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	YH3(CO2)3	data_[Y3H9C9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [R3m] _cell_length_a [10.5013] _cell_length_b [10.5013] _...	3.691	0.138	0.5981	0.1185
MP	Rb2Cr3O10	data_[Rb16Cr24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.4848] _cell_length_b [19.2582] _cell_length_c [11.6718] ...	2.039	0.022	0.4594	0.0285
MP	BaTiF6	data_[Ba3Ti3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5353] _cell_length_b [7.5353] _cell_length_c [7.3543] _cel...	4.324	0.0	0.637	0.0
MP	MnCu3(SeO3)4	data_[Mn1Cu3Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [P-1] _cell_length_a [5.3483] _cell_length_b [6.078...	0.104	0.051	0.0663	0.0552
MP	Sb8O11F2	data_[Sb16O22F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [10.5151] _cell_length_b [4.2442] _cell_length_c [18.1702] _...	2.223	0.076	0.4788	0.0752
MP	K2Cd3S4	data_[K8Cd12S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.0786] _cell_length_b [10.4180] _cell_length_c [6.7517] _ce...	1.902	0.0	0.4441	0.0
MP	K2Sr(NbCl3)6	data_[K6Sr3Nb18Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5288] _cell_length_b [9.52...	1.069	0.0	0.3271	0.0
MP	Sr3Nd2(BO3)4	data_[Sr12Nd8B16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.3895] _cell_length_b [8....	4.61	0.003	0.6529	0.0058
MP	P	data_[P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8735] _cell_length_b [7.8735] _cell_length_c [7.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...	2.003	3.518	0.4555	0.8459
MP	NdNbO4	data_[Nd4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4270] _cell_length_b [11.5132] _cell_length_c [5.2798] _ce...	3.659	0.0	0.596	0.0
MP	Ca5As3HO13	data_[Ca10As6H2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9224] _cell_length_b [9.922...	3.905	0.0	0.6119	0.0
MP	Fe2O3	data_[Fe32O48] 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 [P1] _cell_length_a [8.6476] _cell_length_b [10.3750] _cell_length_c [10.9354] _cell_angle_alpha [89.3078] _cell_a...	0.283	0.274	0.1389	0.1958
MP	Ba3Mo2(NO3)2	data_[Ba9Mo6N6O18] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0942] _cell_length_b [6.0942...	3.169	0.016	0.5613	0.0221
MP	Na8Al6Si6SO28	data_[Na8Al6Si6S1O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P23] _cell_length_a ...	4.036	0.0	0.62	0.0
MP	ScH3Br3N	data_[Sc4H12Br12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6662] _cell_length_b [9.7848...	3.143	0.0	0.5593	0.0
MP	Fe2P2O7	data_[Fe2P2O7] 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 [P-1] _cell_length_a [4.5766] _cell_length_b [5.2991] _cell_length_c [5.6240] _cell_an...	0.874	0.0	0.291	0.0
MP	LaTmS3	data_[La12Tm12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.4841] _cell_length_b [3.9998] _cell_length_c [21.4322] ...	1.133	0.025	0.3381	0.0315
MP	K2SiO3	data_[K24Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [6.3303] _cell_length_b [13.2689] _cell_length_c [15.9519] ...	3.935	0.0	0.6137	0.0
MP	RbPS3	data_[Rb4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.2044] _cell_length_b [9.0273] _cell_length_c [9.4785] _cell_...	1.838	0.0	0.4367	0.0
MP	GdTlSe2	data_[Gd3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2431] _cell_length_b [4.2431] _cell_length_c [23.3371] _c...	0.444	0.0	0.1895	0.0
MP	TlIn3Se4	data_[Tl2In6Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [8.2575] _cell_length_b [8.2575] _cell_length_c [6.9491] _ce...	0.377	0.04	0.1696	0.0456
MP	In7GeIrO8	data_[In28Ge4Ir4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.3060] _cell_length_b [1...	0.41	0.0	0.1796	0.0
MP	W7(OF5)6	data_[W7O6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 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 [9.2791] _cell_length_b [9.4905] _cell_length_c [9.5320] _cell_ang...	3.489	0.015	0.5844	0.021
MP	Bi4(TeSe)3	data_[Bi12Te9Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3049] _cell_length_b [4.3049] _cell_length_c [62.0113] _c...	0.365	0.004	0.1659	0.0073
MP	K3VPCO7	data_[K6V2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5....	2.526	0.011	0.5079	0.0164
MP	Li2V5(PO4)4	data_[Li2V5P4O16] 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 [P-1] _cell_length_a [5.2562] _cell_length_b [8.1079] _...	2.391	0.063	0.4953	0.0651
MP	Sb4H8C2S7N	data_[Sb32H64C16S56N8] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a ...	1.22	0.04	0.3523	0.0456
MP	Pr(BrO2)3	data_[Pr2Br6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.4507] _cell_length_b [7.5367] _cell_length_c [10.5257] _ce...	0.763	0.37	0.2681	0.2415
MP	ZnP3H16C3NO12	data_[Zn4P12H64C12N4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	5.092	0.107	0.6777	0.0978
MP	Mg2MnN3	data_[Mg8Mn4N12] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.9728] _cell_length_b [5.8136] _cell_length_c [4.9658] _c...	0.054	0.02	0.04	0.0264
MP	Zr2N2O	data_[Zr12N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5100] _cell_length_b [7.0788] _cell_length_c [9.8854] _cell_a...	1.186	0.059	0.3468	0.0618
MP	KGeNO	data_[K4Ge4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.8105] _cell_length_b [8.1922]...	2.682	0.0	0.5219	0.0
MP	Li2VOF4	data_[Li8V4O4F16] 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 [Pm] _cell_length_a [6.7445] _cell_length_b [3.7353] _c...	0.967	0.098	0.3088	0.0914
MP	Ba3Fe10SnO20	data_[Ba6Fe20Sn2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2358] _cell_length_b [12...	1.798	0.047	0.4319	0.0518
MP	Co(BrO3)2	data_[Co2Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3299] _cell_length_b [5.4521] _cell_length_c [11.2661] _...	0.397	0.355	0.1757	0.2348
MP	Se2N3O8	data_[Se2N3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1825] _cell_length_b [6.2663] _cell_length_c [8.5616] _cell_ang...	0.022	1.759	0.0198	0.6161
MP	K2UO4	data_[K4U2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3630] _cell_length_b [4.3630] _cell_length_c [13.4423] _cell_...	1.977	0.0	0.4526	0.0
MP	Cd4Ge(SeS)3	data_[Cd16Ge4Se12S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.0092] _cell_length_b [7.4...	1.584	0.013	0.405	0.0188
MP	LiAl(Si2O5)2	data_[Li2Al2Si8O20] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7359] _cell_length_b [5.2079...	5.373	0.003	0.6912	0.0058
MP	TiSiC7NCl3	data_[Ti4Si4C28N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...	0.166	1.482	0.0943	0.5642
MP	Nd2TeO6	data_[Nd8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4840] _cell_length_b [9.4183] _cell_length_c [10.311...	2.985	0.0	0.547	0.0
MP	SbP2O7	data_[Sb4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3323] _cell_length_b [8.5844] _cell_length_c [9.1978] _cel...	0.156	0.128	0.0901	0.112
MP	Li4Ga3Si3BrO12	data_[Li8Ga6Si6Br2O24] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_lengt...	4.136	0.0	0.626	0.0
MP	Mn3V2O8	data_[Mn12V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.3294] _cell_length_b [11.9291] _cell_length_c [8.6203] _cel...	1.854	0.0	0.4385	0.0
MP	CdCuH8(ClO)4	data_[Cd1Cu1H8Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 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 [P-1] _cell_length_a [...	0.637	0.028	0.2397	0.0345
MP	Li6Mn11(OF12)2	data_[Li6Mn11O2F24] 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 [P1] _cell_length_a [8.3856] _cell_length_b [8.5403]...	2.266	0.083	0.4831	0.0805
MP	Gd3CuSiSe7	data_[Gd6Cu2Si2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.4595] _cell_length_b [1...	0.844	0.0	0.285	0.0
MP	LiSb(PO3)4	data_[Li2Sb2P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.0238] _cell_length_b [9.0575...	4.13	0.064	0.6256	0.0659
MP	RbAuN12	data_[Rb4Au4N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7297] _cell_length_b [10.9049] _cell_length_c [8.3861] _c...	1.471	0.526	0.3896	0.3057
MP	PH6NO3	data_[P4H24N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3121] _cell_length_b [8.2897]...	6.258	0.015	0.7298	0.021
MP	Tm2TeO6	data_[Tm8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2397] _cell_length_b [9.0274] _cell_length_c [9.8922...	3.115	0.0	0.5572	0.0
MP	LuAlO3	data_[Lu1Al1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6772] _cell_length_b [3.6772] _cell_length_c [3.6772] _cel...	3.125	0.255	0.5579	0.186
MP	Mg4FeO5	data_[Mg8Fe2O10] 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 [C2/m] _cell_length_a [10.0916] _cell_length_b [3.0445] _cell_length_c [7.4230] _ce...	3.456	0.012	0.5821	0.0176
MP	Sb2S3	data_[Sb8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1339] _cell_length_b [3.8703] _cell_length_c [11.2308] _cell_angle_alpha [90.0000] _cell_...	1.287	0.0	0.3627	0.0
MP	Ba3(P3O11)2	data_[Ba6P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.3444] _cell_length_b [8.3873] _cell_length_c [7.8483] _cell_...	0.201	0.307	0.1086	0.2122
MP	Li4Sb2C4SO16	data_[Li8Sb4C8S2O32] 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 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 [P1] _cell_length_a [9....	2.586	0.096	0.5134	0.09
MP	Te2I	data_[Te16I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.0747] _cell_length_b [4.1644] _cell_length_c [14.1192] _cell_angle_alpha [90.0000] _cell_...	0.656	0.0	0.2442	0.0
MP	Li2Ni3O3F2	data_[Li4Ni6O6F4] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9536] _cell_length_b [2.953...	2.518	0.054	0.5072	0.0577
MP	K2ZnSe2	data_[K8Zn4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.0563] _cell_length_b [13.2538] _cell_length_c [6.5465] _cel...	2.319	0.0	0.4883	0.0
MP	LiSiBiO4	data_[Li2Si2Bi2O8] 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 [P31c] _cell_length_a [5.1349] _cell_length_b [5.134...	3.406	0.061	0.5786	0.0635
MP	Na2GeH16Se3O8	data_[Na8Ge4H64Se12O32] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_leng...	2.171	0.02	0.4734	0.0264
MP	K2YNb5O15	data_[K4Y2Nb10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.4743] _cell_length_b [15.495...	1.613	0.028	0.4088	0.0345
MP	KMg3AlSi3O11F	data_[K4Mg12Al4Si12O44F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...	0.002	0.051	0.0029	0.0552
MP	KTiF4	data_[K8Ti8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0489] _cell_length_b [8.5789] _cell_length_c [12.4386] _cell...	0.067	0.021	0.0473	0.0275
MP	CeBeO3	data_[Ce1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6004] _cell_length_b [3.6004] _cell_length_c [3.6004] _cel...	0.809	0.419	0.2778	0.2629
MP	LiMnF3	data_[Li4Mn4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.8031] _cell_length_b [10.2250] _cell_length_c [6.9453] _...	3.515	0.071	0.5862	0.0714
MP	Li2Si4Ni4O13	data_[Li4Si8Ni8O26] 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 [P-1] _cell_length_a [6.7504] _cell_length_b [7.867...	3.456	0.041	0.5821	0.0465
MP	Ag5P(S2Cl)2	data_[Ag10P2S8Cl4] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.4875] _cell_length_b [11.244...	1.269	0.0	0.36	0.0
MP	KCdF3	data_[K1Cd1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4713] _cell_length_b [4.4713] _cell_length_c [4.4713] _cell_...	3.101	0.026	0.5561	0.0325
MP	ZnH2(SeO4)2	data_[Zn2H4Se4O16] 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 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 [5.1659] _cell_length_b [8.78...	2.747	0.0	0.5275	0.0
MP	Fe2(MoO4)3	data_[Fe8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.1829] _cell_length_b [9.4632] _cell_length_c [9.5481] _c...	2.665	0.0	0.5204	0.0
MP	Fe2(SeO4)3	data_[Fe8Se12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [8.7021] _cell_length_b [9.0477] _cell_length_c [14.8779] ...	2.247	0.0	0.4812	0.0
MP	Li5V2Cr2O8	data_[Li10V4Cr4O16] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4550] _cell_length_b [6.01...	0.782	0.08	0.2722	0.0783
MP	Cs3Rh9(CO)19	data_[Cs12Rh36C76O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5696] _cell_length_b [1...	1.219	0.165	0.3521	0.1354
MP	Ba3TaN3Cl2	data_[Ba18Ta6N18Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [15.2398] _cell_length_b ...	1.994	0.0	0.4545	0.0
MP	Sr(DyS2)2	data_[Sr4Dy8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0015] _cell_length_b [4.0023] _cell_length_c [14.3785] _c...	1.788	0.0	0.4307	0.0
MP	HoPtF7	data_[Ho4Pt4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8555] _cell_length_b [5.5329] _cell_length_c [11.9629] _...	2.304	0.0	0.4869	0.0
MP	LiCr(PO3)4	data_[Li4Cr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7736] _cell_length_b [8.26...	3.2	0.034	0.5636	0.0402
MP	K2Ni3S4	data_[K16Ni24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7577] _cell_length_b [10.1027] _cell_length_c [26.2705] _c...	0.769	0.0	0.2694	0.0
MP	Cs2Mo5(P3O11)3	data_[Cs4Mo10P18O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5994] _cell_length_b [14.78...	1.431	0.002	0.384	0.0042
MP	Cs2ZnBi2S5	data_[Cs8Zn4Bi8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0435] _cell_length_b [4.1...	1.734	0.0	0.4241	0.0
MP	Mn2OF3	data_[Mn8O4F12] 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 [Imma] _cell_length_a [6.3394] _cell_length_b [6.9830] _cell_length_c [6.7870] _cell_...	0.326	0.042	0.1534	0.0474
MP	Ti3Mn2P6WO24	data_[Ti9Mn6P18W3O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...	0.082	0.029	0.0553	0.0354
MP	CeMgSe3	data_[Ce4Mg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1622] _cell_length_b [11.4313] _cell_length_c [7.1703] _...	0.155	0.27	0.0896	0.1938
MP	Be3N2	data_[Be48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [8.1491] _cell_length_b [8.1491] _cell_length_c [8.1491] _cell_angle_alpha [90.0000] _cell_a...	3.314	0.0	0.572	0.0
MP	Nb2Pb2O7	data_[Nb16Pb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.8675] _cell_length_b [10.8675] _cell_length_c [10.8675...	0.938	0.05	0.3034	0.0544
MP	Li2PtF6	data_[Li4Pt2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7338] _cell_length_b [4.7493] _cell_length_c [10.4621] _...	2.453	0.001	0.5012	0.0024
MP	Sr5(Sb11O19)2	data_[Sr10Sb44O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.9201] _cell_length_b [12.2167] _cell_length_c [20.224...	2.544	0.0	0.5096	0.0
MP	Mg2BN2Cl	data_[Mg16B8N16Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.6849] _cell_length_b [9.838...	3.67	0.026	0.5967	0.0325
MP	Rb2Si3SnO9	data_[Rb4Si6Sn2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.0982] _cell_length_b [7....	3.815	0.0	0.6062	0.0
MP	TeC4(ClF3)2	data_[Te4C16Cl8F24] 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 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8524] _cell_length_b [11.24...	3.047	0.456	0.5519	0.2782
MP	SbSNF6	data_[Sb8S8N8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.4953] _cell_length_b [10.5886]...	3.35	0.14	0.5746	0.1198
MP	Li3Mn2CoO6	data_[Li6Mn4Co2O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2523] _cell_length_b [8.7476...	0.913	0.021	0.2986	0.0275
MP	In6Se7	data_[In12Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.6200] _cell_length_b [4.1343] _cell_length_c [18.0277] _cell_angle_alpha [90.0000] _cel...	0.019	0.042	0.0176	0.0474
MP	Cs2Sb2SO5F6	data_[Cs8Sb8S4O20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_lengt...	0.302	0.267	0.1454	0.1922
MP	K5Te3	data_[K20Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.8644] _cell_length_b [13.8644] _cell_length_c [6.5076] _cell_angle_alpha [90.0000] _cell...	0.172	0.0	0.0968	0.0
MP	CsBeF3	data_[Cs1Be1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0353] _cell_length_b [4.0353] _cell_length_c [4.0353] _cel...	5.367	0.663	0.6909	0.3545
MP	MoWSeS3	data_[Mo2W2Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2202] _cell_length_b [3.2202]...	0.607	0.034	0.2325	0.0402
MP	Dy2CoTe2(SO7)2	data_[Dy2Co1Te2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 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 ...	3.061	0.0	0.553	0.0
MP	RuF5	data_[Ru8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6335] _cell_length_b [10.2185] _cell_length_c [12.8318] _cell_angle_alpha [90.0000] _cel...	0.71	0.0	0.2565	0.0

MP

YH3(CO2)3

data_[Y3H9C9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [R3m] _cell_length_a [10.5013] _cell_length_b [10.5013] _...

3.691

0.138

0.5981

0.1185

MP

Rb2Cr3O10

data_[Rb16Cr24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.4848] _cell_length_b [19.2582] _cell_length_c [11.6718] ...

2.039

0.022

0.4594

0.0285

MP

BaTiF6

data_[Ba3Ti3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5353] _cell_length_b [7.5353] _cell_length_c [7.3543] _cel...

4.324

0.0

0.637

0.0

MP

MnCu3(SeO3)4

data_[Mn1Cu3Se4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [P-1] _cell_length_a [5.3483] _cell_length_b [6.078...

0.104

0.051

0.0663

0.0552

MP

Sb8O11F2

data_[Sb16O22F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [10.5151] _cell_length_b [4.2442] _cell_length_c [18.1702] _...

2.223

0.076

0.4788

0.0752

MP

K2Cd3S4

data_[K8Cd12S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.0786] _cell_length_b [10.4180] _cell_length_c [6.7517] _ce...

1.902

0.0

0.4441

0.0

MP

K2Sr(NbCl3)6

data_[K6Sr3Nb18Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5288] _cell_length_b [9.52...

1.069

0.0

0.3271

0.0

MP

Sr3Nd2(BO3)4

data_[Sr12Nd8B16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [7.3895] _cell_length_b [8....

4.61

0.003

0.6529

0.0058

MP

P

data_[P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8735] _cell_length_b [7.8735] _cell_length_c [7.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...

2.003

3.518

0.4555

0.8459

MP

NdNbO4

data_[Nd4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4270] _cell_length_b [11.5132] _cell_length_c [5.2798] _ce...

3.659

0.0

0.596

0.0

MP

Ca5As3HO13

data_[Ca10As6H2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9224] _cell_length_b [9.922...

3.905

0.0

0.6119

0.0

MP

Fe2O3

data_[Fe32O48] 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 [P1] _cell_length_a [8.6476] _cell_length_b [10.3750] _cell_length_c [10.9354] _cell_angle_alpha [89.3078] _cell_a...

0.283

0.274

0.1389

0.1958

MP

Ba3Mo2(NO3)2

data_[Ba9Mo6N6O18] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0942] _cell_length_b [6.0942...

3.169

0.016

0.5613

0.0221

MP

Na8Al6Si6SO28

data_[Na8Al6Si6S1O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P23] _cell_length_a ...

4.036

0.0

0.62

0.0

MP

ScH3Br3N

data_[Sc4H12Br12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6662] _cell_length_b [9.7848...

3.143

0.0

0.5593

0.0

MP

Fe2P2O7

data_[Fe2P2O7] 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 [P-1] _cell_length_a [4.5766] _cell_length_b [5.2991] _cell_length_c [5.6240] _cell_an...

0.874

0.0

0.291

0.0

MP

LaTmS3

data_[La12Tm12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.4841] _cell_length_b [3.9998] _cell_length_c [21.4322] ...

1.133

0.025

0.3381

0.0315

MP

K2SiO3

data_[K24Si12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [6.3303] _cell_length_b [13.2689] _cell_length_c [15.9519] ...

3.935

0.0

0.6137

0.0

MP

RbPS3

data_[Rb4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [7.2044] _cell_length_b [9.0273] _cell_length_c [9.4785] _cell_...

1.838

0.0

0.4367

0.0

MP

GdTlSe2

data_[Gd3Tl3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2431] _cell_length_b [4.2431] _cell_length_c [23.3371] _c...

0.444

0.0

0.1895

0.0

MP

TlIn3Se4

data_[Tl2In6Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [8.2575] _cell_length_b [8.2575] _cell_length_c [6.9491] _ce...

0.377

0.04

0.1696

0.0456

MP

In7GeIrO8

data_[In28Ge4Ir4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.3060] _cell_length_b [1...

0.41

0.0

0.1796

0.0

MP

W7(OF5)6

data_[W7O6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 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 [9.2791] _cell_length_b [9.4905] _cell_length_c [9.5320] _cell_ang...

3.489

0.015

0.5844

0.021

MP

Bi4(TeSe)3

data_[Bi12Te9Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3049] _cell_length_b [4.3049] _cell_length_c [62.0113] _c...

0.365

0.004

0.1659

0.0073

MP

K3VPCO7

data_[K6V2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5....

2.526

0.011

0.5079

0.0164

MP

Li2V5(PO4)4

data_[Li2V5P4O16] 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 [P-1] _cell_length_a [5.2562] _cell_length_b [8.1079] _...

2.391

0.063

0.4953

0.0651

MP

Sb4H8C2S7N

data_[Sb32H64C16S56N8] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a ...

1.22

0.04

0.3523

0.0456

MP

Pr(BrO2)3

data_[Pr2Br6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.4507] _cell_length_b [7.5367] _cell_length_c [10.5257] _ce...

0.763

0.37

0.2681

0.2415

MP

ZnP3H16C3NO12

data_[Zn4P12H64C12N4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

5.092

0.107

0.6777

0.0978

MP

Mg2MnN3

data_[Mg8Mn4N12] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.9728] _cell_length_b [5.8136] _cell_length_c [4.9658] _c...

0.054

0.02

0.04

0.0264

MP

Zr2N2O

data_[Zr12N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5100] _cell_length_b [7.0788] _cell_length_c [9.8854] _cell_a...

1.186

0.059

0.3468

0.0618

MP

KGeNO

data_[K4Ge4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.8105] _cell_length_b [8.1922]...

2.682

0.0

0.5219

0.0

MP

Li2VOF4

data_[Li8V4O4F16] 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 [Pm] _cell_length_a [6.7445] _cell_length_b [3.7353] _c...

0.967

0.098

0.3088

0.0914

MP

Ba3Fe10SnO20

data_[Ba6Fe20Sn2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2358] _cell_length_b [12...

1.798

0.047

0.4319

0.0518

MP

Co(BrO3)2

data_[Co2Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3299] _cell_length_b [5.4521] _cell_length_c [11.2661] _...

0.397

0.355

0.1757

0.2348

MP

Se2N3O8

data_[Se2N3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1825] _cell_length_b [6.2663] _cell_length_c [8.5616] _cell_ang...

0.022

1.759

0.0198

0.6161

MP

K2UO4

data_[K4U2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3630] _cell_length_b [4.3630] _cell_length_c [13.4423] _cell_...

1.977

0.0

0.4526

0.0

MP

Cd4Ge(SeS)3

data_[Cd16Ge4Se12S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.0092] _cell_length_b [7.4...

1.584

0.013

0.405

0.0188

MP

LiAl(Si2O5)2

data_[Li2Al2Si8O20] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.7359] _cell_length_b [5.2079...

5.373

0.003

0.6912

0.0058

MP

TiSiC7NCl3

data_[Ti4Si4C28N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...

0.166

1.482

0.0943

0.5642

MP

Nd2TeO6

data_[Nd8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4840] _cell_length_b [9.4183] _cell_length_c [10.311...

2.985

0.0

0.547

0.0

MP

SbP2O7

data_[Sb4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3323] _cell_length_b [8.5844] _cell_length_c [9.1978] _cel...

0.156

0.128

0.0901

0.112

MP

Li4Ga3Si3BrO12

data_[Li8Ga6Si6Br2O24] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_lengt...

4.136

0.0

0.626

0.0

MP

Mn3V2O8

data_[Mn12V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.3294] _cell_length_b [11.9291] _cell_length_c [8.6203] _cel...

1.854

0.0

0.4385

0.0

MP

CdCuH8(ClO)4

data_[Cd1Cu1H8Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 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 [P-1] _cell_length_a [...

0.637

0.028

0.2397

0.0345

MP

Li6Mn11(OF12)2

data_[Li6Mn11O2F24] 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 [P1] _cell_length_a [8.3856] _cell_length_b [8.5403]...

2.266

0.083

0.4831

0.0805

MP

Gd3CuSiSe7

data_[Gd6Cu2Si2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.4595] _cell_length_b [1...

0.844

0.0

0.285

0.0

MP

LiSb(PO3)4

data_[Li2Sb2P8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.0238] _cell_length_b [9.0575...

4.13

0.064

0.6256

0.0659

MP

RbAuN12

data_[Rb4Au4N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7297] _cell_length_b [10.9049] _cell_length_c [8.3861] _c...

1.471

0.526

0.3896

0.3057

MP

PH6NO3

data_[P4H24N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3121] _cell_length_b [8.2897]...

6.258

0.015

0.7298

0.021

MP

Tm2TeO6

data_[Tm8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2397] _cell_length_b [9.0274] _cell_length_c [9.8922...

3.115

0.0

0.5572

0.0

MP

LuAlO3

data_[Lu1Al1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6772] _cell_length_b [3.6772] _cell_length_c [3.6772] _cel...

3.125

0.255

0.5579

0.186

MP

Mg4FeO5

data_[Mg8Fe2O10] 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 [C2/m] _cell_length_a [10.0916] _cell_length_b [3.0445] _cell_length_c [7.4230] _ce...

3.456

0.012

0.5821

0.0176

MP

Sb2S3

data_[Sb8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1339] _cell_length_b [3.8703] _cell_length_c [11.2308] _cell_angle_alpha [90.0000] _cell_...

1.287

0.0

0.3627

0.0

MP

Ba3(P3O11)2

data_[Ba6P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.3444] _cell_length_b [8.3873] _cell_length_c [7.8483] _cell_...

0.201

0.307

0.1086

0.2122

MP

Li4Sb2C4SO16

data_[Li8Sb4C8S2O32] 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 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 [P1] _cell_length_a [9....

2.586

0.096

0.5134

0.09

MP

Te2I

data_[Te16I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.0747] _cell_length_b [4.1644] _cell_length_c [14.1192] _cell_angle_alpha [90.0000] _cell_...

0.656

0.0

0.2442

0.0

MP

Li2Ni3O3F2

data_[Li4Ni6O6F4] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9536] _cell_length_b [2.953...

2.518

0.054

0.5072

0.0577

MP

K2ZnSe2

data_[K8Zn4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.0563] _cell_length_b [13.2538] _cell_length_c [6.5465] _cel...

2.319

0.0

0.4883

0.0

MP

LiSiBiO4

data_[Li2Si2Bi2O8] 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 [P31c] _cell_length_a [5.1349] _cell_length_b [5.134...

3.406

0.061

0.5786

0.0635

MP

Na2GeH16Se3O8

data_[Na8Ge4H64Se12O32] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_leng...

2.171

0.02

0.4734

0.0264

MP

K2YNb5O15

data_[K4Y2Nb10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.4743] _cell_length_b [15.495...

1.613

0.028

0.4088

0.0345

MP

KMg3AlSi3O11F

data_[K4Mg12Al4Si12O44F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...

0.002

0.051

0.0029

0.0552

MP

KTiF4

data_[K8Ti8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0489] _cell_length_b [8.5789] _cell_length_c [12.4386] _cell...

0.067

0.021

0.0473

0.0275

MP

CeBeO3

data_[Ce1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6004] _cell_length_b [3.6004] _cell_length_c [3.6004] _cel...

0.809

0.419

0.2778

0.2629

MP

LiMnF3

data_[Li4Mn4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.8031] _cell_length_b [10.2250] _cell_length_c [6.9453] _...

3.515

0.071

0.5862

0.0714

MP

Li2Si4Ni4O13

data_[Li4Si8Ni8O26] 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 [P-1] _cell_length_a [6.7504] _cell_length_b [7.867...

3.456

0.041

0.5821

0.0465

MP

Ag5P(S2Cl)2

data_[Ag10P2S8Cl4] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.4875] _cell_length_b [11.244...

1.269

0.0

0.36

0.0

MP

KCdF3

data_[K1Cd1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4713] _cell_length_b [4.4713] _cell_length_c [4.4713] _cell_...

3.101

0.026

0.5561

0.0325

MP

ZnH2(SeO4)2

data_[Zn2H4Se4O16] 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 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 [5.1659] _cell_length_b [8.78...

2.747

0.0

0.5275

0.0

MP

Fe2(MoO4)3

data_[Fe8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.1829] _cell_length_b [9.4632] _cell_length_c [9.5481] _c...

2.665

0.0

0.5204

0.0

MP

Fe2(SeO4)3

data_[Fe8Se12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [8.7021] _cell_length_b [9.0477] _cell_length_c [14.8779] ...

2.247

0.0

0.4812

0.0

MP

Li5V2Cr2O8

data_[Li10V4Cr4O16] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4550] _cell_length_b [6.01...

0.782

0.08

0.2722

0.0783

MP

Cs3Rh9(CO)19

data_[Cs12Rh36C76O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5696] _cell_length_b [1...

1.219

0.165

0.3521

0.1354

MP

Ba3TaN3Cl2

data_[Ba18Ta6N18Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [15.2398] _cell_length_b ...

1.994

0.0

0.4545

0.0

MP

Sr(DyS2)2

data_[Sr4Dy8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0015] _cell_length_b [4.0023] _cell_length_c [14.3785] _c...

1.788

0.0

0.4307

0.0

MP

HoPtF7

data_[Ho4Pt4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8555] _cell_length_b [5.5329] _cell_length_c [11.9629] _...

2.304

0.0

0.4869

0.0

MP

LiCr(PO3)4

data_[Li4Cr4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7736] _cell_length_b [8.26...

3.2

0.034

0.5636

0.0402

MP

K2Ni3S4

data_[K16Ni24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7577] _cell_length_b [10.1027] _cell_length_c [26.2705] _c...

0.769

0.0

0.2694

0.0

MP

Cs2Mo5(P3O11)3

data_[Cs4Mo10P18O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5994] _cell_length_b [14.78...

1.431

0.002

0.384

0.0042

MP

Cs2ZnBi2S5

data_[Cs8Zn4Bi8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0435] _cell_length_b [4.1...

1.734

0.0

0.4241

0.0

MP

Mn2OF3

data_[Mn8O4F12] 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 [Imma] _cell_length_a [6.3394] _cell_length_b [6.9830] _cell_length_c [6.7870] _cell_...

0.326

0.042

0.1534

0.0474

MP

Ti3Mn2P6WO24

data_[Ti9Mn6P18W3O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8...

0.082

0.029

0.0553

0.0354

MP

CeMgSe3

data_[Ce4Mg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1622] _cell_length_b [11.4313] _cell_length_c [7.1703] _...

0.155

0.27

0.0896

0.1938

MP

Be3N2

data_[Be48N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [8.1491] _cell_length_b [8.1491] _cell_length_c [8.1491] _cell_angle_alpha [90.0000] _cell_a...

3.314

0.0

0.572

0.0

MP

Nb2Pb2O7

data_[Nb16Pb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.8675] _cell_length_b [10.8675] _cell_length_c [10.8675...

0.938

0.05

0.3034

0.0544

MP

Li2PtF6

data_[Li4Pt2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7338] _cell_length_b [4.7493] _cell_length_c [10.4621] _...

2.453

0.001

0.5012

0.0024

MP

Sr5(Sb11O19)2

data_[Sr10Sb44O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.9201] _cell_length_b [12.2167] _cell_length_c [20.224...

2.544

0.0

0.5096

0.0

MP

Mg2BN2Cl

data_[Mg16B8N16Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.6849] _cell_length_b [9.838...

3.67

0.026

0.5967

0.0325

MP

Rb2Si3SnO9

data_[Rb4Si6Sn2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.0982] _cell_length_b [7....

3.815

0.0

0.6062

0.0

MP

TeC4(ClF3)2

data_[Te4C16Cl8F24] 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 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8524] _cell_length_b [11.24...

3.047

0.456

0.5519

0.2782

MP

SbSNF6

data_[Sb8S8N8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.4953] _cell_length_b [10.5886]...

3.35

0.14

0.5746

0.1198

MP

Li3Mn2CoO6

data_[Li6Mn4Co2O12] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2523] _cell_length_b [8.7476...

0.913

0.021

0.2986

0.0275

MP

In6Se7

data_[In12Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.6200] _cell_length_b [4.1343] _cell_length_c [18.0277] _cell_angle_alpha [90.0000] _cel...

0.019

0.042

0.0176

0.0474

MP

Cs2Sb2SO5F6

data_[Cs8Sb8S4O20F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_lengt...

0.302

0.267

0.1454

0.1922

MP

K5Te3

data_[K20Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.8644] _cell_length_b [13.8644] _cell_length_c [6.5076] _cell_angle_alpha [90.0000] _cell...

0.172

0.0

0.0968

0.0

MP

CsBeF3

data_[Cs1Be1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0353] _cell_length_b [4.0353] _cell_length_c [4.0353] _cel...

5.367

0.663

0.6909

0.3545

MP

MoWSeS3

data_[Mo2W2Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2202] _cell_length_b [3.2202]...

0.607

0.034

0.2325

0.0402

MP

Dy2CoTe2(SO7)2

data_[Dy2Co1Te2S2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 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 ...

3.061

0.0

0.553

0.0

MP

RuF5

data_[Ru8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6335] _cell_length_b [10.2185] _cell_length_c [12.8318] _cell_angle_alpha [90.0000] _cel...

0.71

0.0

0.2565

0.0