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4919] _cell_length_b [9.2932] _cell_length_c [11.7341] _c...	1.871	0.064	0.4405	0.0659
MP	PbS	data_[Pb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1692] _cell_length_b [4.1692] _cell_length_c [7.3413] _cell_angle_alpha [90.0000] _cell...	0.012	0.062	0.0122	0.0643
MP	Cs3Fe2F9	data_[Cs6Fe4F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4574] _cell_length_b [6.4574] _cell_length_c [15.1719]...	4.042	0.0	0.6203	0.0
MP	TbPO4	data_[Tb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3374] _cell_length_b [6.8509] _cell_length_c [8.0116] _cel...	5.892	0.04	0.7145	0.0456
MP	LiCuF3	data_[Li4Cu4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9993] _cell_length_b [5.2645] _cell_length_c [8.6006] _cell_...	0.41	0.029	0.1796	0.0354
MP	La2ZnCoO6	data_[La4Zn2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 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 [5.4686] _cell_length_b [5.472...	0.578	0.008	0.2253	0.0128
MP	PbS	data_[Pb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0064] _cell_length_b [6.0064] _cell_length_c [6.0064] _cell_angle_alpha [90.0000] _cell_an...	0.467	0.0	0.196	0.0
MP	Li3Co3SbO8	data_[Li6Co6Sb2O16] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0885] _cell_length_b [6.107...	0.893	0.094	0.2947	0.0886
MP	Na2V2O5	data_[Na8V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.5168] _cell_length_b [5.5754] _cell_length_c [5.4111] _cell_a...	0.83	0.054	0.2822	0.0577
MP	OsC4ClO4	data_[Os8C32Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.4815] _cell_length_b ...	2.479	0.135	0.5036	0.1166
MP	Li2Ti2CoO6	data_[Li8Ti8Co4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0548] _cell_length_b [5.12...	2.353	0.088	0.4917	0.0842
MP	Li3BePCO7	data_[Li6Be2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 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...	5.286	0.08	0.6871	0.0783
MP	Nd3NCl6	data_[Nd24N8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.5795] _cell_length_b [11.3603] _cell_length_c [16.5125] ...	3.445	0.009	0.5814	0.014
MP	Ba3TiNb4O15	data_[Ba6Ti2Nb8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [12.6906] _cell_length_b [12....	2.452	0.015	0.5011	0.021
MP	Ga2Sb2H16C4S7N2	data_[Ga8Sb8H64C16S28N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_...	2.756	0.021	0.5282	0.0275
MP	Ge2SeS	data_[Ge4Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.7857] _cell_length_b [4.4839] _cell_length_c [10.9155] _c...	1.134	0.006	0.3382	0.0101
MP	Bi10Te2Br4O17	data_[Bi20Te4Br8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.6037] _cell_length_b [5.6...	1.023	0.037	0.319	0.0429
MP	Sr3Ta2O8	data_[Sr12Ta8O32] 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 [C2/c] _cell_length_a [10.5133] _cell_length_b [9.2094] _cell_length_c [9.4360] _c...	4.082	0.058	0.6227	0.061
MP	Na3VAsCO7	data_[Na6V2As2C2O14] 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 As 2.1800 1.1500 0.6600 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...	1.485	0.046	0.3916	0.0509
MP	Li2CuP2O7	data_[Li4Cu2P4O14] 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 [P-1] _cell_length_a [5.3090] _cell_length_b [6.2706]...	0.491	0.089	0.2026	0.0849
MP	Rb2MnV2(ClO3)2	data_[Rb4Mn2V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	1.944	0.017	0.4489	0.0232
MP	CaHfO3	data_[Ca1Hf1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [4.1051] _cel...	3.661	0.16	0.5961	0.1324
MP	Er2Sb2O7	data_[Er12Sb12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.5171] _cell_length_b [7.5171] _cell_length_c [18.4252]...	1.751	0.088	0.4262	0.0842
MP	Zr(CdN)4	data_[Zr2Cd8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0323] _cell_length_b [6.0616] _cell_length_c [8.9677] _cell_...	0.279	0.35	0.1375	0.2325
MP	Cu6MoC20S4N5Cl9	data_[Cu24Mo4C80S16N20Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_gr...	0.106	1.482	0.0673	0.5642
MP	KAs4IO6	data_[K1As4I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3633] _cell_length_b [5.3633]...	2.338	0.0	0.4902	0.0
MP	H12C4Se(NO)2	data_[H48C16Se4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9...	3.479	0.331	0.5837	0.2236
MP	LiEu2CI3N2	data_[Li16Eu32C16I48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 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 [Fd-3m] _cell_lengt...	1.026	0.0	0.3196	0.0
MP	Na2Zr12B2I5Cl23	data_[Na4Zr24B4I10Cl46] 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 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a...	1.254	0.0	0.3576	0.0
MP	VF4	data_[V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8394] _cell_length_b [7.9055] _cell_length_c [3.0834] _cell_angle_alpha [90.0000] _cell_angle...	2.769	0.053	0.5293	0.0569
MP	VO2F	data_[V6O12F6] 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 [P-1] _cell_length_a [5.0535] _cell_length_b [5.0616] _cell_length_c [12.9968] _cell_an...	1.075	0.069	0.3282	0.0698
MP	Ca2B3(HO)13	data_[Ca4B6H26O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4013] _cell_length_b [8.0367] ...	5.05	0.017	0.6756	0.0232
MP	AlHg2SbCl4	data_[Al8Hg16Sb8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.4422] _cell_length_b [...	1.197	0.0	0.3486	0.0

MP

SiH9C3N2Cl3

data_[Si4H36C12N8Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

4.072

0.213

0.6221

0.1634

MP

TaTeBr9

data_[Ta2Te2Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3164] _cell_length_b [12.5087] _cell_length_c [10.4768...

2.185

0.0

0.4749

0.0

MP

Li5Sb(P2O7)2

data_[Li10Sb2P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2516] _cell_length_b [8.5768...

4.291

0.05

0.6351

0.0544

MP

NbBiO4

data_[Nb4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [5.5811] _cell_length_b [7.7779] _cell_length_c [8.0512] _cell...

2.516

0.003

0.507

0.0058

MP

Ba2TaN3

data_[Ba16Ta8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.2384] _cell_length_b [11.9870] _cell_length_c [13.4060] _...

2.015

0.0

0.4568

0.0

MP

Na7In3Se8

data_[Na14In6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8178] _cell_length_b [10.5827] _cell_length_c [13.6885] ...

1.43

0.0

0.3839

0.0

MP

TiMnV4O12

data_[Ti2Mn2V8O24] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.3162] _cell_length_b [9.3322]...

0.736

0.085

0.2623

0.082

MP

InBiO3

data_[In4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0956] _cell_length_b [8.2036] _cell_length_c [5.6784] _cel...

2.388

0.04

0.495

0.0456

MP

B2Pb2S5

data_[B16Pb16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [9.7470] _cell_length_b [9.7470] _cell_length_c [15.7629]...

1.736

0.0

0.4244

0.0

MP

AlH4NF4

data_[Al20H80N20F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [11.7585] _cell_length_b [...

6.654

0.003

0.7454

0.0058

MP

FeP(HO2)2

data_[Fe4P4H8O16] 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 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 [5.3339] _cell_length_b [9.4334...

1.501

0.704

0.3938

0.3681

MP

Al2Si2H8N2O9

data_[Al8Si8H32N8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 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_12_12_1] _cell_len...

0.965

0.201

0.3084

0.1566

MP

CsSmHgSe3

data_[Cs4Sm4Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3705] _cell_length_b [16...

1.363

0.0

0.3742

0.0

MP

H10C3S3N

data_[H40C12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.5782] _cell_length_b [5.9022]...

1.855

0.08

0.4387

0.0783

MP

BaSr7Ti8O24

data_[Ba1Sr7Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.9161] _cell_length_b [7.9...

1.746

0.004

0.4256

0.0073

MP

CaTm2O4

data_[Ca4Tm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2753] _cell_length_b [10.8940] _cell_length_c [10.8427] _c...

3.34

0.06

0.5739

0.0626

MP

WI3O

data_[W4I12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [13.9867] _cell_length_b [13.9867] _cell_length_c [3.8678] _c...

0.886

0.033

0.2934

0.0392

MP

As9Pb7S20

data_[As18Pb14S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3596] _cell_length_b [25.9787] _cell_length_c [8.4087] _...

0.143

0.029

0.0844

0.0354

MP

H6N4O9

data_[H12N8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_12_12] _cell_length_a [4.5703] _cell_length_b [16.0308] _cell_length_c [6.1060] _c...

1.616

0.174

0.4092

0.1408

MP

Ba3La3Mn2(WO6)3

data_[Ba9La9Mn6W9O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a ...

1.495

0.117

0.393

0.1046

MP

Ca6Si3H2O13

data_[Ca12Si6H4O26] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8926] _cell_length_b [7.0061...

4.72

0.011

0.6587

0.0164

MP

IrWN5ClO4

data_[Ir4W4N20Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 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 [Pnma] _cell_length_a ...

0.331

1.419

0.1551

0.5514

MP

UTlO3

data_[U1Tl1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3577] _cell_length_b [4.3577] _cell_length_c [4.3577] _cell_...

0.274

0.0

0.1358

0.0

MP

NiRu5C17O16

data_[Ni2Ru10C34O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 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 [9.3603] _cell_length_b [10.10...

1.924

0.261

0.4466

0.1891

MP

Bi2Te2S

data_[Bi6Te6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3168] _cell_length_b [4.3168] _cell_length_c [30.1685] _cell...

0.752

0.052

0.2658

0.056

MP

Na2Mo2O5

data_[Na8Mo8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.8296] _cell_length_b [5.7919] _cell_length_c [5.6689] _ce...

0.555

0.131

0.2195

0.114

MP

V2OF8

data_[V8O4F32] 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 [P2/c] _cell_length_a [9.1092] _cell_length_b [5.3823] _cell_length_c [14.9707] _cell_a...

2.557

0.012

0.5108

0.0176

MP

AsIF12

data_[As4I4F48] 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 [Pa-3] _cell_length_a [9.6258] _cell_length_b [9.6258] _cell_length_c [9.6258] _cell_...

0.649

0.0

0.2425

0.0

MP

Ba2U(AsO5)2

data_[Ba16U8As16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 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 [11.3875] _cell_length_b [8...

2.261

0.0

0.4826

0.0

MP

Li3FeB8O15

data_[Li12Fe4B32O60] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2431] _cell_length_b [11...

3.196

0.064

0.5633

0.0659

MP

Zr2P2O9

data_[Zr8P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cmce] _cell_length_a [6.7461] _cell_length_b [8.7982] _cell_length_c [12.0367] _cell...

4.107

0.0

0.6242

0.0

MP

Se

data_[Se64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.7392] _cell_length_b [15.3090] _cell_length_c [10.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0429] _cell_...

1.77

0.0

0.4285

0.0

MP

Ba2UBeO6

data_[Ba8U4Be4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2213] _cell_length_b [8.221...

1.74

0.156

0.4248

0.1299

MP

Cs2RbYCl6

data_[Cs8Rb4Y4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5742] _cell_length_b [11...

4.934

0.007

0.6698

0.0115

MP

BaZn2Si2O7

data_[Ba4Zn8Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.0847] _cell_length_b [7.9...

3.301

0.0

0.5711

0.0

MP

NaH18C9I(NO)3

data_[Na2H36C18I2N6O6] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...

0.168

0.587

0.0951

0.3282

MP

BaCo2(PO4)2

data_[Ba1Co2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P-1] _cell_length_a [4.7679] _cell_length_b [4.8718] ...

2.087

0.026

0.4646

0.0325

MP

LiMnVP2(HO5)2

data_[Li3Mn3V3P6H6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

1.008

0.042

0.3163

0.0474

MP

In6Sn8S19

data_[In6Sn8S19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8647] _cell_length_b [15.0654] _cell_length_c [15.0962] _cel...

0.506

0.017

0.2067

0.0232

MP

AlH36C12S6(IO2)3

data_[Al3H108C36S18I9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.384

0.154

0.577

0.1286

MP

LuH2ClO2

data_[Lu2H4Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 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/m] _cell_length_a [6.1883] _cell_length_b [3.511...

4.825

0.001

0.6642

0.0024

MP

Ba5Ru2Br2O9

data_[Ba10Ru4Br4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9366] _cell_length_b ...

0.472

0.0

0.1974

0.0

MP

H2S

data_[H32S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [8.3696] _cell_length_b [8.4853] _cell_length_c [10.4253] _cell_angle_alpha [90.0000] _cell_an...

4.435

0.005

0.6432

0.0088

MP

Ba2SrI6

data_[Ba4Sr2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.9945] _cell_length_b [7.9945] _cell_length_c [15.6165]...

3.943

0.024

0.6142

0.0305

MP

Rb4CO4

data_[Rb4C1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.7654] _cell_length_b [5.7654] _cell_length_c [5.7654] _cell_...

1.835

0.264

0.4363

0.1907

MP

Cs2HgBr4

data_[Cs8Hg4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5189] _cell_length_b [8.1867] _cell_length_c [14.4413] ...

2.687

0.006

0.5223

0.0101

MP

CsUCrO6

data_[Cs4U4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5913] _cell_length_b [8.44...

0.638

0.0

0.2399

0.0

MP

C2N2O

data_[C12N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4407] _cell_length_b [9.4407] _cell_length_c [6.1607] _cell...

2.209

0.327

0.4773

0.2218

MP

Cd2B2O5

data_[Cd4B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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-1] _cell_length_a [3.5227] _cell_length_b [6.4681] _cell_length_c [10.0780] _cell_...

2.466

0.003

0.5024

0.0058

MP

K2NiF4

data_[K4Ni2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0750] _cell_length_b [4.0750] _cell_length_c [13.1995] _cel...

3.669

0.0

0.5966

0.0

MP

K4SnO3

data_[K32Sn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.5890] _cell_length_b [11.5070] _cell_length_c [19.1157] _ce...

2.302

0.0

0.4867

0.0

MP

LiCuSO4F

data_[Li8Cu8S8O32F8] 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 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 [C2/c] _cell_length_a [...

0.431

0.0

0.1858

0.0

MP

CuH11C6NO5

data_[Cu8H88C48N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [...

0.422

0.156

0.1831

0.1299

MP

AgN3O4

data_[Ag8N24O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9670] _cell_length_b [9.9172] _cell_length_c [14.0838] _cel...

1.979

0.242

0.4528

0.1792

MP

Cs3CaFe(P2O7)2

data_[Cs12Ca4Fe4P16O56] 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 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_12_12_1] _cell_...

2.436

0.0

0.4996

0.0

MP

GaS

data_[Ga6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6370] _cell_length_b [3.6370] _cell_length_c [26.0989] _cell_angle_alpha [90.0000] _cell_an...

1.866

0.005

0.4399

0.0088

MP

K2ZrTe3

data_[K8Zr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3157] _cell_length_b [14.3660] _cell_length_c [7.0104] _...

0.374

0.0

0.1687

0.0

MP

INO4

data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [I4_1/a] _cell_length_a [4.5014] _cell_length_b [4.5014] _cell_length_c [18.0053] _cell...

1.694

0.483

0.4191

0.2891

MP

AlH15(OF)6

data_[Al2H30O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [P-1] _cell_length_a [8.1836] _cell_length_b [8.1944]...

6.131

0.0

0.7246

0.0

MP

MnCd4S5

data_[Mn3Cd12S15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1648] _cell_length_b [4.1648] _cell_length_c [50.8098] _ce...

0.242

0.017

0.1242

0.0232

MP

Rb3P6N11

data_[Rb12P24N44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [10.6142] _cell_length_b [10.6142] _cell_length_c [10.6142]...

4.058

0.0

0.6213

0.0

MP

Rb5Nd2W(NO3)11

data_[Rb20Nd8W4N44O132] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

1.39

0.251

0.3781

0.1839

MP

Ti4Bi2O11

data_[Ti16Bi8O44] 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/c] _cell_length_a [14.8928] _cell_length_b [3.8174] _cell_length_c [15.1768] _...

2.097

0.009

0.4657

0.014

MP

K4Mo6Se25O

data_[K8Mo12Se50O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7022] _cell_length_b [17.555...

0.769

0.37

0.2694

0.2415

MP

Li6Ag3F10

data_[Li24Ag12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [19.8135] _cell_length_b [9.2039] _cell_length_c [5.5623]...

0.094

0.08

0.0614

0.0783

MP

Li2Te2O5

data_[Li8Te8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6083] _cell_length_b [4.8682] _cell_length_c [12.2943] ...

3.509

0.0

0.5858

0.0

MP

KAgPSe3

data_[K12Ag12P12Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6597] _cell_length_b [1...

1.37

0.0

0.3752

0.0

MP

Ba2LaI7

data_[Ba8La4I28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4919] _cell_length_b [9.2932] _cell_length_c [11.7341] _c...

1.871

0.064

0.4405

0.0659

MP

PbS

data_[Pb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1692] _cell_length_b [4.1692] _cell_length_c [7.3413] _cell_angle_alpha [90.0000] _cell...

0.012

0.062

0.0122

0.0643

MP

Cs3Fe2F9

data_[Cs6Fe4F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4574] _cell_length_b [6.4574] _cell_length_c [15.1719]...

4.042

0.0

0.6203

0.0

MP

TbPO4

data_[Tb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3374] _cell_length_b [6.8509] _cell_length_c [8.0116] _cel...

5.892

0.04

0.7145

0.0456

MP

LiCuF3

data_[Li4Cu4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9993] _cell_length_b [5.2645] _cell_length_c [8.6006] _cell_...

0.41

0.029

0.1796

0.0354

MP

La2ZnCoO6

data_[La4Zn2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 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 [5.4686] _cell_length_b [5.472...

0.578

0.008

0.2253

0.0128

MP

PbS

data_[Pb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0064] _cell_length_b [6.0064] _cell_length_c [6.0064] _cell_angle_alpha [90.0000] _cell_an...

0.467

0.0

0.196

0.0

MP

Li3Co3SbO8

data_[Li6Co6Sb2O16] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0885] _cell_length_b [6.107...

0.893

0.094

0.2947

0.0886

MP

Na2V2O5

data_[Na8V8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.5168] _cell_length_b [5.5754] _cell_length_c [5.4111] _cell_a...

0.83

0.054

0.2822

0.0577

MP

OsC4ClO4

data_[Os8C32Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.4815] _cell_length_b ...

2.479

0.135

0.5036

0.1166

MP

Li2Ti2CoO6

data_[Li8Ti8Co4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0548] _cell_length_b [5.12...

2.353

0.088

0.4917

0.0842

MP

Li3BePCO7

data_[Li6Be2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 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...

5.286

0.08

0.6871

0.0783

MP

Nd3NCl6

data_[Nd24N8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.5795] _cell_length_b [11.3603] _cell_length_c [16.5125] ...

3.445

0.009

0.5814

0.014

MP

Ba3TiNb4O15

data_[Ba6Ti2Nb8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [12.6906] _cell_length_b [12....

2.452

0.015

0.5011

0.021

MP

Ga2Sb2H16C4S7N2

data_[Ga8Sb8H64C16S28N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_...

2.756

0.021

0.5282

0.0275

MP

Ge2SeS

data_[Ge4Se2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.7857] _cell_length_b [4.4839] _cell_length_c [10.9155] _c...

1.134

0.006

0.3382

0.0101

MP

Bi10Te2Br4O17

data_[Bi20Te4Br8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.6037] _cell_length_b [5.6...

1.023

0.037

0.319

0.0429

MP

Sr3Ta2O8

data_[Sr12Ta8O32] 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 [C2/c] _cell_length_a [10.5133] _cell_length_b [9.2094] _cell_length_c [9.4360] _c...

4.082

0.058

0.6227

0.061

MP

Na3VAsCO7

data_[Na6V2As2C2O14] 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 As 2.1800 1.1500 0.6600 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...

1.485

0.046

0.3916

0.0509

MP

Li2CuP2O7

data_[Li4Cu2P4O14] 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 [P-1] _cell_length_a [5.3090] _cell_length_b [6.2706]...

0.491

0.089

0.2026

0.0849

MP

Rb2MnV2(ClO3)2

data_[Rb4Mn2V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

1.944

0.017

0.4489

0.0232

MP

CaHfO3

data_[Ca1Hf1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [4.1051] _cel...

3.661

0.16

0.5961

0.1324

MP

Er2Sb2O7

data_[Er12Sb12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.5171] _cell_length_b [7.5171] _cell_length_c [18.4252]...

1.751

0.088

0.4262

0.0842

MP

Zr(CdN)4

data_[Zr2Cd8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0323] _cell_length_b [6.0616] _cell_length_c [8.9677] _cell_...

0.279

0.35

0.1375

0.2325

MP

Cu6MoC20S4N5Cl9

data_[Cu24Mo4C80S16N20Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_gr...

0.106

1.482

0.0673

0.5642

MP

KAs4IO6

data_[K1As4I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3633] _cell_length_b [5.3633]...

2.338

0.0

0.4902

0.0

MP

H12C4Se(NO)2

data_[H48C16Se4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9...

3.479

0.331

0.5837

0.2236

MP

LiEu2CI3N2

data_[Li16Eu32C16I48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 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 [Fd-3m] _cell_lengt...

1.026

0.0

0.3196

0.0

MP

Na2Zr12B2I5Cl23

data_[Na4Zr24B4I10Cl46] 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 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a...

1.254

0.0

0.3576

0.0

MP

VF4

data_[V2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8394] _cell_length_b [7.9055] _cell_length_c [3.0834] _cell_angle_alpha [90.0000] _cell_angle...

2.769

0.053

0.5293

0.0569

MP

VO2F

data_[V6O12F6] 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 [P-1] _cell_length_a [5.0535] _cell_length_b [5.0616] _cell_length_c [12.9968] _cell_an...

1.075

0.069

0.3282

0.0698

MP

Ca2B3(HO)13

data_[Ca4B6H26O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4013] _cell_length_b [8.0367] ...

5.05

0.017

0.6756

0.0232

MP

AlHg2SbCl4

data_[Al8Hg16Sb8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.4422] _cell_length_b [...

1.197

0.0

0.3486

0.0