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	Sc4S3N2	data_[Sc8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1228] _cell_length_b [3.5919] _cell_length_c [9.1993] _cell_...	1.416	0.042	0.3819	0.0474
MP	CrOF	data_[Cr4O4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1234] _cell_length_b [4.6005] _cell_length_c [5.6261] _cell...	1.664	0.076	0.4153	0.0752
MP	BaPb2(SO4)3	data_[Ba4Pb8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1210] _cell_length_b [5.5182]...	4.175	0.005	0.6283	0.0088
MP	NaNbN2	data_[Na16Nb16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6519] _cell_length_b [11.3370] _cell_length_c [15.9597] ...	2.281	0.0	0.4846	0.0
MP	Ho2WO6	data_[Ho16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2729] _cell_length_b [8.6667] _cell_length_c [20.9992...	3.672	0.015	0.5968	0.021
MP	Cs2K2Pd2N8O25	data_[Cs8K8Pd8N32O100] 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 Pd 2.2000 1.4000 0.8462 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...	0.199	0.046	0.1078	0.0509
MP	LiY2Ag	data_[Li2Y4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.2475] _cell_length_b [12.2699] _cell_length_c [17.3690] _c...	0.263	2.314	0.1319	0.7037
MP	SmMgS3	data_[Sm4Mg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.8934] _cell_length_b [11.4810] _cell_length_c [6.8228] _ce...	0.211	0.373	0.1125	0.2429
MP	Ga2Fe(PO4)3	data_[Ga4Fe2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [C2] _cell_length_a [8.7205] _cell_length_b [4.9828] ...	2.824	0.023	0.5339	0.0295
MP	Li5V3P8O29	data_[Li20V12P32O116] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [16.9754] _cell_length_b [9.817...	0.375	0.036	0.169	0.042
MP	Tl4PbI6	data_[Tl8Pb2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.1236] _cell_length_b [19.5435] _cell_length_c [4.6803] _c...	2.326	0.017	0.489	0.0232
MP	NaVPO5	data_[Na4V4P4O20] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4492] _cell_length_b [6.4878] ...	1.657	0.028	0.4144	0.0345
MP	Mg(BH4)2	data_[Mg24B48H192] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.9220] _cell_length_b [15.9220] _cell_length_c [15.9220]...	6.713	0.0	0.7476	0.0
MP	Ba3Si3N5ClO	data_[Ba12Si12N20Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 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 [Cc] _cell_length_a...	1.833	0.04	0.4361	0.0456
MP	Fe7(P2O7)4	data_[Fe28P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.5739] _cell_length_b [9.8519] _cell_length_c [23.9539] ...	1.021	0.006	0.3187	0.0101
MP	Th4P6PbO24	data_[Th4P6Pb1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9118] _cell_length_b [8.2288] ...	4.487	0.0	0.6461	0.0
MP	Sc57Pt13	data_[Sc114Pt26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [14.5017] _cell_length_b [14.5017] _cell_length_c [14.5017] _cell_angle_alpha [90.0000] _...	0.1	0.0	0.0644	0.0
MP	SnPbS2	data_[Sn2Pb2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.0999] _cell_length_b [4.4254] _cell_length_c [11.7017] _c...	0.84	0.014	0.2842	0.0199
MP	KNbW2O9	data_[K3Nb3W6O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9531] _cell_length_b [13.0327] _...	1.771	0.006	0.4286	0.0101
MP	BH3OF4	data_[B2H6O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7386] _cell_length_b [6.1406] _cel...	7.657	0.0	0.7812	0.0
MP	Mg2CoMo3S8	data_[Mg6Co3Mo9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3830] _cell_length_b [7.38...	0.041	0.398	0.0323	0.2539
MP	H5C2NO	data_[H90C36N18O18] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [11.6043] _cell_length_b [11.6043...	4.97	0.057	0.6716	0.0602
MP	Dy6Se11	data_[Dy24Se44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.5804] _cell_length_b [11.6253] _cell_length_c [12.0754] _cell_angle_alpha [89.9023] _cel...	0.527	0.0	0.2122	0.0
MP	Sr3Ti5O13	data_[Sr15Ti25O65] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2/m] _cell_length_a [5.6661] _cell_length_b [11.8368] _cell_length_c [31.8711] ...	1.885	0.044	0.4421	0.0492
MP	LiFe4(PO4)3	data_[Li4Fe16P12O48] 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 [Cc] _cell_length_a [11.8325] _cell_length_b [12.77...	2.438	0.079	0.4998	0.0775
MP	K2Na2Sm4Nb2O13	data_[K8Na8Sm16Nb8O52] 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 Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	3.762	0.0	0.6027	0.0
MP	Ge2C2(SF2)3	data_[Ge32C32S48F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.1203] _cell_length_b [16....	3.034	0.305	0.5509	0.2112
MP	InPbCl3	data_[In2Pb2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2259] _cell_length_b [8.0638] _cell_length_c [5.7570] _cell...	2.901	0.018	0.5403	0.0243
MP	Ba8Bi4O17	data_[Ba8Bi4O17] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4236] _cell_length_b [6.4251] _cell_length_c [14.4728] _cell...	0.857	0.02	0.2876	0.0264
MP	Pr7BP2O17	data_[Pr28B4P8O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 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 [6.9831] _cell_length_b [17.93...	4.72	0.0	0.6587	0.0
MP	LiNbP2O7	data_[Li2Nb2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 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 [4.9860] _cell_length_b [8.7100...	0.237	0.134	0.1224	0.1159
MP	BaZnO2	data_[Ba3Zn3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9723] _cell_length_b [5.9723] _cell_length_c [6.8270] _ce...	2.272	0.0	0.4837	0.0
MP	MnZnO3	data_[Mn6Zn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0524] _cell_length_b [5.0524] _cell_length_c [13.9659] _cel...	1.795	0.006	0.4315	0.0101
MP	ZnGaPS	data_[Zn3Ga3P3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8778] _cell_length_b [3.8778] ...	1.67	0.024	0.4161	0.0305
MP	LaSbO4	data_[La4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4392] _cell_length_b [5.1588] _cell_length_c [13.7186] _...	3.009	0.0	0.5489	0.0
MP	LiFeSiO4	data_[Li6Fe6Si6O24] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1969] _cell_length_b [5.196...	3.03	0.083	0.5506	0.0805
MP	Na6U(Mo2O9)2	data_[Na12U2Mo8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1887] _cell_length_b [9.7549...	2.236	0.013	0.4801	0.0188
MP	Sn3BF9	data_[Sn12B4F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5495] _cell_length_b [7.7901] _cell_length_c [10.9590] _...	4.402	0.0	0.6414	0.0
MP	Co2BP4H2Pb4ClO18	data_[Co36B18P72H36Pb72Cl18O324] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0....	3.019	0.037	0.5497	0.0429
MP	Zn(InS2)2	data_[Zn6In12S24] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9312] _cell_length_b [3.9312] _cell_length_c [75.6319] _ce...	0.076	0.07	0.0522	0.0706
MP	RbZnF3	data_[Rb6Zn6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0155] _cell_length_b [6.0155] _cell_length_c [14.7193]...	4.078	0.0	0.6225	0.0
MP	NbTlO3	data_[Nb8Tl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6540] _cell_length_b [7.6583] _cell_length_c [13.2576] _cell...	0.955	0.0	0.3066	0.0
MP	RbSi2Mo3P6O25	data_[Rb2Si4Mo6P12O50] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 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 [P-31c] _cell_length...	0.367	1.057	0.1665	0.4688
MP	LiCN	data_[Li4C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8180] _cell_length_b [3.7321] _cell_length_c [6.5955] _cell_a...	5.531	0.308	0.6985	0.2127
MP	LiCrPO4	data_[Li8Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.3013] _cell_length_b [16.7...	2.575	0.069	0.5124	0.0698
MP	LuBO3	data_[Lu6B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.9240] _cell_length_b [4.9240] _cell_length_c [16.2171] _cell...	5.302	0.0	0.6879	0.0
MP	LiB(CN)4	data_[Li1B1C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.5512] _cell_length_b [5.5512] ...	6.348	0.34	0.7334	0.2279
MP	GaH20C2S2NO14	data_[Ga2H40C4S4N2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...	5.12	0.085	0.6791	0.082
MP	LiCNO	data_[Li3C3N3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [R3m] _cell_length_a [3.2880] _cell_length_b [3.2880] _c...	4.811	0.054	0.6635	0.0577
MP	TiPb(S2O7)3	data_[Ti4Pb4S24O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2296] _cell_length_b [13....	2.737	0.0	0.5266	0.0
MP	Li2VO2F	data_[Li10V5O10F5] 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 [3.0156] _cell_length_b [7.3573] _...	0.779	0.094	0.2715	0.0886
MP	ZnIn2O4	data_[Zn4In8O16] 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 [Pnma] _cell_length_a [9.8952] _cell_length_b [3.1870] _cell_length_c [11.0440] _ce...	0.469	0.199	0.1965	0.1555
MP	Nb2NiO6	data_[Nb4Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8030] _cell_length_b [4.8030] _cell_length_c [9.1940] ...	2.146	0.033	0.4708	0.0392
MP	Li4Ti3V6O18	data_[Li8Ti6V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.9873] _cell_length_b [9.0...	1.028	0.083	0.3199	0.0805
MP	Na2HgP6(NO9)2	data_[Na8Hg4P24N8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 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 ...	0.006	0.437	0.007	0.2704
MP	Tl2Cu2SnTe4	data_[Tl8Cu8Sn4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [11.9701] _cell_length_b [1...	0.179	0.031	0.0997	0.0374
MP	P3IrO9	data_[P36Ir12O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.3049] _cell_length_b [19.4474] _cell_length_c [9.5249] _ce...	2.047	0.016	0.4603	0.0221
MP	Cs4Ba(PO3)6	data_[Cs8Ba2P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [11.7461] _cell_length_b [11.7...	5.106	0.0	0.6784	0.0
MP	CsLa(SO4)2	data_[Cs4La4S8O32] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1315] _cell_length_b [5.55...	4.34	0.0	0.6379	0.0
MP	Na2MgCrF7	data_[Na8Mg4Cr4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2704] _cell_length_b [10.4...	4.255	0.0	0.633	0.0
MP	Rb2Be3Zn2F12	data_[Rb8Be12Zn8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.1936] _cell_length_b [1...	5.839	0.0	0.7122	0.0
MP	CsK2InF6	data_[Cs4K8In4F24] 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 [9.7589] _cell_length_b [9.758...	4.79	0.128	0.6624	0.112
MP	Sn21H14(Cl4O5)4	data_[Sn63H42Cl48O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [10.2541] _cell_length_b [10....	2.968	0.0	0.5457	0.0
MP	Te2MoWSe2	data_[Te2Mo1W1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4400] _cell_length_b [3.440...	0.888	0.096	0.2938	0.09
MP	Li2InBi	data_[Li8In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1062] _cell_length_b [7.1062] _cell_length_c [7.1062] _c...	0.0	0.026	0.0	0.0325
MP	Ni(IO3)2	data_[Ni4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4352] _cell_length_b [5.6141] _cell_length_c [17.8617]...	2.935	0.052	0.543	0.056
MP	HgWO4	data_[Hg4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6103] _cell_length_b [6.2170] _cell_length_c [5.2741] _cell...	2.288	0.024	0.4853	0.0305
MP	KPH3NO3	data_[K4P4H12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6...	4.834	0.0	0.6647	0.0
MP	U(PbO2)3	data_[U8Pb24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9018] _cell_length_b [8.3278] _cell_length_c [12.5599] _ce...	1.611	0.0	0.4085	0.0
MP	Cs3SbSe4	data_[Cs12Sb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4268] _cell_length_b [12.1926] _cell_length_c [10.8689...	1.387	0.0	0.3777	0.0
MP	Co4Pb(CO)16	data_[Co16Pb4C64O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [12.2595] _cell_length_b [12....	1.634	0.422	0.4115	0.2642
MP	Rb3Os2Br9	data_[Rb6Os4Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6412] _cell_length_b [7.6412] _cell_length_c [18.549...	0.487	0.0	0.2015	0.0
MP	Ba2GdSbO6	data_[Ba8Gd4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5801] _cell_length_b [8.5...	3.484	0.0	0.5841	0.0
MP	KSmH2S2O9	data_[K4Sm4H8S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	5.517	0.009	0.6979	0.014
MP	SrH2I2O7	data_[Sr4H8I8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1406] _cell_length_b [7.8888]...	3.541	0.017	0.588	0.0232
MP	LiReO5	data_[Li4Re4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8584] _cell_length_b [10.9902] _cell_length_c [6.1683] _...	0.91	0.344	0.298	0.2297
MP	RuC4(IO2)2	data_[Ru4C16I8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2216] _cell_length_b [11.1456...	2.061	0.042	0.4618	0.0474
MP	LaMn3Cr4O12	data_[La2Mn6Cr8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.5339] _cell_length_b [7.53...	1.643	0.042	0.4126	0.0474
MP	CdSnPd2	data_[Cd2Sn2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.3308] _cell_length_b [11.1037] _cell_length_c [15.7067] ...	0.702	1.637	0.2547	0.5941
MP	ScAuO2	data_[Sc2Au2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2687] _cell_length_b [3.2687] _cell_length_c [12.3061] ...	1.78	0.012	0.4297	0.0176
MP	Zn2CuPd	data_[Zn4Cu2Pd2] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5282] _cell_length_b [9.8019] _cell_length_c [13.8325] _c...	0.115	1.596	0.0716	0.5864
MP	CsLi(B3O5)2	data_[Cs4Li4B24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.5284] _cell_length_b [10....	5.202	0.001	0.6831	0.0024
MP	Ba(LaI4)2	data_[Ba2La4I16] 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/m] _cell_length_a [10.0424] _cell_length_b [14.6106] _cell_length_c [6.3823] _c...	2.156	0.078	0.4719	0.0768
MP	Mn3Al2(SiO4)3	data_[Mn24Al16Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.7431] _cell_length_b ...	3.743	0.01	0.6015	0.0152
MP	La2(N4O9)3	data_[La8N48O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [13.6286] _cell_length_b [13.6286] _cell_length_c [13.6286]...	0.009	0.461	0.0097	0.2803
MP	K3Mo12PO40	data_[K6Mo24P2O80] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [11.9276] _cell_length_b [11.92...	2.253	0.0	0.4818	0.0
MP	TeWSe	data_[Te4W4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4377] _cell_length_b [3.4377] _cell_length_c [39.1936] _cel...	0.892	0.043	0.2945	0.0483
MP	YScS3	data_[Y4Sc4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0268] _cell_length_b [9.5503] _cell_length_c [6.3982] _cell_...	1.776	0.002	0.4292	0.0042
MP	NaLiCO3	data_[Na3Li3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4184] _cell_length_b [8.4184...	4.313	0.009	0.6363	0.014
MP	Na2SnBAsO7	data_[Na4Sn2B2As2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...	1.312	0.078	0.3665	0.0768
MP	KYP2H4O9	data_[K4Y4P8H16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [7...	5.018	0.024	0.674	0.0305
MP	Nd4CuTe5(ClO5)3	data_[Nd16Cu4Te20Cl12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_lengt...	1.491	0.0	0.3924	0.0
MP	LiCuO	data_[Li8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.5009] _cell_length_b [8.5009] _cell_length_c [3.9289] _ce...	1.438	0.0	0.385	0.0
MP	NbCl4	data_[Nb4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1162] _cell_length_b [6.8970] _cell_length_c [8.7388] _cell_angle_alpha [90.0000] _cell...	1.08	0.0	0.329	0.0
MP	Sr6La14Mg7Ti13O60	data_[Sr6La14Mg7Ti13O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	1.806	0.024	0.4329	0.0305
MP	Tl2P4Pd3O14	data_[Tl8P16Pd12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [10.1453] _cell_length_b [14....	1.175	0.0	0.345	0.0
MP	CaP3H16(NO4)3	data_[Ca4P12H64N12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	4.794	0.017	0.6626	0.0232
MP	B5H4NO8	data_[B40H32N8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.7155] _cell_length_b [12.1134]...	5.73	0.0	0.7074	0.0
MP	Sr3(GaAs2)2	data_[Sr12Ga8As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6515] _cell_length_b [10.6317] _cell_length_c [6.8924]...	0.677	0.0	0.249	0.0
MP	V3(O2F)2	data_[V12O16F8] 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 [Cmmm] _cell_length_a [6.5659] _cell_length_b [19.7608] _cell_length_c [3.0802] _cell_...	0.491	0.066	0.2026	0.0675

MP

Sc4S3N2

data_[Sc8S6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1228] _cell_length_b [3.5919] _cell_length_c [9.1993] _cell_...

1.416

0.042

0.3819

0.0474

MP

CrOF

data_[Cr4O4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1234] _cell_length_b [4.6005] _cell_length_c [5.6261] _cell...

1.664

0.076

0.4153

0.0752

MP

BaPb2(SO4)3

data_[Ba4Pb8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1210] _cell_length_b [5.5182]...

4.175

0.005

0.6283

0.0088

MP

NaNbN2

data_[Na16Nb16N32] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6519] _cell_length_b [11.3370] _cell_length_c [15.9597] ...

2.281

0.0

0.4846

0.0

MP

Ho2WO6

data_[Ho16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2729] _cell_length_b [8.6667] _cell_length_c [20.9992...

3.672

0.015

0.5968

0.021

MP

Cs2K2Pd2N8O25

data_[Cs8K8Pd8N32O100] 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 Pd 2.2000 1.4000 0.8462 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...

0.199

0.046

0.1078

0.0509

MP

LiY2Ag

data_[Li2Y4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.2475] _cell_length_b [12.2699] _cell_length_c [17.3690] _c...

0.263

2.314

0.1319

0.7037

MP

SmMgS3

data_[Sm4Mg4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.8934] _cell_length_b [11.4810] _cell_length_c [6.8228] _ce...

0.211

0.373

0.1125

0.2429

MP

Ga2Fe(PO4)3

data_[Ga4Fe2P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [C2] _cell_length_a [8.7205] _cell_length_b [4.9828] ...

2.824

0.023

0.5339

0.0295

MP

Li5V3P8O29

data_[Li20V12P32O116] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [16.9754] _cell_length_b [9.817...

0.375

0.036

0.169

0.042

MP

Tl4PbI6

data_[Tl8Pb2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.1236] _cell_length_b [19.5435] _cell_length_c [4.6803] _c...

2.326

0.017

0.489

0.0232

MP

NaVPO5

data_[Na4V4P4O20] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4492] _cell_length_b [6.4878] ...

1.657

0.028

0.4144

0.0345

MP

Mg(BH4)2

data_[Mg24B48H192] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.9220] _cell_length_b [15.9220] _cell_length_c [15.9220]...

6.713

0.0

0.7476

0.0

MP

Ba3Si3N5ClO

data_[Ba12Si12N20Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 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 [Cc] _cell_length_a...

1.833

0.04

0.4361

0.0456

MP

Fe7(P2O7)4

data_[Fe28P32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [8.5739] _cell_length_b [9.8519] _cell_length_c [23.9539] ...

1.021

0.006

0.3187

0.0101

MP

Th4P6PbO24

data_[Th4P6Pb1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9118] _cell_length_b [8.2288] ...

4.487

0.0

0.6461

0.0

MP

Sc57Pt13

data_[Sc114Pt26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [14.5017] _cell_length_b [14.5017] _cell_length_c [14.5017] _cell_angle_alpha [90.0000] _...

0.1

0.0

0.0644

0.0

MP

SnPbS2

data_[Sn2Pb2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.0999] _cell_length_b [4.4254] _cell_length_c [11.7017] _c...

0.84

0.014

0.2842

0.0199

MP

KNbW2O9

data_[K3Nb3W6O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9531] _cell_length_b [13.0327] _...

1.771

0.006

0.4286

0.0101

MP

BH3OF4

data_[B2H6O2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7386] _cell_length_b [6.1406] _cel...

7.657

0.0

0.7812

0.0

MP

Mg2CoMo3S8

data_[Mg6Co3Mo9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3830] _cell_length_b [7.38...

0.041

0.398

0.0323

0.2539

MP

H5C2NO

data_[H90C36N18O18] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [11.6043] _cell_length_b [11.6043...

4.97

0.057

0.6716

0.0602

MP

Dy6Se11

data_[Dy24Se44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.5804] _cell_length_b [11.6253] _cell_length_c [12.0754] _cell_angle_alpha [89.9023] _cel...

0.527

0.0

0.2122

0.0

MP

Sr3Ti5O13

data_[Sr15Ti25O65] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2/m] _cell_length_a [5.6661] _cell_length_b [11.8368] _cell_length_c [31.8711] ...

1.885

0.044

0.4421

0.0492

MP

LiFe4(PO4)3

data_[Li4Fe16P12O48] 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 [Cc] _cell_length_a [11.8325] _cell_length_b [12.77...

2.438

0.079

0.4998

0.0775

MP

K2Na2Sm4Nb2O13

data_[K8Na8Sm16Nb8O52] 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 Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

3.762

0.0

0.6027

0.0

MP

Ge2C2(SF2)3

data_[Ge32C32S48F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.1203] _cell_length_b [16....

3.034

0.305

0.5509

0.2112

MP

InPbCl3

data_[In2Pb2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2259] _cell_length_b [8.0638] _cell_length_c [5.7570] _cell...

2.901

0.018

0.5403

0.0243

MP

Ba8Bi4O17

data_[Ba8Bi4O17] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4236] _cell_length_b [6.4251] _cell_length_c [14.4728] _cell...

0.857

0.02

0.2876

0.0264

MP

Pr7BP2O17

data_[Pr28B4P8O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 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 [6.9831] _cell_length_b [17.93...

4.72

0.0

0.6587

0.0

MP

LiNbP2O7

data_[Li2Nb2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 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 [4.9860] _cell_length_b [8.7100...

0.237

0.134

0.1224

0.1159

MP

BaZnO2

data_[Ba3Zn3O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.9723] _cell_length_b [5.9723] _cell_length_c [6.8270] _ce...

2.272

0.0

0.4837

0.0

MP

MnZnO3

data_[Mn6Zn6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0524] _cell_length_b [5.0524] _cell_length_c [13.9659] _cel...

1.795

0.006

0.4315

0.0101

MP

ZnGaPS

data_[Zn3Ga3P3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8778] _cell_length_b [3.8778] ...

1.67

0.024

0.4161

0.0305

MP

LaSbO4

data_[La4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4392] _cell_length_b [5.1588] _cell_length_c [13.7186] _...

3.009

0.0

0.5489

0.0

MP

LiFeSiO4

data_[Li6Fe6Si6O24] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1969] _cell_length_b [5.196...

3.03

0.083

0.5506

0.0805

MP

Na6U(Mo2O9)2

data_[Na12U2Mo8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1887] _cell_length_b [9.7549...

2.236

0.013

0.4801

0.0188

MP

Sn3BF9

data_[Sn12B4F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5495] _cell_length_b [7.7901] _cell_length_c [10.9590] _...

4.402

0.0

0.6414

0.0

MP

Co2BP4H2Pb4ClO18

data_[Co36B18P72H36Pb72Cl18O324] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0....

3.019

0.037

0.5497

0.0429

MP

Zn(InS2)2

data_[Zn6In12S24] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9312] _cell_length_b [3.9312] _cell_length_c [75.6319] _ce...

0.076

0.07

0.0522

0.0706

MP

RbZnF3

data_[Rb6Zn6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.0155] _cell_length_b [6.0155] _cell_length_c [14.7193]...

4.078

0.0

0.6225

0.0

MP

NbTlO3

data_[Nb8Tl8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6540] _cell_length_b [7.6583] _cell_length_c [13.2576] _cell...

0.955

0.0

0.3066

0.0

MP

RbSi2Mo3P6O25

data_[Rb2Si4Mo6P12O50] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 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 [P-31c] _cell_length...

0.367

1.057

0.1665

0.4688

MP

LiCN

data_[Li4C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8180] _cell_length_b [3.7321] _cell_length_c [6.5955] _cell_a...

5.531

0.308

0.6985

0.2127

MP

LiCrPO4

data_[Li8Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.3013] _cell_length_b [16.7...

2.575

0.069

0.5124

0.0698

MP

LuBO3

data_[Lu6B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.9240] _cell_length_b [4.9240] _cell_length_c [16.2171] _cell...

5.302

0.0

0.6879

0.0

MP

LiB(CN)4

data_[Li1B1C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.5512] _cell_length_b [5.5512] ...

6.348

0.34

0.7334

0.2279

MP

GaH20C2S2NO14

data_[Ga2H40C4S4N2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...

5.12

0.085

0.6791

0.082

MP

LiCNO

data_[Li3C3N3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [R3m] _cell_length_a [3.2880] _cell_length_b [3.2880] _c...

4.811

0.054

0.6635

0.0577

MP

TiPb(S2O7)3

data_[Ti4Pb4S24O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2296] _cell_length_b [13....

2.737

0.0

0.5266

0.0

MP

Li2VO2F

data_[Li10V5O10F5] 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 [3.0156] _cell_length_b [7.3573] _...

0.779

0.094

0.2715

0.0886

MP

ZnIn2O4

data_[Zn4In8O16] 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 [Pnma] _cell_length_a [9.8952] _cell_length_b [3.1870] _cell_length_c [11.0440] _ce...

0.469

0.199

0.1965

0.1555

MP

Nb2NiO6

data_[Nb4Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8030] _cell_length_b [4.8030] _cell_length_c [9.1940] ...

2.146

0.033

0.4708

0.0392

MP

Li4Ti3V6O18

data_[Li8Ti6V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.9873] _cell_length_b [9.0...

1.028

0.083

0.3199

0.0805

MP

Na2HgP6(NO9)2

data_[Na8Hg4P24N8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 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 ...

0.006

0.437

0.007

0.2704

MP

Tl2Cu2SnTe4

data_[Tl8Cu8Sn4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [11.9701] _cell_length_b [1...

0.179

0.031

0.0997

0.0374

MP

P3IrO9

data_[P36Ir12O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.3049] _cell_length_b [19.4474] _cell_length_c [9.5249] _ce...

2.047

0.016

0.4603

0.0221

MP

Cs4Ba(PO3)6

data_[Cs8Ba2P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [11.7461] _cell_length_b [11.7...

5.106

0.0

0.6784

0.0

MP

CsLa(SO4)2

data_[Cs4La4S8O32] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1315] _cell_length_b [5.55...

4.34

0.0

0.6379

0.0

MP

Na2MgCrF7

data_[Na8Mg4Cr4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2704] _cell_length_b [10.4...

4.255

0.0

0.633

0.0

MP

Rb2Be3Zn2F12

data_[Rb8Be12Zn8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.1936] _cell_length_b [1...

5.839

0.0

0.7122

0.0

MP

CsK2InF6

data_[Cs4K8In4F24] 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 [9.7589] _cell_length_b [9.758...

4.79

0.128

0.6624

0.112

MP

Sn21H14(Cl4O5)4

data_[Sn63H42Cl48O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [10.2541] _cell_length_b [10....

2.968

0.0

0.5457

0.0

MP

Te2MoWSe2

data_[Te2Mo1W1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4400] _cell_length_b [3.440...

0.888

0.096

0.2938

0.09

MP

Li2InBi

data_[Li8In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1062] _cell_length_b [7.1062] _cell_length_c [7.1062] _c...

0.0

0.026

0.0

0.0325

MP

Ni(IO3)2

data_[Ni4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4352] _cell_length_b [5.6141] _cell_length_c [17.8617]...

2.935

0.052

0.543

0.056

MP

HgWO4

data_[Hg4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6103] _cell_length_b [6.2170] _cell_length_c [5.2741] _cell...

2.288

0.024

0.4853

0.0305

MP

KPH3NO3

data_[K4P4H12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6...

4.834

0.0

0.6647

0.0

MP

U(PbO2)3

data_[U8Pb24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9018] _cell_length_b [8.3278] _cell_length_c [12.5599] _ce...

1.611

0.0

0.4085

0.0

MP

Cs3SbSe4

data_[Cs12Sb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.4268] _cell_length_b [12.1926] _cell_length_c [10.8689...

1.387

0.0

0.3777

0.0

MP

Co4Pb(CO)16

data_[Co16Pb4C64O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [12.2595] _cell_length_b [12....

1.634

0.422

0.4115

0.2642

MP

Rb3Os2Br9

data_[Rb6Os4Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6412] _cell_length_b [7.6412] _cell_length_c [18.549...

0.487

0.0

0.2015

0.0

MP

Ba2GdSbO6

data_[Ba8Gd4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5801] _cell_length_b [8.5...

3.484

0.0

0.5841

0.0

MP

KSmH2S2O9

data_[K4Sm4H8S8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...

5.517

0.009

0.6979

0.014

MP

SrH2I2O7

data_[Sr4H8I8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1406] _cell_length_b [7.8888]...

3.541

0.017

0.588

0.0232

MP

LiReO5

data_[Li4Re4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8584] _cell_length_b [10.9902] _cell_length_c [6.1683] _...

0.91

0.344

0.298

0.2297

MP

RuC4(IO2)2

data_[Ru4C16I8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2216] _cell_length_b [11.1456...

2.061

0.042

0.4618

0.0474

MP

LaMn3Cr4O12

data_[La2Mn6Cr8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.5339] _cell_length_b [7.53...

1.643

0.042

0.4126

0.0474

MP

CdSnPd2

data_[Cd2Sn2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.3308] _cell_length_b [11.1037] _cell_length_c [15.7067] ...

0.702

1.637

0.2547

0.5941

MP

ScAuO2

data_[Sc2Au2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2687] _cell_length_b [3.2687] _cell_length_c [12.3061] ...

1.78

0.012

0.4297

0.0176

MP

Zn2CuPd

data_[Zn4Cu2Pd2] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5282] _cell_length_b [9.8019] _cell_length_c [13.8325] _c...

0.115

1.596

0.0716

0.5864

MP

CsLi(B3O5)2

data_[Cs4Li4B24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.5284] _cell_length_b [10....

5.202

0.001

0.6831

0.0024

MP

Ba(LaI4)2

data_[Ba2La4I16] 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/m] _cell_length_a [10.0424] _cell_length_b [14.6106] _cell_length_c [6.3823] _c...

2.156

0.078

0.4719

0.0768

MP

Mn3Al2(SiO4)3

data_[Mn24Al16Si24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.7431] _cell_length_b ...

3.743

0.01

0.6015

0.0152

MP

La2(N4O9)3

data_[La8N48O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [13.6286] _cell_length_b [13.6286] _cell_length_c [13.6286]...

0.009

0.461

0.0097

0.2803

MP

K3Mo12PO40

data_[K6Mo24P2O80] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [11.9276] _cell_length_b [11.92...

2.253

0.0

0.4818

0.0

MP

TeWSe

data_[Te4W4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4377] _cell_length_b [3.4377] _cell_length_c [39.1936] _cel...

0.892

0.043

0.2945

0.0483

MP

YScS3

data_[Y4Sc4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0268] _cell_length_b [9.5503] _cell_length_c [6.3982] _cell_...

1.776

0.002

0.4292

0.0042

MP

NaLiCO3

data_[Na3Li3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4184] _cell_length_b [8.4184...

4.313

0.009

0.6363

0.014

MP

Na2SnBAsO7

data_[Na4Sn2B2As2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...

1.312

0.078

0.3665

0.0768

MP

KYP2H4O9

data_[K4Y4P8H16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [7...

5.018

0.024

0.674

0.0305

MP

Nd4CuTe5(ClO5)3

data_[Nd16Cu4Te20Cl12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_lengt...

1.491

0.0

0.3924

0.0

MP

LiCuO

data_[Li8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.5009] _cell_length_b [8.5009] _cell_length_c [3.9289] _ce...

1.438

0.0

0.385

0.0

MP

NbCl4

data_[Nb4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1162] _cell_length_b [6.8970] _cell_length_c [8.7388] _cell_angle_alpha [90.0000] _cell...

1.08

0.0

0.329

0.0

MP

Sr6La14Mg7Ti13O60

data_[Sr6La14Mg7Ti13O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

1.806

0.024

0.4329

0.0305

MP

Tl2P4Pd3O14

data_[Tl8P16Pd12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [10.1453] _cell_length_b [14....

1.175

0.0

0.345

0.0

MP

CaP3H16(NO4)3

data_[Ca4P12H64N12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

4.794

0.017

0.6626

0.0232

MP

B5H4NO8

data_[B40H32N8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.7155] _cell_length_b [12.1134]...

5.73

0.0

0.7074

0.0

MP

Sr3(GaAs2)2

data_[Sr12Ga8As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6515] _cell_length_b [10.6317] _cell_length_c [6.8924]...

0.677

0.0

0.249

0.0

MP

V3(O2F)2

data_[V12O16F8] 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 [Cmmm] _cell_length_a [6.5659] _cell_length_b [19.7608] _cell_length_c [3.0802] _cell_...

0.491

0.066

0.2026

0.0675