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	RhF3	data_[Rh3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.0144] _cell_length_b [5.0144] _cell_length_c [7.3199] _cell_angle_alpha [90.0000] _cell_ang...	0.57	0.106	0.2233	0.0971
MP	SrCa3(PbO4)2	data_[Sr1Ca3Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.9718] _cell_length_b [3.4554]...	1.923	0.005	0.4465	0.0088
MP	Sm2Sb3Pd	data_[Sm2Sb3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [15.0936] _cell_length_b [15.0936] _cell_length_c [35.4714...	0.148	3.354	0.0866	0.8292
MP	Fe3(SiO4)2	data_[Fe6Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.8849] _cell_length_b [4.8906] _cell_length_c [10.3222] _...	1.484	0.058	0.3914	0.061
MP	K3Mo4O16F	data_[K6Mo8O32F2] 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 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 [7.9969] _cell_length_b [10.5546] ...	1.129	0.383	0.3374	0.2473
MP	Sm2AgSb3	data_[Sm2Ag1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [9.2566] _cell_length_b [9.2566] _cell_length_c [40.6546] ...	0.11	3.023	0.0692	0.7934
MP	Ba3Bi(BO2)9	data_[Ba6Bi2B18O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.3088] _cell_length_b [7.3...	4.286	0.01	0.6348	0.0152
MP	Li3Al(CoO3)2	data_[Li3Al1Co2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9061] _cell_length_b [2.90...	0.86	0.05	0.2882	0.0544
MP	LiB3H3SeO9	data_[Li8B24H24Se8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a...	0.565	0.095	0.222	0.0893
MP	TlCu7Se4	data_[Tl2Cu14Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.8368] _cell_length_b [3.9338] _cell_length_c [10.4553] _c...	0.051	0.035	0.0383	0.0411
MP	Rb2NiAs2	data_[Rb8Ni4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.0778] _cell_length_b [14.2807] _cell_length_c [6.0425] _c...	0.56	0.0	0.2208	0.0
MP	NdBi2ClO4	data_[Nd1Bi2Cl1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9603] _cell_length_b [3.9...	1.197	0.0	0.3486	0.0
MP	GeO2	data_[Ge16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6189] _cell_length_b [13.2981] _cell_length_c [7.6452] _cell_angle_alpha [90.0000] _cell_...	3.245	0.109	0.567	0.0992
MP	Na2SrV3O9	data_[Na8Sr4V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5126] _cell_length_b [15....	2.251	0.0	0.4816	0.0
MP	LiTbSe2	data_[Li1Tb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1021] _cell_length_b [4.1021] _cell_length_c [5.5953] _...	0.108	0.081	0.0683	0.079
MP	NaBeH3	data_[Na1Be1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3429] _cell_length_b [3.3429] _cell_length_c [3.3429] _cel...	0.915	0.126	0.299	0.1107
MP	GdBr3	data_[Gd4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3563] _cell_length_b [12.7681] _cell_length_c [7.4697] _cell_angle_alpha [90.0000] _cell...	2.27	0.0	0.4835	0.0
MP	TlInF6	data_[Tl3In3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6803] _cell_length_b [5.6803] _cell_length_c [14.9667] _cel...	2.657	0.02	0.5197	0.0264
MP	CdAg2GeS4	data_[Cd4Ag8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.9556] _cell_length_b [8...	0.832	0.0	0.2826	0.0
MP	Fe3O4	data_[Fe18O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0387] _cell_length_b [6.0387] _cell_length_c [14.8350] _cell_angle_alpha [90.0000] _cell_...	0.037	0.076	0.0298	0.0752
MP	Li2CrPO4F	data_[Li4Cr2P2O8F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3...	2.266	0.067	0.4831	0.0682
MP	NbVO5	data_[Nb4V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1402] _cell_length_b [5.6317] _cell_length_c [7.1129] _cell...	2.089	0.0	0.4648	0.0
MP	Li2FeF4	data_[Li4Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.8863] _cell_length_b [4.8863] _cell_length_c [8.3561] _cell_...	3.629	0.091	0.594	0.0864
MP	CsLi(H2N)2	data_[Cs3Li3H12N6] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [6.5028] _cell_length_b [6.50...	1.997	0.0	0.4548	0.0
MP	Li4Fe5P6WO24	data_[Li4Fe5P6W1O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....	2.099	0.088	0.4659	0.0842
MP	Na2ErCuCl6	data_[Na8Er4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2111] _cell_length_b [...	1.699	0.155	0.4198	0.1293
MP	Ba2SnSe3F2	data_[Ba8Sn4Se12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4911] _cell_length_b [20.1...	2.0	0.0	0.4551	0.0
MP	KLiZnS2	data_[K2Li2Zn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9804] _cell_length_b [3.9804...	2.544	0.0	0.5096	0.0
MP	MgTi3	data_[Mg1Ti3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1591] _cell_length_b [4.1591] _cell_length_c [4.1591] _cell_angle_alpha [90.0000] _cell_...	0.011	0.163	0.0114	0.1342
MP	AgTeNO5	data_[Ag4Te4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.7088] _cell_length_b [14.529...	2.021	0.005	0.4575	0.0088
MP	Na5LiFe6(SiO3)12	data_[Na10Li2Fe12Si24O72] 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 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 [C2] _cell_lengt...	2.765	0.006	0.529	0.0101
MP	LiSiBiO4	data_[Li8Si8Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [10.4743] _cell_length_b [5...	3.007	0.076	0.5488	0.0752
MP	Ag2P2PbO7	data_[Ag4P4Pb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [P-1] _cell_length_a [5.5062] _cell_length_b [7.1052]...	2.37	0.002	0.4933	0.0042
MP	Si3H	data_[Si18H6] 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 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8764] _cell_length_b [3.8764] _cell_length_c [33.6234] _cell_angle_alpha [90.0000] _cell_a...	0.901	0.032	0.2963	0.0383
MP	PrCrO3	data_[Pr1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8868] _cell_length_b [3.8868] _cell_length_c [3.8868] _cel...	1.847	0.118	0.4377	0.1053
MP	Na3ScBr6	data_[Na6Sc2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.4039] _cell_length_b [7.4039] _cell_length_c [13.2450] ...	3.375	0.0	0.5764	0.0
MP	LiGaSiO4	data_[Li18Ga18Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.8291] _cell_length_b [13...	4.229	0.0	0.6315	0.0
MP	Tl2CdSnTe4	data_[Tl4Cd2Sn2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6720] _cell_length_b [8....	0.368	0.009	0.1668	0.014
MP	K2Ag2GeSe4	data_[K16Ag16Ge8Se32] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.7142] _cell_length_b [14...	1.078	0.0	0.3287	0.0
MP	Ba4LaGe3SbSe13	data_[Ba16La4Ge12Sb4Se52] 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 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_...	1.421	0.0	0.3826	0.0
MP	LiNiPO4	data_[Li8Ni8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [9.8519] _cell_length_b [4.92...	3.551	0.038	0.5887	0.0438
MP	LiMnOF2	data_[Li4Mn4O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3900] _cell_length_b [7.0932]...	1.167	0.102	0.3437	0.0943
MP	BaH6F8	data_[Ba4H24F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [7.8977] _cell_length_b [7.8977] _cell_length_c [12.7683] _ce...	7.572	0.0	0.7784	0.0
MP	GaH8N2OF5	data_[Ga8H64N16O8F40] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [...	5.805	0.042	0.7107	0.0474
MP	Na2GeH14S3O7	data_[Na4Ge2H28S6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 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 [P-1] _cell_length_a [...	2.704	0.014	0.5238	0.0199
MP	Cs2TeBr6	data_[Cs8Te4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2586] _cell_length_b [11.2586] _cell_length_c [11.2586...	2.112	0.0	0.4673	0.0
MP	K2Zn2(MoO4)3	data_[K8Zn8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0432] _cell_length_b [9.2...	3.663	0.0	0.5962	0.0
MP	Li2Mn3(FeO4)3	data_[Li2Mn3Fe3O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1100] _cell_length_b [6.061...	0.14	0.099	0.0831	0.0922
MP	BaCu(SeO3)2	data_[Ba4Cu4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.5758] _cell_length_b [5...	0.565	0.022	0.222	0.0285
MP	Li2AlFeO4	data_[Li8Al4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9238] _cell_length_b [6...	3.143	0.032	0.5593	0.0383
MP	SrLaAl3O7	data_[Sr4La4Al12O28] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2351] _cell_length_b [11...	4.415	0.0	0.6421	0.0
MP	Na9Zr8Si4(PO6)8	data_[Na9Zr8Si4P8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	1.38	0.353	0.3766	0.2338
MP	BaGeF6	data_[Ba3Ge3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4827] _cell_length_b [7.4827] _cell_length_c [7.2378] _cel...	5.604	0.0	0.7018	0.0
MP	Al2PO8	data_[Al8P4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.0307] _cell_length_b [7.7757] _cell_length_c [7.9883] _ce...	0.004	0.439	0.0051	0.2713
MP	LiH2CO3	data_[Li4H8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.9939] _cell_length_b [6.5646...	0.084	0.455	0.0563	0.2778
MP	ZrFeSe	data_[Zr4Fe4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8510] _cell_length_b [5.8510] _cell_length_c [5.8510] _c...	0.092	0.363	0.0604	0.2384
MP	Nd4Cu2O7	data_[Nd8Cu4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8164] _cell_length_b [3.7979] _cell_length_c [8.5286] _ce...	1.519	0.043	0.3962	0.0483
MP	LiNb(PO4)2	data_[Li2Nb2P4O16] 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 [5.2026] _cell_length_b [7.7861...	2.269	0.076	0.4834	0.0752
MP	CaAgAs	data_[Ca3Ag3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2663] _cell_length_b [7.2663] _cell_length_c [4.3127] _c...	0.021	0.0	0.019	0.0
MP	Mo5N4O17	data_[Mo10N8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.9060] _cell_length_b [10.8615] _cell_length_c [12.2105] _cel...	0.19	0.637	0.1042	0.3457
MP	MgI2	data_[Mg1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2095] _cell_length_b [4.2095] _cell_length_c [7.7313] _cell_angle_alpha [90.0000] _cell_an...	3.616	0.0	0.5931	0.0
MP	K3NaMnCl6	data_[K18Na6Mn6Cl36] 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 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.1880] _cell_length_b [12...	2.463	0.0	0.5021	0.0
MP	NdLuS3	data_[Nd4Lu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8805] _cell_length_b [12.5840] _cell_length_c [9.4724] _ce...	0.805	0.0	0.277	0.0
MP	Li3V2F12	data_[Li6V4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3182] _cell_length_b [10.5285] _cell_length_c [10.4835] _c...	0.036	0.104	0.0291	0.0957
MP	SbH12C6(N3Cl2)3	data_[Sb4H48C24N36Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_l...	2.879	0.106	0.5385	0.0971
MP	ZnH6	data_[Zn4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.8531] _cell_length_b [5.7590] _cell_length_c [8.1970] _cell_angle_alpha [90.0000] _cell...	4.62	0.182	0.6534	0.1456
MP	Mg2GeO4	data_[Mg16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3499] _cell_length_b [8.3499] _cell_length_c [8.3499] _c...	3.073	0.0	0.5539	0.0
MP	Er7IrI12	data_[Er21Ir3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.6763] _cell_length_b [15.6763] _cell_length_c [10.9325] _...	0.385	0.0	0.1721	0.0
MP	CaMg30BiO32	data_[Ca1Mg30Bi1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6729] _cell_length_b [8...	0.145	0.097	0.0853	0.0907
MP	LiVF4	data_[Li2V2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.5275] _cell_length_b [6.7721] _cell_length_c [3.1311] _cell_a...	2.097	0.024	0.4657	0.0305
MP	V2OF4	data_[V8O4F16] 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 [C2/c] _cell_length_a [12.8225] _cell_length_b [4.9270] _cell_length_c [5.7106] _cell_a...	1.843	0.104	0.4372	0.0957
MP	YSb(PbO3)2	data_[Y4Sb4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3522] _cell_length_b [5.936...	2.769	0.015	0.5293	0.021
MP	LaZrF7	data_[La2Zr2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.3922] _cell_length_b [5.9166] _cell_length_c [8.5989] _cel...	6.031	0.036	0.7204	0.042
MP	Ba2Ag8S7	data_[Ba4Ag16S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [16.1502] _cell_length_b [10.9939] _cell_length_c [4.4396]...	0.965	0.007	0.3084	0.0115
MP	Tb2H16S3O20	data_[Tb8H64S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [C2/c] _cell_length_a [13.5233] _cell_length_b [6.765...	5.498	0.01	0.697	0.0152
MP	Fe2CuRh3S8	data_[Fe6Cu3Rh9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.8382] _cell_length_b [6.838...	0.048	0.061	0.0365	0.0635
MP	Cs2HgCl4	data_[Cs16Hg8Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9018] _cell_length_b [7.9240] _cell_length_c [27.8855...	3.075	0.0	0.5541	0.0
MP	C4SO2	data_[C32S8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.2552] _cell_length_b [6.0521] _cell_length_c [9.7870] _cel...	1.463	0.478	0.3885	0.2871
MP	Cs2CeO3	data_[Cs8Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.8964] _cell_length_b [14.6178] _cell_length_c [7.4830] _ce...	1.929	0.062	0.4472	0.0643
MP	SiO2	data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [17.3736] _cell_length_b [17.3736] _cell_length_c [13.0258] _cell_angle_alpha [90.0000] _c...	5.66	0.215	0.7043	0.1645
MP	ScIn3P4	data_[Sc1In3P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2171] _cell_length_b [4.2171] _cell_length_c [11.9061] _ce...	0.885	0.146	0.2932	0.1236
MP	Nb2Co4O9	data_[Nb4Co8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [5.2190] _cell_length_b [5.2190] _cell_length_c [14.3126] _cell...	1.879	0.013	0.4415	0.0188
MP	K3BP3(HO4)3	data_[K24B8P24H24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 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 [C2/c] _cell_length_a [2...	4.853	0.016	0.6657	0.0221
MP	NdGa3(BO3)4	data_[Nd3Ga9B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.5960] _cell_length_b [9.5960...	4.339	0.014	0.6378	0.0199
MP	TiP4H8N2O13	data_[Ti2P8H16N4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [P-1] _cell_length_a [5....	2.768	0.026	0.5292	0.0325
MP	Mg3Mn4O7	data_[Mg6Mn8O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1200] _cell_length_b [4.4120] _cell_length_c [21.8908] _ce...	0.993	0.072	0.3136	0.0722
MP	Li4Ti3V3(SnO8)2	data_[Li8Ti6V6Sn4O32] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	0.53	0.03	0.213	0.0364
MP	Tl4Sn5S12	data_[Tl8Sn10S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5040] _cell_length_b [9.8748] _cell_length_c [17.3679] _ce...	1.276	0.012	0.361	0.0176
MP	Li15Bi4(PdO10)2	data_[Li15Bi4Pd2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4034] _cell_length_b [8.121...	0.036	0.026	0.0291	0.0325
MP	CsErCdTe3	data_[Cs4Er4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5274] _cell_length_b [17...	1.549	0.0	0.4003	0.0
MP	Li6Co2OF11	data_[Li6Co2O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1270] _cell_length_b [5.4524] ...	0.979	0.071	0.311	0.0714
MP	NaGdO2	data_[Na4Gd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6824] _cell_length_b [4.6824] _cell_length_c [10.6389] ...	3.117	0.0	0.5573	0.0
MP	Li2MnNb3O8	data_[Li4Mn2Nb6O16] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.1345] _cell_length_b [6....	0.153	0.107	0.0888	0.0978
MP	CuCSN	data_[Cu2C2S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [P6_3mc] _cell_length_a [3.8400] _cell_length_b [3.8400]...	2.069	0.163	0.4627	0.1342
MP	SrCa3Al8(SiO5)8	data_[Sr1Ca3Al8Si8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 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 [Pm] _cell_length_a...	0.027	0.26	0.0232	0.1886
MP	HfZrOs2	data_[Hf2Zr2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6604] _cell_length_b [10.7231] _cell_length_c [12.3634] _...	0.13	4.413	0.0786	0.926
MP	Mn2Zn3(SiO4)3	data_[Mn16Zn24Si24O96] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [12.0888] _cell_length...	1.255	0.157	0.3578	0.1305
MP	BaLaTaZnO6	data_[Ba4La4Ta4Zn4O24] 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 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_lengt...	2.238	0.12	0.4803	0.1067
MP	Li5Bi(P2O7)2	data_[Li10Bi2P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2441] _cell_length_b [8.7284...	4.183	0.047	0.6288	0.0518
MP	BaMo2Se2O11	data_[Ba4Mo8Se8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [Cmc2_1] _cell_length_a [16.1036] _cell_length_b [8...	2.59	0.0	0.5137	0.0

MP

RhF3

data_[Rh3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.0144] _cell_length_b [5.0144] _cell_length_c [7.3199] _cell_angle_alpha [90.0000] _cell_ang...

0.57

0.106

0.2233

0.0971

MP

SrCa3(PbO4)2

data_[Sr1Ca3Pb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.9718] _cell_length_b [3.4554]...

1.923

0.005

0.4465

0.0088

MP

Sm2Sb3Pd

data_[Sm2Sb3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [15.0936] _cell_length_b [15.0936] _cell_length_c [35.4714...

0.148

3.354

0.0866

0.8292

MP

Fe3(SiO4)2

data_[Fe6Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.8849] _cell_length_b [4.8906] _cell_length_c [10.3222] _...

1.484

0.058

0.3914

0.061

MP

K3Mo4O16F

data_[K6Mo8O32F2] 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 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 [7.9969] _cell_length_b [10.5546] ...

1.129

0.383

0.3374

0.2473

MP

Sm2AgSb3

data_[Sm2Ag1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [9.2566] _cell_length_b [9.2566] _cell_length_c [40.6546] ...

0.11

3.023

0.0692

0.7934

MP

Ba3Bi(BO2)9

data_[Ba6Bi2B18O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.3088] _cell_length_b [7.3...

4.286

0.01

0.6348

0.0152

MP

Li3Al(CoO3)2

data_[Li3Al1Co2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9061] _cell_length_b [2.90...

0.86

0.05

0.2882

0.0544

MP

LiB3H3SeO9

data_[Li8B24H24Se8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a...

0.565

0.095

0.222

0.0893

MP

TlCu7Se4

data_[Tl2Cu14Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.8368] _cell_length_b [3.9338] _cell_length_c [10.4553] _c...

0.051

0.035

0.0383

0.0411

MP

Rb2NiAs2

data_[Rb8Ni4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.0778] _cell_length_b [14.2807] _cell_length_c [6.0425] _c...

0.56

0.0

0.2208

0.0

MP

NdBi2ClO4

data_[Nd1Bi2Cl1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9603] _cell_length_b [3.9...

1.197

0.0

0.3486

0.0

MP

GeO2

data_[Ge16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6189] _cell_length_b [13.2981] _cell_length_c [7.6452] _cell_angle_alpha [90.0000] _cell_...

3.245

0.109

0.567

0.0992

MP

Na2SrV3O9

data_[Na8Sr4V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5126] _cell_length_b [15....

2.251

0.0

0.4816

0.0

MP

LiTbSe2

data_[Li1Tb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1021] _cell_length_b [4.1021] _cell_length_c [5.5953] _...

0.108

0.081

0.0683

0.079

MP

NaBeH3

data_[Na1Be1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3429] _cell_length_b [3.3429] _cell_length_c [3.3429] _cel...

0.915

0.126

0.299

0.1107

MP

GdBr3

data_[Gd4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3563] _cell_length_b [12.7681] _cell_length_c [7.4697] _cell_angle_alpha [90.0000] _cell...

2.27

0.0

0.4835

0.0

MP

TlInF6

data_[Tl3In3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6803] _cell_length_b [5.6803] _cell_length_c [14.9667] _cel...

2.657

0.02

0.5197

0.0264

MP

CdAg2GeS4

data_[Cd4Ag8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.9556] _cell_length_b [8...

0.832

0.0

0.2826

0.0

MP

Fe3O4

data_[Fe18O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0387] _cell_length_b [6.0387] _cell_length_c [14.8350] _cell_angle_alpha [90.0000] _cell_...

0.037

0.076

0.0298

0.0752

MP

Li2CrPO4F

data_[Li4Cr2P2O8F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3...

2.266

0.067

0.4831

0.0682

MP

NbVO5

data_[Nb4V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1402] _cell_length_b [5.6317] _cell_length_c [7.1129] _cell...

2.089

0.0

0.4648

0.0

MP

Li2FeF4

data_[Li4Fe2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.8863] _cell_length_b [4.8863] _cell_length_c [8.3561] _cell_...

3.629

0.091

0.594

0.0864

MP

CsLi(H2N)2

data_[Cs3Li3H12N6] 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 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [6.5028] _cell_length_b [6.50...

1.997

0.0

0.4548

0.0

MP

Li4Fe5P6WO24

data_[Li4Fe5P6W1O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8....

2.099

0.088

0.4659

0.0842

MP

Na2ErCuCl6

data_[Na8Er4Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2111] _cell_length_b [...

1.699

0.155

0.4198

0.1293

MP

Ba2SnSe3F2

data_[Ba8Sn4Se12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4911] _cell_length_b [20.1...

2.0

0.0

0.4551

0.0

MP

KLiZnS2

data_[K2Li2Zn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9804] _cell_length_b [3.9804...

2.544

0.0

0.5096

0.0

MP

MgTi3

data_[Mg1Ti3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1591] _cell_length_b [4.1591] _cell_length_c [4.1591] _cell_angle_alpha [90.0000] _cell_...

0.011

0.163

0.0114

0.1342

MP

AgTeNO5

data_[Ag4Te4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.7088] _cell_length_b [14.529...

2.021

0.005

0.4575

0.0088

MP

Na5LiFe6(SiO3)12

data_[Na10Li2Fe12Si24O72] 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 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 [C2] _cell_lengt...

2.765

0.006

0.529

0.0101

MP

LiSiBiO4

data_[Li8Si8Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [10.4743] _cell_length_b [5...

3.007

0.076

0.5488

0.0752

MP

Ag2P2PbO7

data_[Ag4P4Pb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [P-1] _cell_length_a [5.5062] _cell_length_b [7.1052]...

2.37

0.002

0.4933

0.0042

MP

Si3H

data_[Si18H6] 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 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8764] _cell_length_b [3.8764] _cell_length_c [33.6234] _cell_angle_alpha [90.0000] _cell_a...

0.901

0.032

0.2963

0.0383

MP

PrCrO3

data_[Pr1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8868] _cell_length_b [3.8868] _cell_length_c [3.8868] _cel...

1.847

0.118

0.4377

0.1053

MP

Na3ScBr6

data_[Na6Sc2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.4039] _cell_length_b [7.4039] _cell_length_c [13.2450] ...

3.375

0.0

0.5764

0.0

MP

LiGaSiO4

data_[Li18Ga18Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.8291] _cell_length_b [13...

4.229

0.0

0.6315

0.0

MP

Tl2CdSnTe4

data_[Tl4Cd2Sn2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6720] _cell_length_b [8....

0.368

0.009

0.1668

0.014

MP

K2Ag2GeSe4

data_[K16Ag16Ge8Se32] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.7142] _cell_length_b [14...

1.078

0.0

0.3287

0.0

MP

Ba4LaGe3SbSe13

data_[Ba16La4Ge12Sb4Se52] 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 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_...

1.421

0.0

0.3826

0.0

MP

LiNiPO4

data_[Li8Ni8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [9.8519] _cell_length_b [4.92...

3.551

0.038

0.5887

0.0438

MP

LiMnOF2

data_[Li4Mn4O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3900] _cell_length_b [7.0932]...

1.167

0.102

0.3437

0.0943

MP

BaH6F8

data_[Ba4H24F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [7.8977] _cell_length_b [7.8977] _cell_length_c [12.7683] _ce...

7.572

0.0

0.7784

0.0

MP

GaH8N2OF5

data_[Ga8H64N16O8F40] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [...

5.805

0.042

0.7107

0.0474

MP

Na2GeH14S3O7

data_[Na4Ge2H28S6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 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 [P-1] _cell_length_a [...

2.704

0.014

0.5238

0.0199

MP

Cs2TeBr6

data_[Cs8Te4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2586] _cell_length_b [11.2586] _cell_length_c [11.2586...

2.112

0.0

0.4673

0.0

MP

K2Zn2(MoO4)3

data_[K8Zn8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0432] _cell_length_b [9.2...

3.663

0.0

0.5962

0.0

MP

Li2Mn3(FeO4)3

data_[Li2Mn3Fe3O12] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1100] _cell_length_b [6.061...

0.14

0.099

0.0831

0.0922

MP

BaCu(SeO3)2

data_[Ba4Cu4Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.5758] _cell_length_b [5...

0.565

0.022

0.222

0.0285

MP

Li2AlFeO4

data_[Li8Al4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9238] _cell_length_b [6...

3.143

0.032

0.5593

0.0383

MP

SrLaAl3O7

data_[Sr4La4Al12O28] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.2351] _cell_length_b [11...

4.415

0.0

0.6421

0.0

MP

Na9Zr8Si4(PO6)8

data_[Na9Zr8Si4P8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

1.38

0.353

0.3766

0.2338

MP

BaGeF6

data_[Ba3Ge3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4827] _cell_length_b [7.4827] _cell_length_c [7.2378] _cel...

5.604

0.0

0.7018

0.0

MP

Al2PO8

data_[Al8P4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.0307] _cell_length_b [7.7757] _cell_length_c [7.9883] _ce...

0.004

0.439

0.0051

0.2713

MP

LiH2CO3

data_[Li4H8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.9939] _cell_length_b [6.5646...

0.084

0.455

0.0563

0.2778

MP

ZrFeSe

data_[Zr4Fe4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8510] _cell_length_b [5.8510] _cell_length_c [5.8510] _c...

0.092

0.363

0.0604

0.2384

MP

Nd4Cu2O7

data_[Nd8Cu4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8164] _cell_length_b [3.7979] _cell_length_c [8.5286] _ce...

1.519

0.043

0.3962

0.0483

MP

LiNb(PO4)2

data_[Li2Nb2P4O16] 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 [5.2026] _cell_length_b [7.7861...

2.269

0.076

0.4834

0.0752

MP

CaAgAs

data_[Ca3Ag3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2663] _cell_length_b [7.2663] _cell_length_c [4.3127] _c...

0.021

0.0

0.019

0.0

MP

Mo5N4O17

data_[Mo10N8O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.9060] _cell_length_b [10.8615] _cell_length_c [12.2105] _cel...

0.19

0.637

0.1042

0.3457

MP

MgI2

data_[Mg1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2095] _cell_length_b [4.2095] _cell_length_c [7.7313] _cell_angle_alpha [90.0000] _cell_an...

3.616

0.0

0.5931

0.0

MP

K3NaMnCl6

data_[K18Na6Mn6Cl36] 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 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.1880] _cell_length_b [12...

2.463

0.0

0.5021

0.0

MP

NdLuS3

data_[Nd4Lu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8805] _cell_length_b [12.5840] _cell_length_c [9.4724] _ce...

0.805

0.0

0.277

0.0

MP

Li3V2F12

data_[Li6V4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3182] _cell_length_b [10.5285] _cell_length_c [10.4835] _c...

0.036

0.104

0.0291

0.0957

MP

SbH12C6(N3Cl2)3

data_[Sb4H48C24N36Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_l...

2.879

0.106

0.5385

0.0971

MP

ZnH6

data_[Zn4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.8531] _cell_length_b [5.7590] _cell_length_c [8.1970] _cell_angle_alpha [90.0000] _cell...

4.62

0.182

0.6534

0.1456

MP

Mg2GeO4

data_[Mg16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3499] _cell_length_b [8.3499] _cell_length_c [8.3499] _c...

3.073

0.0

0.5539

0.0

MP

Er7IrI12

data_[Er21Ir3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.6763] _cell_length_b [15.6763] _cell_length_c [10.9325] _...

0.385

0.0

0.1721

0.0

MP

CaMg30BiO32

data_[Ca1Mg30Bi1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6729] _cell_length_b [8...

0.145

0.097

0.0853

0.0907

MP

LiVF4

data_[Li2V2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.5275] _cell_length_b [6.7721] _cell_length_c [3.1311] _cell_a...

2.097

0.024

0.4657

0.0305

MP

V2OF4

data_[V8O4F16] 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 [C2/c] _cell_length_a [12.8225] _cell_length_b [4.9270] _cell_length_c [5.7106] _cell_a...

1.843

0.104

0.4372

0.0957

MP

YSb(PbO3)2

data_[Y4Sb4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3522] _cell_length_b [5.936...

2.769

0.015

0.5293

0.021

MP

LaZrF7

data_[La2Zr2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.3922] _cell_length_b [5.9166] _cell_length_c [8.5989] _cel...

6.031

0.036

0.7204

0.042

MP

Ba2Ag8S7

data_[Ba4Ag16S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [16.1502] _cell_length_b [10.9939] _cell_length_c [4.4396]...

0.965

0.007

0.3084

0.0115

MP

Tb2H16S3O20

data_[Tb8H64S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [C2/c] _cell_length_a [13.5233] _cell_length_b [6.765...

5.498

0.01

0.697

0.0152

MP

Fe2CuRh3S8

data_[Fe6Cu3Rh9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.8382] _cell_length_b [6.838...

0.048

0.061

0.0365

0.0635

MP

Cs2HgCl4

data_[Cs16Hg8Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9018] _cell_length_b [7.9240] _cell_length_c [27.8855...

3.075

0.0

0.5541

0.0

MP

C4SO2

data_[C32S8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.2552] _cell_length_b [6.0521] _cell_length_c [9.7870] _cel...

1.463

0.478

0.3885

0.2871

MP

Cs2CeO3

data_[Cs8Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.8964] _cell_length_b [14.6178] _cell_length_c [7.4830] _ce...

1.929

0.062

0.4472

0.0643

MP

SiO2

data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [17.3736] _cell_length_b [17.3736] _cell_length_c [13.0258] _cell_angle_alpha [90.0000] _c...

5.66

0.215

0.7043

0.1645

MP

ScIn3P4

data_[Sc1In3P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2171] _cell_length_b [4.2171] _cell_length_c [11.9061] _ce...

0.885

0.146

0.2932

0.1236

MP

Nb2Co4O9

data_[Nb4Co8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [5.2190] _cell_length_b [5.2190] _cell_length_c [14.3126] _cell...

1.879

0.013

0.4415

0.0188

MP

K3BP3(HO4)3

data_[K24B8P24H24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 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 [C2/c] _cell_length_a [2...

4.853

0.016

0.6657

0.0221

MP

NdGa3(BO3)4

data_[Nd3Ga9B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.5960] _cell_length_b [9.5960...

4.339

0.014

0.6378

0.0199

MP

TiP4H8N2O13

data_[Ti2P8H16N4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [P-1] _cell_length_a [5....

2.768

0.026

0.5292

0.0325

MP

Mg3Mn4O7

data_[Mg6Mn8O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1200] _cell_length_b [4.4120] _cell_length_c [21.8908] _ce...

0.993

0.072

0.3136

0.0722

MP

Li4Ti3V3(SnO8)2

data_[Li8Ti6V6Sn4O32] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

0.53

0.03

0.213

0.0364

MP

Tl4Sn5S12

data_[Tl8Sn10S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5040] _cell_length_b [9.8748] _cell_length_c [17.3679] _ce...

1.276

0.012

0.361

0.0176

MP

Li15Bi4(PdO10)2

data_[Li15Bi4Pd2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4034] _cell_length_b [8.121...

0.036

0.026

0.0291

0.0325

MP

CsErCdTe3

data_[Cs4Er4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5274] _cell_length_b [17...

1.549

0.0

0.4003

0.0

MP

Li6Co2OF11

data_[Li6Co2O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1270] _cell_length_b [5.4524] ...

0.979

0.071

0.311

0.0714

MP

NaGdO2

data_[Na4Gd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.6824] _cell_length_b [4.6824] _cell_length_c [10.6389] ...

3.117

0.0

0.5573

0.0

MP

Li2MnNb3O8

data_[Li4Mn2Nb6O16] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.1345] _cell_length_b [6....

0.153

0.107

0.0888

0.0978

MP

CuCSN

data_[Cu2C2S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [P6_3mc] _cell_length_a [3.8400] _cell_length_b [3.8400]...

2.069

0.163

0.4627

0.1342

MP

SrCa3Al8(SiO5)8

data_[Sr1Ca3Al8Si8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 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 [Pm] _cell_length_a...

0.027

0.26

0.0232

0.1886

MP

HfZrOs2

data_[Hf2Zr2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6604] _cell_length_b [10.7231] _cell_length_c [12.3634] _...

0.13

4.413

0.0786

0.926

MP

Mn2Zn3(SiO4)3

data_[Mn16Zn24Si24O96] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [12.0888] _cell_length...

1.255

0.157

0.3578

0.1305

MP

BaLaTaZnO6

data_[Ba4La4Ta4Zn4O24] 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 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_lengt...

2.238

0.12

0.4803

0.1067

MP

Li5Bi(P2O7)2

data_[Li10Bi2P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2441] _cell_length_b [8.7284...

4.183

0.047

0.6288

0.0518

MP

BaMo2Se2O11

data_[Ba4Mo8Se8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [Cmc2_1] _cell_length_a [16.1036] _cell_length_b [8...

2.59

0.0

0.5137

0.0