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	K9U6BiO24	data_[K9U6Bi1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [8.7671] _cell_length_b [8.7671]...	1.708	0.0	0.4209	0.0
MP	RbPbF3	data_[Rb4Pb4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6851] _cell_length_b [4.9480] _cell_length_c [17.8362] _cel...	3.996	0.055	0.6175	0.0585
MP	Li2SiNiO4	data_[Li8Si4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.2609] _cell_length_b [7....	3.396	0.038	0.5779	0.0438
MP	Lu(HO)3	data_[Lu2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.2256] _cell_length_b [6.2256] _cell_length_c [3.4634] _cell...	3.596	0.053	0.5917	0.0569
MP	HfS3	data_[Hf2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1492] _cell_length_b [3.6116] _cell_length_c [9.7060] _cell_angle_alpha [90.0000] _cell_a...	1.133	0.0	0.3381	0.0
MP	ZnH4(ClO3)2	data_[Zn2H8Cl4O12] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4390] _cell_length_b [7.08...	2.532	0.112	0.5085	0.1012
MP	Li4Mn2V3Cr3O16	data_[Li8Mn4V6Cr6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	0.437	0.116	0.1875	0.104
MP	NaIn(WO4)2	data_[Na2In2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.2460] _cell_length_b [5.929...	3.485	0.0	0.5841	0.0
MP	KRb2CuF6	data_[K4Rb8Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9093] _cell_length_b [8.909...	0.88	0.0	0.2922	0.0
MP	DyN	data_[Dy4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9127] _cell_length_b [4.9127] _cell_length_c [4.9127] _cell_angle_alpha [90.0000] _cell_an...	0.043	0.0	0.0335	0.0
MP	Li3Cr(CoO3)2	data_[Li6Cr2Co4O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7081] _cell_length_b [2.9...	0.688	0.079	0.2516	0.0775
MP	K2P3H7O9	data_[K4P6H14O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6528] _cell_length_b [8.7570] _c...	6.461	0.014	0.7379	0.0199
MP	Li2FeBO4	data_[Li16Fe8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.8668] _cell_length_b [4.7...	2.247	0.099	0.4812	0.0922
MP	Cr(PS3)3	data_[Cr4P12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.8467] _cell_length_b [11.8713] _cell_length_c [13.1974] _cel...	0.098	0.2	0.0634	0.156
MP	La2Ti3(AgO5)2	data_[La4Ti6Ag4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8639] _cell_length_b [3....	1.65	0.06	0.4135	0.0626
MP	Li2SbS2	data_[Li16Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.6181] _cell_length_b [8.6895] _cell_length_c [12.57...	1.466	0.073	0.3889	0.0729
MP	Tl4SnSe3	data_[Tl32Sn8Se24] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.6902] _cell_length_b [8.6809] _cell_length_c [26.8062] ...	0.868	0.0	0.2898	0.0
MP	Sr14(SnAs4)3	data_[Sr42Sn9As36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.2123] _cell_length_b [13.2123] _cell_length_c [17.4511] ...	0.913	0.0	0.2986	0.0
MP	SrCaPb2	data_[Sr2Ca2Pb4] 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 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.7661] _cell_length_b [12.8593] _cell_length_c [18.7390] ...	0.105	1.664	0.0668	0.5991
MP	Y4MgNi	data_[Y64Mg16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6658] _cell_length_b [13.6658] _cell_length_c [13.6658...	0.03	0.0	0.0252	0.0
MP	Sc2Se3	data_[Sc4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8345] _cell_length_b [5.4223] _cell_length_c [11.9047] _cell_angle_alpha [90.0000] _cell_...	0.625	0.027	0.2368	0.0335
MP	MnOF	data_[Mn8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.6246] _cell_length_b [4.6779] _cell_length_c [11.7083] _cel...	0.268	0.1	0.1336	0.0929
MP	Rb6LiNd11Se12(Cl4O9)4	data_[Rb24Li4Nd44Se48Cl64O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_spa...	3.113	0.0	0.557	0.0
MP	CrN2	data_[Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [4.6766] _cell_length_b [4.5684] _cell_length_c [8.4186] _cell_angle_alpha [90.0000] _cell_angle...	0.005	0.61	0.0061	0.3364
MP	MoF5	data_[Mo8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9932] _cell_length_b [14.6261] _cell_length_c [5.4716] _cell_angle_alpha [90.0000] _cell_a...	0.991	0.0	0.3132	0.0
MP	Li4Cu3F10	data_[Li4Cu3F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4297] _cell_length_b [5.6569] _cell_length_c [8.1993] _cell...	0.188	0.085	0.1034	0.082
MP	C11F7	data_[C44F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2590] _cell_length_b [8.0488] _cell_length_c [13.7945] _cell_angle_alpha [90.0000] _cell_an...	2.221	0.367	0.4786	0.2402
MP	SmP4HO12	data_[Sm2P8H2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [P-1] _cell_length_a [7.2834] _cell_length_b [8.7447] _...	5.738	0.0	0.7078	0.0
MP	CrPO4	data_[Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0576] _cell_length_b [7.4312] _cell_length_c [15.5299] _cell...	1.623	0.244	0.4101	0.1802
MP	MoI2	data_[Mo24I48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.5290] _cell_length_b [12.8625] _cell_length_c [12.8570] _cell_angle_alpha [90.0000] _cel...	1.68	0.0	0.4174	0.0
MP	Na3GdCl6	data_[Na9Gd3Cl18] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1305] _cell_length_b [7.1305] _cell_length_c [19.0423] _c...	3.024	0.011	0.5501	0.0164
MP	Pr2(MoO4)3	data_[Pr24Mo36O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.1219] _cell_length_b [11.9904] _cell_length_c [16.1956...	3.601	0.035	0.5921	0.0411
MP	LiNiPO4	data_[Li24Ni24P24O96] 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 [P6_5] _cell_length_a [9.9010] _cell_length_b [9.9...	3.461	0.124	0.5825	0.1093
MP	K2MoSeO6	data_[K8Mo4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2936] _cell_length_b [15.5...	3.475	0.0	0.5835	0.0
MP	TaI2O	data_[Ta4I8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7183] _cell_length_b [3.9033] _cell_length_c [7.5335] _cell_...	0.887	0.0	0.2936	0.0
MP	Si	data_[Si68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [10.4114] _cell_length_b [10.4114] _cell_length_c [17.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cel...	1.36	0.084	0.3737	0.0813
MP	Mg2FeO4	data_[Mg8Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1629] _cell_length_b [5.9187] _cell_length_c [11.0265] _...	0.014	0.137	0.0138	0.1179
MP	NaNiBP2O11	data_[Na6Ni6B6P12O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 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 [P6_122] _cell_length_...	0.042	0.363	0.0329	0.2384
MP	Li2V3CoO8	data_[Li8V12Co4O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0608] _cell_length_b [5.97...	0.879	0.147	0.292	0.1243
MP	Na2ZnH8(SO6)2	data_[Na4Zn2H16S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 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_...	4.941	0.001	0.6702	0.0024
MP	K2CS3O	data_[K8C4S12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2_1/c] _cell_length_a [6.6164] _cell_length_b [16.0930]...	1.794	0.396	0.4314	0.253
MP	AgMo2P3O13	data_[Ag4Mo8P12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4948] _cell_length_b [22....	2.024	0.006	0.4578	0.0101
MP	Ni3(AsO4)2	data_[Ni12As8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.0200] _cell_length_b [11.3926] _cell_length_c [8.2870] _c...	2.152	0.0	0.4715	0.0
MP	SrGaBO4	data_[Sr8Ga8B8O32] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [9.1197] _cell_length_b [15...	3.768	0.0	0.6031	0.0
MP	Li3Co2(CO3)4	data_[Li6Co4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.0348] _cell_length_b [9.7190...	0.72	0.121	0.2588	0.1073
MP	Mg14MnNiO16	data_[Mg14Mn1Ni1O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2732] _cell_length_b [8.5...	1.89	0.012	0.4427	0.0176
MP	SiWO4	data_[Si24W24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.5769] _cell_length_b [11.5769] _cell_length_c [11.5769] ...	1.987	0.272	0.4537	0.1948
MP	SbF4	data_[Sb16F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6075] _cell_length_b [12.2560] _cell_length_c [11.8198] _cell_angle_alpha [90.0000] _ce...	3.451	0.0	0.5818	0.0
MP	SmTlO2	data_[Sm2Tl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6079] _cell_length_b [3.6079] _cell_length_c [12.9974] ...	1.743	0.098	0.4252	0.0914
MP	RbInS2	data_[Rb16In16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3056] _cell_length_b [11.3093] _cell_length_c [15.8450]...	2.413	0.0	0.4974	0.0
MP	BaSr2Mg(SiO4)2	data_[Ba1Sr2Mg1Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length...	4.759	0.0	0.6608	0.0
MP	S5N4O3	data_[S20N16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4440] _cell_length_b [10.9616] _cell_length_c [12.8264] _c...	1.851	0.228	0.4382	0.1716
MP	GeAs	data_[Ge12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6496] _cell_length_b [3.8333] _cell_length_c [9.9023] _cell_angle_alpha [90.0000] _cel...	0.511	0.0	0.208	0.0
MP	Rb2Tb10C4Br19	data_[Rb8Tb40C16Br76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.8693] _cell_length_b [2...	0.155	0.0	0.0896	0.0
MP	NbSbO4	data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.6917] _cell_length_b [11.9944] _cell_length_c [5.0785] _ce...	2.353	0.003	0.4917	0.0058
MP	Li2V4P4O15	data_[Li16V32P32O120] 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/c] _cell_length_a [10.7686] _cell_length_b [14....	2.114	0.072	0.4675	0.0722
MP	Sr(AlTe2)2	data_[Sr2Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [8.4337] _cell_length_b [8.4337] _cell_length_c [6.7327] _ce...	1.445	0.0	0.386	0.0
MP	LiMn2O4	data_[Li1Mn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.9558] _cell_length_b [5.1300] _cell_length_c [5.2077] _cell_...	1.052	0.046	0.3242	0.0509
MP	SiO2	data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [5.0844] _cell_length_b [5.0844] _cell_length_c [7.0978] _cell_angle_alpha [90.0000] _cell...	5.508	0.005	0.6975	0.0088
MP	Na2ZnP4(H4O5)4	data_[Na4Zn2P8H32O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 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_...	5.217	0.007	0.6838	0.0115
MP	Ba3NdIrRuO9	data_[Ba6Nd2Ir2Ru2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_leng...	0.001	0.0	0.0017	0.0
MP	Nb2MoW	data_[Nb4Mo2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2164] _cell_length_b [11.0083] _cell_length_c [15.5690] _ce...	0.113	4.798	0.0707	0.956
MP	Li2Fe(CoO3)2	data_[Li8Fe4Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [10.1307] _cell_length_b [5.1...	0.925	0.1	0.3009	0.0929
MP	NbAgO3	data_[Nb8Ag8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [15.7658] _cell_length_b [5.6622] _cell_length_c [5.7673] _...	1.736	0.04	0.4244	0.0456
MP	Ge2SeN2	data_[Ge8Se4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.2780] _cell_length_b [5.9031] _cell_length_c [5.1832] _c...	1.696	0.067	0.4194	0.0682
MP	Sr5ZrTi4O15	data_[Sr5Zr1Ti4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0140] _cell_length_b [4....	1.76	0.031	0.4273	0.0374
MP	Ti4(PO5)3	data_[Ti96P72O360] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [22.4049] _cell_length_b [39.0253] _cell_length_c [7.5020] _...	0.08	0.005	0.0543	0.0088
MP	Te(CF2)4	data_[Te96C384F768] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3c] _cell_length_a [27.5543] _cell_length_b [27.5543] _cell_length_c [27.5543...	3.537	0.463	0.5877	0.2811
MP	IrCl3	data_[Ir2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.6589] _cell_length_b [9.6589] _cell_length_c [3.3933] _cell_angle_alpha [90.0000] _ce...	0.728	0.472	0.2605	0.2847
MP	BaTb2(MoO4)4	data_[Ba4Tb8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3403] _cell_length_b [12....	3.331	0.023	0.5732	0.0295
MP	Na2LiGaAs2	data_[Na16Li8Ga8As16] 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 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.1664] _cell_length_b [...	1.216	0.0	0.3516	0.0
MP	NbO2F	data_[Nb4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [9.6411] _cell_length_b [5.3180] _cell_length_c [5.5105] _cell_a...	1.4	0.111	0.3796	0.1005
MP	Li3NbFe3O8	data_[Li3Nb1Fe3O8] 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 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 [6.0179] _cell_length_b [6.0529...	0.864	0.09	0.289	0.0857
MP	Li2VO2F3	data_[Li8V4O8F12] 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 [Pnma] _cell_length_a [7.1666] _cell_length_b [5.3989] ...	2.592	0.092	0.5139	0.0871
MP	Cs2HgI4	data_[Cs4Hg2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.1210] _cell_length_b [8.6572] _cell_length_c [11.3073] _cel...	2.066	0.001	0.4623	0.0024
MP	NdAl3(BO3)4	data_[Nd3Al9B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.4121] _cell_length_b [9.4121...	5.308	0.009	0.6881	0.014
MP	FeP2O7	data_[Fe4P8O28] 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 [P2_1/c] _cell_length_a [7.0668] _cell_length_b [8.3602] _cell_length_c [9.3286] _cel...	0.184	0.114	0.1018	0.1026
MP	NdHO2	data_[Nd2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.3572] _cell_length_b [3.8526] _cell_length_c [6.2933] _cell_a...	4.159	0.0	0.6273	0.0
MP	BaGeO3	data_[Ba6Ge6O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7707] _cell_length_b [9.1833] _cell_length_c [9.3771] _cell_...	1.428	0.451	0.3836	0.2762
MP	Mn4Nb2O9	data_[Mn16Nb8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [10.1094] _cell_length_b [5.3997] _cell_length_c [13.4208] _ce...	2.022	0.029	0.4576	0.0354
MP	KVSO6	data_[K4V4S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5584] _cell_length_b [8.64...	1.869	0.002	0.4403	0.0042
MP	Li2NbCo3O8	data_[Li4Nb2Co6O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.7794] _cell_length_b [5....	0.668	0.022	0.247	0.0285
MP	Ca4Co3Si8NiO24	data_[Ca4Co3Si8Ni1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	3.15	0.01	0.5598	0.0152
MP	Li4Cr2Ni3Sb3O16	data_[Li8Cr4Ni6Sb6O32] 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 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.062	0.069	0.0446	0.0698
MP	Ba2PrTaO6	data_[Ba8Pr4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7349] _cell_length_b [8.7...	3.306	0.016	0.5714	0.0221
MP	Li4Cr2Co3Sb3O16	data_[Li4Cr2Co3Sb3O16] 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 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	0.582	0.096	0.2263	0.09
MP	BaAgSeF	data_[Ba2Ag2Se2F2] 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 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4129] _cell_length_b [4.4...	1.269	0.0	0.36	0.0
MP	CeSe2	data_[Ce16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [12.5023] _cell_length_b [19.3498] _cell_length_c [19.5653] _cell_angle_alpha [105.2859] _c...	1.026	0.546	0.3196	0.3132
MP	KCrO2	data_[K1Cr1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.4439] _cell_length_b [4.4439] _cell_length_c [8.3188] _cell...	0.6	0.994	0.2308	0.4526
MP	Ti3Co2Ni(PO4)6	data_[Ti9Co6Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...	0.014	0.066	0.0138	0.0675
MP	Na20Zr11Si10(PO9)8	data_[Na20Zr11Si10P8O72] 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_...	2.977	0.042	0.5464	0.0474
MP	Cd3TeO6	data_[Cd6Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5913] _cell_length_b [5.7324] _cell_length_c [9.9302] _c...	0.506	0.0	0.2067	0.0
MP	ZnSi4H35C13ClO	data_[Zn4Si16H140C52Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	3.766	0.119	0.603	0.106
MP	Mg(ScS2)2	data_[Mg4Sc8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1054] _cell_length_b [3.6387] _cell_length_c [12.5803] _c...	1.585	0.074	0.4051	0.0737
MP	Li9V3(WO4)7	data_[Li27V9W21O84] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [12.0807] _cell_length_b [12.080...	1.551	0.093	0.4006	0.0879
MP	AgMo3(PO7)2	data_[Ag2Mo6P4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3404] _cell_length_b [6.50...	1.958	0.012	0.4505	0.0176
MP	Cs2Si2O5	data_[Cs16Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [10.2184] _cell_length_b [8.7869] _cell_length_c [18.7505...	4.46	0.0	0.6446	0.0
MP	Nb6HI11	data_[Nb24H4I44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [11.5604] _cell_length_b [15.9199] _cell_length_c [13.8753] _c...	0.214	0.0	0.1137	0.0
MP	Sm2(CN2)3	data_[Sm4C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7163] _cell_length_b [3.9277] _cell_length_c [5.3106] _cell...	2.481	0.0	0.5038	0.0
MP	LiTaF6	data_[Li4Ta4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9820] _cell_length_b [7.9820] _cell_length_c [7.9820] _ce...	6.152	0.007	0.7254	0.0115

MP

K9U6BiO24

data_[K9U6Bi1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [8.7671] _cell_length_b [8.7671]...

1.708

0.0

0.4209

0.0

MP

RbPbF3

data_[Rb4Pb4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6851] _cell_length_b [4.9480] _cell_length_c [17.8362] _cel...

3.996

0.055

0.6175

0.0585

MP

Li2SiNiO4

data_[Li8Si4Ni4O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.2609] _cell_length_b [7....

3.396

0.038

0.5779

0.0438

MP

Lu(HO)3

data_[Lu2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.2256] _cell_length_b [6.2256] _cell_length_c [3.4634] _cell...

3.596

0.053

0.5917

0.0569

MP

HfS3

data_[Hf2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1492] _cell_length_b [3.6116] _cell_length_c [9.7060] _cell_angle_alpha [90.0000] _cell_a...

1.133

0.0

0.3381

0.0

MP

ZnH4(ClO3)2

data_[Zn2H8Cl4O12] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4390] _cell_length_b [7.08...

2.532

0.112

0.5085

0.1012

MP

Li4Mn2V3Cr3O16

data_[Li8Mn4V6Cr6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

0.437

0.116

0.1875

0.104

MP

NaIn(WO4)2

data_[Na2In2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.2460] _cell_length_b [5.929...

3.485

0.0

0.5841

0.0

MP

KRb2CuF6

data_[K4Rb8Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9093] _cell_length_b [8.909...

0.88

0.0

0.2922

0.0

MP

DyN

data_[Dy4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9127] _cell_length_b [4.9127] _cell_length_c [4.9127] _cell_angle_alpha [90.0000] _cell_an...

0.043

0.0

0.0335

0.0

MP

Li3Cr(CoO3)2

data_[Li6Cr2Co4O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7081] _cell_length_b [2.9...

0.688

0.079

0.2516

0.0775

MP

K2P3H7O9

data_[K4P6H14O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6528] _cell_length_b [8.7570] _c...

6.461

0.014

0.7379

0.0199

MP

Li2FeBO4

data_[Li16Fe8B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [8.8668] _cell_length_b [4.7...

2.247

0.099

0.4812

0.0922

MP

Cr(PS3)3

data_[Cr4P12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.8467] _cell_length_b [11.8713] _cell_length_c [13.1974] _cel...

0.098

0.2

0.0634

0.156

MP

La2Ti3(AgO5)2

data_[La4Ti6Ag4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8639] _cell_length_b [3....

1.65

0.06

0.4135

0.0626

MP

Li2SbS2

data_[Li16Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.6181] _cell_length_b [8.6895] _cell_length_c [12.57...

1.466

0.073

0.3889

0.0729

MP

Tl4SnSe3

data_[Tl32Sn8Se24] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.6902] _cell_length_b [8.6809] _cell_length_c [26.8062] ...

0.868

0.0

0.2898

0.0

MP

Sr14(SnAs4)3

data_[Sr42Sn9As36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.2123] _cell_length_b [13.2123] _cell_length_c [17.4511] ...

0.913

0.0

0.2986

0.0

MP

SrCaPb2

data_[Sr2Ca2Pb4] 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 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.7661] _cell_length_b [12.8593] _cell_length_c [18.7390] ...

0.105

1.664

0.0668

0.5991

MP

Y4MgNi

data_[Y64Mg16Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.6658] _cell_length_b [13.6658] _cell_length_c [13.6658...

0.03

0.0

0.0252

0.0

MP

Sc2Se3

data_[Sc4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8345] _cell_length_b [5.4223] _cell_length_c [11.9047] _cell_angle_alpha [90.0000] _cell_...

0.625

0.027

0.2368

0.0335

MP

MnOF

data_[Mn8O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.6246] _cell_length_b [4.6779] _cell_length_c [11.7083] _cel...

0.268

0.1

0.1336

0.0929

MP

Rb6LiNd11Se12(Cl4O9)4

data_[Rb24Li4Nd44Se48Cl64O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_spa...

3.113

0.0

0.557

0.0

MP

CrN2

data_[Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [4.6766] _cell_length_b [4.5684] _cell_length_c [8.4186] _cell_angle_alpha [90.0000] _cell_angle...

0.005

0.61

0.0061

0.3364

MP

MoF5

data_[Mo8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9932] _cell_length_b [14.6261] _cell_length_c [5.4716] _cell_angle_alpha [90.0000] _cell_a...

0.991

0.0

0.3132

0.0

MP

Li4Cu3F10

data_[Li4Cu3F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4297] _cell_length_b [5.6569] _cell_length_c [8.1993] _cell...

0.188

0.085

0.1034

0.082

MP

C11F7

data_[C44F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2590] _cell_length_b [8.0488] _cell_length_c [13.7945] _cell_angle_alpha [90.0000] _cell_an...

2.221

0.367

0.4786

0.2402

MP

SmP4HO12

data_[Sm2P8H2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [P-1] _cell_length_a [7.2834] _cell_length_b [8.7447] _...

5.738

0.0

0.7078

0.0

MP

CrPO4

data_[Cr8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0576] _cell_length_b [7.4312] _cell_length_c [15.5299] _cell...

1.623

0.244

0.4101

0.1802

MP

MoI2

data_[Mo24I48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.5290] _cell_length_b [12.8625] _cell_length_c [12.8570] _cell_angle_alpha [90.0000] _cel...

1.68

0.0

0.4174

0.0

MP

Na3GdCl6

data_[Na9Gd3Cl18] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1305] _cell_length_b [7.1305] _cell_length_c [19.0423] _c...

3.024

0.011

0.5501

0.0164

MP

Pr2(MoO4)3

data_[Pr24Mo36O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.1219] _cell_length_b [11.9904] _cell_length_c [16.1956...

3.601

0.035

0.5921

0.0411

MP

LiNiPO4

data_[Li24Ni24P24O96] 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 [P6_5] _cell_length_a [9.9010] _cell_length_b [9.9...

3.461

0.124

0.5825

0.1093

MP

K2MoSeO6

data_[K8Mo4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2936] _cell_length_b [15.5...

3.475

0.0

0.5835

0.0

MP

TaI2O

data_[Ta4I8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7183] _cell_length_b [3.9033] _cell_length_c [7.5335] _cell_...

0.887

0.0

0.2936

0.0

MP

Si

data_[Si68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [10.4114] _cell_length_b [10.4114] _cell_length_c [17.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cel...

1.36

0.084

0.3737

0.0813

MP

Mg2FeO4

data_[Mg8Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1629] _cell_length_b [5.9187] _cell_length_c [11.0265] _...

0.014

0.137

0.0138

0.1179

MP

NaNiBP2O11

data_[Na6Ni6B6P12O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 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 [P6_122] _cell_length_...

0.042

0.363

0.0329

0.2384

MP

Li2V3CoO8

data_[Li8V12Co4O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0608] _cell_length_b [5.97...

0.879

0.147

0.292

0.1243

MP

Na2ZnH8(SO6)2

data_[Na4Zn2H16S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 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_...

4.941

0.001

0.6702

0.0024

MP

K2CS3O

data_[K8C4S12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2_1/c] _cell_length_a [6.6164] _cell_length_b [16.0930]...

1.794

0.396

0.4314

0.253

MP

AgMo2P3O13

data_[Ag4Mo8P12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4948] _cell_length_b [22....

2.024

0.006

0.4578

0.0101

MP

Ni3(AsO4)2

data_[Ni12As8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.0200] _cell_length_b [11.3926] _cell_length_c [8.2870] _c...

2.152

0.0

0.4715

0.0

MP

SrGaBO4

data_[Sr8Ga8B8O32] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [9.1197] _cell_length_b [15...

3.768

0.0

0.6031

0.0

MP

Li3Co2(CO3)4

data_[Li6Co4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.0348] _cell_length_b [9.7190...

0.72

0.121

0.2588

0.1073

MP

Mg14MnNiO16

data_[Mg14Mn1Ni1O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2732] _cell_length_b [8.5...

1.89

0.012

0.4427

0.0176

MP

SiWO4

data_[Si24W24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.5769] _cell_length_b [11.5769] _cell_length_c [11.5769] ...

1.987

0.272

0.4537

0.1948

MP

SbF4

data_[Sb16F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6075] _cell_length_b [12.2560] _cell_length_c [11.8198] _cell_angle_alpha [90.0000] _ce...

3.451

0.0

0.5818

0.0

MP

SmTlO2

data_[Sm2Tl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6079] _cell_length_b [3.6079] _cell_length_c [12.9974] ...

1.743

0.098

0.4252

0.0914

MP

RbInS2

data_[Rb16In16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3056] _cell_length_b [11.3093] _cell_length_c [15.8450]...

2.413

0.0

0.4974

0.0

MP

BaSr2Mg(SiO4)2

data_[Ba1Sr2Mg1Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length...

4.759

0.0

0.6608

0.0

MP

S5N4O3

data_[S20N16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4440] _cell_length_b [10.9616] _cell_length_c [12.8264] _c...

1.851

0.228

0.4382

0.1716

MP

GeAs

data_[Ge12As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6496] _cell_length_b [3.8333] _cell_length_c [9.9023] _cell_angle_alpha [90.0000] _cel...

0.511

0.0

0.208

0.0

MP

Rb2Tb10C4Br19

data_[Rb8Tb40C16Br76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.8693] _cell_length_b [2...

0.155

0.0

0.0896

0.0

MP

NbSbO4

data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.6917] _cell_length_b [11.9944] _cell_length_c [5.0785] _ce...

2.353

0.003

0.4917

0.0058

MP

Li2V4P4O15

data_[Li16V32P32O120] 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/c] _cell_length_a [10.7686] _cell_length_b [14....

2.114

0.072

0.4675

0.0722

MP

Sr(AlTe2)2

data_[Sr2Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [8.4337] _cell_length_b [8.4337] _cell_length_c [6.7327] _ce...

1.445

0.0

0.386

0.0

MP

LiMn2O4

data_[Li1Mn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.9558] _cell_length_b [5.1300] _cell_length_c [5.2077] _cell_...

1.052

0.046

0.3242

0.0509

MP

SiO2

data_[Si4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_length_a [5.0844] _cell_length_b [5.0844] _cell_length_c [7.0978] _cell_angle_alpha [90.0000] _cell...

5.508

0.005

0.6975

0.0088

MP

Na2ZnP4(H4O5)4

data_[Na4Zn2P8H32O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 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_...

5.217

0.007

0.6838

0.0115

MP

Ba3NdIrRuO9

data_[Ba6Nd2Ir2Ru2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_leng...

0.001

0.0

0.0017

0.0

MP

Nb2MoW

data_[Nb4Mo2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2164] _cell_length_b [11.0083] _cell_length_c [15.5690] _ce...

0.113

4.798

0.0707

0.956

MP

Li2Fe(CoO3)2

data_[Li8Fe4Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [10.1307] _cell_length_b [5.1...

0.925

0.1

0.3009

0.0929

MP

NbAgO3

data_[Nb8Ag8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [15.7658] _cell_length_b [5.6622] _cell_length_c [5.7673] _...

1.736

0.04

0.4244

0.0456

MP

Ge2SeN2

data_[Ge8Se4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.2780] _cell_length_b [5.9031] _cell_length_c [5.1832] _c...

1.696

0.067

0.4194

0.0682

MP

Sr5ZrTi4O15

data_[Sr5Zr1Ti4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0140] _cell_length_b [4....

1.76

0.031

0.4273

0.0374

MP

Ti4(PO5)3

data_[Ti96P72O360] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [22.4049] _cell_length_b [39.0253] _cell_length_c [7.5020] _...

0.08

0.005

0.0543

0.0088

MP

Te(CF2)4

data_[Te96C384F768] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3c] _cell_length_a [27.5543] _cell_length_b [27.5543] _cell_length_c [27.5543...

3.537

0.463

0.5877

0.2811

MP

IrCl3

data_[Ir2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.6589] _cell_length_b [9.6589] _cell_length_c [3.3933] _cell_angle_alpha [90.0000] _ce...

0.728

0.472

0.2605

0.2847

MP

BaTb2(MoO4)4

data_[Ba4Tb8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3403] _cell_length_b [12....

3.331

0.023

0.5732

0.0295

MP

Na2LiGaAs2

data_[Na16Li8Ga8As16] 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 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.1664] _cell_length_b [...

1.216

0.0

0.3516

0.0

MP

NbO2F

data_[Nb4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [9.6411] _cell_length_b [5.3180] _cell_length_c [5.5105] _cell_a...

1.4

0.111

0.3796

0.1005

MP

Li3NbFe3O8

data_[Li3Nb1Fe3O8] 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 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 [6.0179] _cell_length_b [6.0529...

0.864

0.09

0.289

0.0857

MP

Li2VO2F3

data_[Li8V4O8F12] 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 [Pnma] _cell_length_a [7.1666] _cell_length_b [5.3989] ...

2.592

0.092

0.5139

0.0871

MP

Cs2HgI4

data_[Cs4Hg2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.1210] _cell_length_b [8.6572] _cell_length_c [11.3073] _cel...

2.066

0.001

0.4623

0.0024

MP

NdAl3(BO3)4

data_[Nd3Al9B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.4121] _cell_length_b [9.4121...

5.308

0.009

0.6881

0.014

MP

FeP2O7

data_[Fe4P8O28] 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 [P2_1/c] _cell_length_a [7.0668] _cell_length_b [8.3602] _cell_length_c [9.3286] _cel...

0.184

0.114

0.1018

0.1026

MP

NdHO2

data_[Nd2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.3572] _cell_length_b [3.8526] _cell_length_c [6.2933] _cell_a...

4.159

0.0

0.6273

0.0

MP

BaGeO3

data_[Ba6Ge6O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7707] _cell_length_b [9.1833] _cell_length_c [9.3771] _cell_...

1.428

0.451

0.3836

0.2762

MP

Mn4Nb2O9

data_[Mn16Nb8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [10.1094] _cell_length_b [5.3997] _cell_length_c [13.4208] _ce...

2.022

0.029

0.4576

0.0354

MP

KVSO6

data_[K4V4S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5584] _cell_length_b [8.64...

1.869

0.002

0.4403

0.0042

MP

Li2NbCo3O8

data_[Li4Nb2Co6O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.7794] _cell_length_b [5....

0.668

0.022

0.247

0.0285

MP

Ca4Co3Si8NiO24

data_[Ca4Co3Si8Ni1O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

3.15

0.01

0.5598

0.0152

MP

Li4Cr2Ni3Sb3O16

data_[Li8Cr4Ni6Sb6O32] 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 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.062

0.069

0.0446

0.0698

MP

Ba2PrTaO6

data_[Ba8Pr4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7349] _cell_length_b [8.7...

3.306

0.016

0.5714

0.0221

MP

Li4Cr2Co3Sb3O16

data_[Li4Cr2Co3Sb3O16] 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 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

0.582

0.096

0.2263

0.09

MP

BaAgSeF

data_[Ba2Ag2Se2F2] 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 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4129] _cell_length_b [4.4...

1.269

0.0

0.36

0.0

MP

CeSe2

data_[Ce16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [12.5023] _cell_length_b [19.3498] _cell_length_c [19.5653] _cell_angle_alpha [105.2859] _c...

1.026

0.546

0.3196

0.3132

MP

KCrO2

data_[K1Cr1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.4439] _cell_length_b [4.4439] _cell_length_c [8.3188] _cell...

0.6

0.994

0.2308

0.4526

MP

Ti3Co2Ni(PO4)6

data_[Ti9Co6Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...

0.014

0.066

0.0138

0.0675

MP

Na20Zr11Si10(PO9)8

data_[Na20Zr11Si10P8O72] 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_...

2.977

0.042

0.5464

0.0474

MP

Cd3TeO6

data_[Cd6Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5913] _cell_length_b [5.7324] _cell_length_c [9.9302] _c...

0.506

0.0

0.2067

0.0

MP

ZnSi4H35C13ClO

data_[Zn4Si16H140C52Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

3.766

0.119

0.603

0.106

MP

Mg(ScS2)2

data_[Mg4Sc8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1054] _cell_length_b [3.6387] _cell_length_c [12.5803] _c...

1.585

0.074

0.4051

0.0737

MP

Li9V3(WO4)7

data_[Li27V9W21O84] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [12.0807] _cell_length_b [12.080...

1.551

0.093

0.4006

0.0879

MP

AgMo3(PO7)2

data_[Ag2Mo6P4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3404] _cell_length_b [6.50...

1.958

0.012

0.4505

0.0176

MP

Cs2Si2O5

data_[Cs16Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [10.2184] _cell_length_b [8.7869] _cell_length_c [18.7505...

4.46

0.0

0.6446

0.0

MP

Nb6HI11

data_[Nb24H4I44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [11.5604] _cell_length_b [15.9199] _cell_length_c [13.8753] _c...

0.214

0.0

0.1137

0.0

MP

Sm2(CN2)3

data_[Sm4C6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7163] _cell_length_b [3.9277] _cell_length_c [5.3106] _cell...

2.481

0.0

0.5038

0.0

MP

LiTaF6

data_[Li4Ta4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9820] _cell_length_b [7.9820] _cell_length_c [7.9820] _ce...

6.152

0.007

0.7254

0.0115