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	NbFe3Ni2(PO4)6	data_[Nb3Fe9Ni6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 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 ...	2.371	0.033	0.4934	0.0392
MP	Mn3Si(O2F)2	data_[Mn12Si4O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9606] _cell_length_b [9.32...	2.607	0.0	0.5153	0.0
MP	Li6Br3N	data_[Li12Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9716] _cell_length_b [8.9324] _cell_length_c [6.3893] _cell_...	2.092	0.033	0.4651	0.0392
MP	Ca2Ta2O7	data_[Ca16Ta16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5352] _cell_length_b [10.5352] _cell_length_c [10.5352...	2.295	0.001	0.486	0.0024
MP	MgH10CO8	data_[Mg4H40C4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [P2_1/c] _cell_length_a [7.2931] _cell_length_b [7.679...	4.795	0.012	0.6627	0.0176
MP	LiB6H21N5	data_[Li4B24H84N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8119] _cell_length_b [8.81...	4.197	0.117	0.6296	0.1046
MP	Tm2TiO5	data_[Tm32Ti16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.6421] _cell_length_b [7.6519] _cell_length_c [17.3453] _c...	1.892	0.176	0.443	0.142
MP	Gd(IO3)3	data_[Gd4I12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8585] _cell_length_b [6.0787] _cell_length_c [16.8149] _c...	1.237	0.0	0.355	0.0
MP	Zn2As2O7	data_[Zn4As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7594] _cell_length_b [8.6295] _cell_length_c [4.8634] _cel...	1.763	0.027	0.4277	0.0335
MP	K3Co(CN)6	data_[K24Co8C48N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [26.7120] _cell_length_b [10.36...	3.669	0.075	0.5966	0.0745
MP	Mn2CrO4	data_[Mn8Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3879] _cell_length_b [8.5591] _cell_length_c [6.0870] _cel...	0.638	0.004	0.2399	0.0073
MP	K2TeO4	data_[K8Te4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3885] _cell_length_b [8.3223] _cell_length_c [12.1322] _ce...	2.785	0.0	0.5307	0.0
MP	Na2FePCO7	data_[Na4Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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...	2.373	0.0	0.4936	0.0
MP	Pr2MgS4	data_[Pr8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3197] _cell_length_b [7.1355] _cell_length_c [11.8587] _ce...	1.75	0.195	0.4261	0.1532
MP	FeAsS	data_[Fe4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7396] _cell_length_b [5.6717] _cell_length_c [5.7626] _ce...	0.737	0.0	0.2625	0.0
MP	Sm6Ge3S14	data_[Sm6Ge3S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.1592] _cell_length_b [10.1592] _cell_length_c [5.7632] _cel...	1.239	0.0	0.3553	0.0
MP	TiP2(S4Cl)2	data_[Ti4P8S32Cl8] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1784] _cell_length_b [13.0...	1.811	0.0	0.4335	0.0
MP	SiPH18C6INCl	data_[Si8P8H144C48I8N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0...	2.772	0.096	0.5296	0.09
MP	Li5Mn2Fe5O12	data_[Li10Mn4Fe10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.1616] _cell_length_b [9.05...	0.872	0.055	0.2906	0.0585
MP	K8Tl10Zn	data_[K16Tl20Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/nnc] _cell_length_a [10.4783] _cell_length_b [10.4783] _cell_length_c [14.1736...	0.106	0.0	0.0673	0.0
MP	Co3OF5	data_[Co12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.0161] _cell_length_b [6.7839] _cell_length_c [7.2638] _cell_a...	0.748	0.058	0.2649	0.061
MP	SrVClO3	data_[Sr4V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2458] _cell_length_b [5.334...	2.189	0.0	0.4753	0.0
MP	Fe2SiO4	data_[Fe8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6623] _cell_length_b [6.4535] _cell_length_c [7.6827] _cel...	1.0	0.398	0.3149	0.2539
MP	K2U2Cr2O15F2	data_[K8U8Cr8O60F8] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	0.716	0.508	0.2579	0.2988
MP	Li3Cu5O4	data_[Li12Cu20O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6534] _cell_length_b [6.6418] _cell_length_c [12.7130]...	1.344	0.085	0.3713	0.082
MP	Sr(H9O5)2	data_[Sr4H72O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [9.0229] _cell_length_b [9.0229] _cell_length_c [11.5248] _c...	5.265	0.002	0.6861	0.0042
MP	K3TiCl6	data_[K12Ti4Cl24] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.7308] _cell_length_b [7.5866] _cell_length_c [12.3541]...	0.062	0.0	0.0446	0.0
MP	Na5SrTaP4	data_[Na20Sr4Ta4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3447] _cell_length_b [16.19...	1.377	0.0	0.3762	0.0
MP	SiO2	data_[Si16O32] 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 [I4_122] _cell_length_a [5.8141] _cell_length_b [5.8141] _cell_length_c [22.6990] _cell_angle_alpha [90.0000] _cel...	4.527	0.175	0.6483	0.1414
MP	Ba2Zn2ClF7	data_[Ba4Zn4Cl2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8313] _cell_length_b [5....	4.354	0.003	0.6387	0.0058
MP	C3N4	data_[C24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1350] _cell_length_b [12.3534] _cell_length_c [7.1376] _cell_angle_alpha [90.0000] _cell_an...	1.181	0.09	0.346	0.0857
MP	Hf2P2O9	data_[Hf8P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.6633] _cell_length_b [8.7219] _cell_length_c [11.8942] _cell...	4.937	0.006	0.67	0.0101
MP	Mg3AsN	data_[Mg3As1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2431] _cell_length_b [4.2431] _cell_length_c [4.2431] _cel...	2.282	0.0	0.4847	0.0
MP	CrInO3	data_[Cr4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4501] _cell_length_b [7.7299] _cell_length_c [5.2472] _cel...	1.452	0.051	0.387	0.0552
MP	Na2B2S5	data_[Na8B8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6605] _cell_length_b [7.6323] _cell_length_c [8.3516] _cell...	2.59	0.0	0.5137	0.0
MP	Na7Cu7O13	data_[Na7Cu7O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.7600] _cell_length_b [6.8065] _cell_length_c [7.6900] _cell_...	0.36	0.054	0.1643	0.0577
MP	Si5H42(C7N)2	data_[Si20H168C56N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [15.7481] _cell_length_b [13.4...	4.065	0.042	0.6217	0.0474
MP	Ba3MnO5	data_[Ba12Mn4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.3327] _cell_length_b [7.3327] _cell_length_c [12.1043] ...	0.818	0.039	0.2797	0.0447
MP	BSBr	data_[B12S12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.6395] _cell_length_b [4.8207] _cell_length_c [18.7288] ...	3.683	0.0	0.5976	0.0
MP	BaFeF5	data_[Ba16Fe16F80] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [15.2411] _cell_length_b [15.2411] _cell_length_c [7.7815] _c...	3.311	0.012	0.5718	0.0176
MP	Li3AlF6	data_[Li12Al4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5219] _cell_length_b [7.5219] _cell_length_c [7.5219] _c...	6.506	0.181	0.7396	0.145
MP	K19Ti3Sb29O88	data_[K19Ti3Sb29O88] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.3046] _cell_length_b [10.41...	1.547	0.018	0.4	0.0243
MP	AlPO4	data_[Al2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.3360] _cell_length_b [5.3360] _cell_length_c [8.7148] _cell...	5.323	0.019	0.6888	0.0254
MP	Mn3CrO8	data_[Mn6Cr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.7681] _cell_length_b [5.7681] _cell_length_c [8.8997] _c...	0.574	0.056	0.2243	0.0594
MP	KRbCuH12(SeO7)2	data_[K2Rb2Cu2H24Se4O28] 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 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	0.529	0.008	0.2128	0.0128
MP	Nd2ZrSe5	data_[Nd8Zr4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1819] _cell_length_b [8.3974] _cell_length_c [7.7563] _...	0.739	0.0	0.2629	0.0
MP	Li3Ti2(FeO4)2	data_[Li3Ti2Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9392] _cell_length_b [5.9887...	1.038	0.072	0.3217	0.0722
MP	Cs2Mo2O11	data_[Cs4Mo4O22] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9273] _cell_length_b [8.9174] _cell_length_c [9.0883] _cell...	2.414	0.363	0.4975	0.2384
MP	Li2V3CoO8	data_[Li4V6Co2O16] 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 [Cm] _cell_length_a [12.1545] _cell_length_b [4.0024]...	0.871	0.221	0.2904	0.1678
MP	ScI3	data_[Sc2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.8701] _cell_length_b [11.8701] _cell_length_c [3.8153] _cell_angle_alpha [90.0000] _ce...	1.694	0.0	0.4191	0.0
MP	BaAl2(SiO4)2	data_[Ba1Al2Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P-3m1] _cell_length_a [5.4187] _cell_length_b [5.41...	4.323	0.02	0.6369	0.0264
MP	SrMoO4	data_[Sr4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.4888] _cell_length_b [5.4888] _cell_length_c [12.2217] _...	3.845	0.0	0.6081	0.0
MP	NbV3O10	data_[Nb1V3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [6.7164] _cell_length_b [6.7164] _cell_length_c [4.5115] _cell...	1.516	0.082	0.3958	0.0798
MP	DyBi2BrO4	data_[Dy1Bi2Br1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9150] _cell_length_b [3.9...	1.329	0.0	0.3691	0.0
MP	Na3B5(HO5)2	data_[Na12B20H8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.3390] _cell_length_b [6.0...	4.658	0.005	0.6554	0.0088
MP	NdNb3O9	data_[Nd4Nb12O36] 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 [P2_1/c] _cell_length_a [5.4244] _cell_length_b [7.7195] _cell_length_c [16.6662] ...	2.82	0.009	0.5336	0.014
MP	SiSbPt	data_[Si8Sb8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4019] _cell_length_b [6.4181] _cell_length_c [11.6130] _c...	0.209	0.0	0.1117	0.0
MP	TcCl3	data_[Tc18Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.4797] _cell_length_b [10.4797] _cell_length_c [20.8319] _cell_angle_alpha [90.0000] _c...	0.664	0.0	0.246	0.0
MP	Li2V3TeO8	data_[Li8V12Te4O32] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.0682] _cell_length_b [10.4209...	0.015	0.06	0.0146	0.0626
MP	MoP2H18(C3Cl)2	data_[Mo8P16H144C48Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_le...	1.296	0.107	0.3641	0.0978
MP	Cs2GaFeS4	data_[Cs4Ga2Fe2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.5739] _cell_length_b [12.4545...	0.37	0.033	0.1675	0.0392
MP	CoCl6	data_[Co2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0601] _cell_length_b [12.8506] _cell_length_c [43.4117] _cell_angle_alpha [90.0000] _ce...	0.262	0.141	0.1315	0.1204
MP	Li3VP2HO8	data_[Li3V1P2H1O8] 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 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 [5.10...	3.223	0.041	0.5653	0.0465
MP	Zn2TeBr2O3	data_[Zn16Te8Br16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [10.7496] _cell_length_b [1...	3.309	0.0	0.5716	0.0
MP	Ba4Sr2Nd2Co4O15	data_[Ba16Sr8Nd8Co16O60] 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 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length...	1.389	0.0	0.378	0.0
MP	MnNb2O6	data_[Mn4Nb8O24] 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 [Pbcn] _cell_length_a [14.6510] _cell_length_b [5.8968] _cell_length_c [5.1483] _ce...	1.924	0.0	0.4466	0.0
MP	TiFe(PO4)2	data_[Ti2Fe2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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/m] _cell_length_a [4.9889] _cell_length_b [6.03...	1.807	0.027	0.433	0.0335
MP	FeSiO3	data_[Fe18Si18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7538] _cell_length_b [7.5556] _cell_length_c [20.8964] _c...	2.719	0.023	0.5251	0.0295
MP	LiHS	data_[Li4H4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [6.1653] _cell_length_b [3.9430] _cell_length_c [7.8563] _cell...	3.814	0.0	0.6061	0.0
MP	TmTiClO3	data_[Tm4Ti4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8377] _cell_length_b [3.88...	3.067	0.0	0.5535	0.0
MP	NaVO3	data_[Na8V8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3154] _cell_length_b [10.9017] _cell_length_c [6.2287] _cell...	3.202	0.043	0.5638	0.0483
MP	CeAsO3	data_[Ce8As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1574] _cell_length_b [7.8351] _cell_length_c [8.3522] _c...	0.286	0.08	0.1399	0.0783
MP	Tb2Pt2O7	data_[Tb16Pt16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3154] _cell_length_b [10.3154] _cell_length_c [10.3154...	1.358	0.0	0.3734	0.0
MP	Ba2Sb3	data_[Ba16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0367] _cell_length_b [13.6938] _cell_length_c [16.0229] _cell_angle_alpha [90.0000] _...	0.325	0.0	0.1531	0.0
MP	Li4Ni3Sn3(SbO8)2	data_[Li8Ni6Sn6Sb4O32] 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 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.872	0.024	0.2906	0.0305
MP	CsTi8F33	data_[Cs2Ti16F66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [8.9340] _cell_length_b [8.9340] _cell_length_c [19.5866] _c...	4.569	0.0	0.6506	0.0
MP	Ga3NO3	data_[Ga12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1364] _cell_length_b [8.3832] _cell_length_c [8.4121] _cell_a...	1.159	0.058	0.3424	0.061
MP	Sr2P2O7	data_[Sr8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0277] _cell_length_b [5.4669] _cell_length_c [13.3199] _cell...	5.37	0.0	0.6911	0.0
MP	Fe2C4Cl2O9	data_[Fe16C32Cl16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [14.6275] _cell_length_b [22...	0.025	0.353	0.0219	0.2338
MP	AsXeO2F7	data_[As4Xe4O8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.9473] _cell_length_b [9....	2.194	0.241	0.4758	0.1786
MP	BaH4O3	data_[Ba2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1664] _cell_length_b [6.4279] _cell_length_c [7.1908] _cell_ang...	3.976	0.014	0.6163	0.0199
MP	NbCr3(CuS4)2	data_[Nb2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.4501] _cell_length_b [11...	0.063	0.221	0.0451	0.1678
MP	LiNiPO4	data_[Li16Ni16P16O64] 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 [P2_1/c] _cell_length_a [13.2978] _cell_length_b [...	3.494	0.089	0.5848	0.0849
MP	MgO	data_[Mg1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9380] _cell_length_b [2.9380] _cell_length_c [2.6797] _cell_angle_alpha [90.0000] _cell_an...	3.048	0.337	0.552	0.2265
MP	Co6OF11	data_[Co12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2522] _cell_length_b [6.6555] _cell_length_c [7.4645] _cell_a...	0.002	0.034	0.0029	0.0402
MP	Li2VH2OF5	data_[Li8V4H8O4F20] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9....	2.523	0.063	0.5077	0.0651
MP	CeSe2	data_[Ce8Se16] 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 [I2_12_12_1] _cell_length_a [6.8980] _cell_length_b [7.5427] _cell_length_c [25.7887] _cell_angle_alpha [90.0000]...	0.83	0.535	0.2822	0.3091
MP	PH11(C2Cl)2	data_[P8H88C32Cl16] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.8178] _cell_length_b [13.75...	3.932	0.03	0.6135	0.0364
MP	VI2	data_[V1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1127] _cell_length_b [4.1127] _cell_length_c [7.1424] _cell_angle_alpha [90.0000] _cell_angl...	1.037	0.0	0.3215	0.0
MP	MgB2H4C8(N4O)2	data_[Mg4B8H16C32N32O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	5.33	0.396	0.6892	0.253
MP	Li6Fe5WO12	data_[Li12Fe10W2O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.1825] _cell_length_b [9.0522...	1.639	0.08	0.4121	0.0783
MP	Ba(MgP)2	data_[Ba1Mg2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3906] _cell_length_b [4.3906] _cell_length_c [7.6205] _cel...	1.137	0.0	0.3387	0.0
MP	Na2LiNdCl6	data_[Na8Li4Nd4Cl24] 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 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4659] _cell_length_b [...	4.009	0.158	0.6183	0.1311
MP	Al11AgO17	data_[Al44Ag4O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6522] _cell_length_b [9.7978] _cell_length_c [22.7922] _c...	3.021	0.024	0.5499	0.0305
MP	KUHSO7	data_[K8U8H8S8O56] 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 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 [Pbca] _cell_length_a [8.54...	2.122	0.004	0.4683	0.0073
MP	Th(SO4)2	data_[Th8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.2351] _cell_length_b [13.8274] _cell_length_c [9.6441] _cel...	4.575	0.0	0.651	0.0
MP	In3NO3	data_[In18N6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [6.5302] _cell_length_b [6.5302] _cell_length_c [16.2432] _cel...	0.031	0.04	0.0259	0.0456
MP	Mn3(OF2)2	data_[Mn12O8F16] 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 [C2/m] _cell_length_a [9.1104] _cell_length_b [7.2096] _cell_length_c [7.1432] _cell...	0.115	0.058	0.0716	0.061
MP	Y2GaN3	data_[Y8Ga4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.3820] _cell_length_b [6.3986] _cell_length_c [5.1364] _ce...	1.674	0.172	0.4166	0.1397
MP	LiGaPO5	data_[Li2Ga2P2O10] 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 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 [5.1644] _cell_length_b [5.3703]...	0.071	0.139	0.0495	0.1192

MP

NbFe3Ni2(PO4)6

data_[Nb3Fe9Ni6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 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 ...

2.371

0.033

0.4934

0.0392

MP

Mn3Si(O2F)2

data_[Mn12Si4O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9606] _cell_length_b [9.32...

2.607

0.0

0.5153

0.0

MP

Li6Br3N

data_[Li12Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9716] _cell_length_b [8.9324] _cell_length_c [6.3893] _cell_...

2.092

0.033

0.4651

0.0392

MP

Ca2Ta2O7

data_[Ca16Ta16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5352] _cell_length_b [10.5352] _cell_length_c [10.5352...

2.295

0.001

0.486

0.0024

MP

MgH10CO8

data_[Mg4H40C4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [P2_1/c] _cell_length_a [7.2931] _cell_length_b [7.679...

4.795

0.012

0.6627

0.0176

MP

LiB6H21N5

data_[Li4B24H84N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8119] _cell_length_b [8.81...

4.197

0.117

0.6296

0.1046

MP

Tm2TiO5

data_[Tm32Ti16O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.6421] _cell_length_b [7.6519] _cell_length_c [17.3453] _c...

1.892

0.176

0.443

0.142

MP

Gd(IO3)3

data_[Gd4I12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8585] _cell_length_b [6.0787] _cell_length_c [16.8149] _c...

1.237

0.0

0.355

0.0

MP

Zn2As2O7

data_[Zn4As4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7594] _cell_length_b [8.6295] _cell_length_c [4.8634] _cel...

1.763

0.027

0.4277

0.0335

MP

K3Co(CN)6

data_[K24Co8C48N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [26.7120] _cell_length_b [10.36...

3.669

0.075

0.5966

0.0745

MP

Mn2CrO4

data_[Mn8Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3879] _cell_length_b [8.5591] _cell_length_c [6.0870] _cel...

0.638

0.004

0.2399

0.0073

MP

K2TeO4

data_[K8Te4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3885] _cell_length_b [8.3223] _cell_length_c [12.1322] _ce...

2.785

0.0

0.5307

0.0

MP

Na2FePCO7

data_[Na4Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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...

2.373

0.0

0.4936

0.0

MP

Pr2MgS4

data_[Pr8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3197] _cell_length_b [7.1355] _cell_length_c [11.8587] _ce...

1.75

0.195

0.4261

0.1532

MP

FeAsS

data_[Fe4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7396] _cell_length_b [5.6717] _cell_length_c [5.7626] _ce...

0.737

0.0

0.2625

0.0

MP

Sm6Ge3S14

data_[Sm6Ge3S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [10.1592] _cell_length_b [10.1592] _cell_length_c [5.7632] _cel...

1.239

0.0

0.3553

0.0

MP

TiP2(S4Cl)2

data_[Ti4P8S32Cl8] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1784] _cell_length_b [13.0...

1.811

0.0

0.4335

0.0

MP

SiPH18C6INCl

data_[Si8P8H144C48I8N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0...

2.772

0.096

0.5296

0.09

MP

Li5Mn2Fe5O12

data_[Li10Mn4Fe10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.1616] _cell_length_b [9.05...

0.872

0.055

0.2906

0.0585

MP

K8Tl10Zn

data_[K16Tl20Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/nnc] _cell_length_a [10.4783] _cell_length_b [10.4783] _cell_length_c [14.1736...

0.106

0.0

0.0673

0.0

MP

Co3OF5

data_[Co12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.0161] _cell_length_b [6.7839] _cell_length_c [7.2638] _cell_a...

0.748

0.058

0.2649

0.061

MP

SrVClO3

data_[Sr4V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2458] _cell_length_b [5.334...

2.189

0.0

0.4753

0.0

MP

Fe2SiO4

data_[Fe8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6623] _cell_length_b [6.4535] _cell_length_c [7.6827] _cel...

1.0

0.398

0.3149

0.2539

MP

K2U2Cr2O15F2

data_[K8U8Cr8O60F8] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...

0.716

0.508

0.2579

0.2988

MP

Li3Cu5O4

data_[Li12Cu20O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6534] _cell_length_b [6.6418] _cell_length_c [12.7130]...

1.344

0.085

0.3713

0.082

MP

Sr(H9O5)2

data_[Sr4H72O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [9.0229] _cell_length_b [9.0229] _cell_length_c [11.5248] _c...

5.265

0.002

0.6861

0.0042

MP

K3TiCl6

data_[K12Ti4Cl24] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.7308] _cell_length_b [7.5866] _cell_length_c [12.3541]...

0.062

0.0

0.0446

0.0

MP

Na5SrTaP4

data_[Na20Sr4Ta4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3447] _cell_length_b [16.19...

1.377

0.0

0.3762

0.0

MP

SiO2

data_[Si16O32] 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 [I4_122] _cell_length_a [5.8141] _cell_length_b [5.8141] _cell_length_c [22.6990] _cell_angle_alpha [90.0000] _cel...

4.527

0.175

0.6483

0.1414

MP

Ba2Zn2ClF7

data_[Ba4Zn4Cl2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8313] _cell_length_b [5....

4.354

0.003

0.6387

0.0058

MP

C3N4

data_[C24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1350] _cell_length_b [12.3534] _cell_length_c [7.1376] _cell_angle_alpha [90.0000] _cell_an...

1.181

0.09

0.346

0.0857

MP

Hf2P2O9

data_[Hf8P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.6633] _cell_length_b [8.7219] _cell_length_c [11.8942] _cell...

4.937

0.006

0.67

0.0101

MP

Mg3AsN

data_[Mg3As1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2431] _cell_length_b [4.2431] _cell_length_c [4.2431] _cel...

2.282

0.0

0.4847

0.0

MP

CrInO3

data_[Cr4In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4501] _cell_length_b [7.7299] _cell_length_c [5.2472] _cel...

1.452

0.051

0.387

0.0552

MP

Na2B2S5

data_[Na8B8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6605] _cell_length_b [7.6323] _cell_length_c [8.3516] _cell...

2.59

0.0

0.5137

0.0

MP

Na7Cu7O13

data_[Na7Cu7O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.7600] _cell_length_b [6.8065] _cell_length_c [7.6900] _cell_...

0.36

0.054

0.1643

0.0577

MP

Si5H42(C7N)2

data_[Si20H168C56N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [15.7481] _cell_length_b [13.4...

4.065

0.042

0.6217

0.0474

MP

Ba3MnO5

data_[Ba12Mn4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.3327] _cell_length_b [7.3327] _cell_length_c [12.1043] ...

0.818

0.039

0.2797

0.0447

MP

BSBr

data_[B12S12Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.6395] _cell_length_b [4.8207] _cell_length_c [18.7288] ...

3.683

0.0

0.5976

0.0

MP

BaFeF5

data_[Ba16Fe16F80] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [15.2411] _cell_length_b [15.2411] _cell_length_c [7.7815] _c...

3.311

0.012

0.5718

0.0176

MP

Li3AlF6

data_[Li12Al4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5219] _cell_length_b [7.5219] _cell_length_c [7.5219] _c...

6.506

0.181

0.7396

0.145

MP

K19Ti3Sb29O88

data_[K19Ti3Sb29O88] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [10.3046] _cell_length_b [10.41...

1.547

0.018

0.4

0.0243

MP

AlPO4

data_[Al2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.3360] _cell_length_b [5.3360] _cell_length_c [8.7148] _cell...

5.323

0.019

0.6888

0.0254

MP

Mn3CrO8

data_[Mn6Cr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.7681] _cell_length_b [5.7681] _cell_length_c [8.8997] _c...

0.574

0.056

0.2243

0.0594

MP

KRbCuH12(SeO7)2

data_[K2Rb2Cu2H24Se4O28] 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 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

0.529

0.008

0.2128

0.0128

MP

Nd2ZrSe5

data_[Nd8Zr4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1819] _cell_length_b [8.3974] _cell_length_c [7.7563] _...

0.739

0.0

0.2629

0.0

MP

Li3Ti2(FeO4)2

data_[Li3Ti2Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9392] _cell_length_b [5.9887...

1.038

0.072

0.3217

0.0722

MP

Cs2Mo2O11

data_[Cs4Mo4O22] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9273] _cell_length_b [8.9174] _cell_length_c [9.0883] _cell...

2.414

0.363

0.4975

0.2384

MP

Li2V3CoO8

data_[Li4V6Co2O16] 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 [Cm] _cell_length_a [12.1545] _cell_length_b [4.0024]...

0.871

0.221

0.2904

0.1678

MP

ScI3

data_[Sc2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.8701] _cell_length_b [11.8701] _cell_length_c [3.8153] _cell_angle_alpha [90.0000] _ce...

1.694

0.0

0.4191

0.0

MP

BaAl2(SiO4)2

data_[Ba1Al2Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [P-3m1] _cell_length_a [5.4187] _cell_length_b [5.41...

4.323

0.02

0.6369

0.0264

MP

SrMoO4

data_[Sr4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.4888] _cell_length_b [5.4888] _cell_length_c [12.2217] _...

3.845

0.0

0.6081

0.0

MP

NbV3O10

data_[Nb1V3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [6.7164] _cell_length_b [6.7164] _cell_length_c [4.5115] _cell...

1.516

0.082

0.3958

0.0798

MP

DyBi2BrO4

data_[Dy1Bi2Br1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9150] _cell_length_b [3.9...

1.329

0.0

0.3691

0.0

MP

Na3B5(HO5)2

data_[Na12B20H8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [11.3390] _cell_length_b [6.0...

4.658

0.005

0.6554

0.0088

MP

NdNb3O9

data_[Nd4Nb12O36] 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 [P2_1/c] _cell_length_a [5.4244] _cell_length_b [7.7195] _cell_length_c [16.6662] ...

2.82

0.009

0.5336

0.014

MP

SiSbPt

data_[Si8Sb8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.4019] _cell_length_b [6.4181] _cell_length_c [11.6130] _c...

0.209

0.0

0.1117

0.0

MP

TcCl3

data_[Tc18Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.4797] _cell_length_b [10.4797] _cell_length_c [20.8319] _cell_angle_alpha [90.0000] _c...

0.664

0.0

0.246

0.0

MP

Li2V3TeO8

data_[Li8V12Te4O32] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.0682] _cell_length_b [10.4209...

0.015

0.06

0.0146

0.0626

MP

MoP2H18(C3Cl)2

data_[Mo8P16H144C48Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_32_12] _cell_le...

1.296

0.107

0.3641

0.0978

MP

Cs2GaFeS4

data_[Cs4Ga2Fe2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.5739] _cell_length_b [12.4545...

0.37

0.033

0.1675

0.0392

MP

CoCl6

data_[Co2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0601] _cell_length_b [12.8506] _cell_length_c [43.4117] _cell_angle_alpha [90.0000] _ce...

0.262

0.141

0.1315

0.1204

MP

Li3VP2HO8

data_[Li3V1P2H1O8] 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 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 [5.10...

3.223

0.041

0.5653

0.0465

MP

Zn2TeBr2O3

data_[Zn16Te8Br16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [10.7496] _cell_length_b [1...

3.309

0.0

0.5716

0.0

MP

Ba4Sr2Nd2Co4O15

data_[Ba16Sr8Nd8Co16O60] 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 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length...

1.389

0.0

0.378

0.0

MP

MnNb2O6

data_[Mn4Nb8O24] 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 [Pbcn] _cell_length_a [14.6510] _cell_length_b [5.8968] _cell_length_c [5.1483] _ce...

1.924

0.0

0.4466

0.0

MP

TiFe(PO4)2

data_[Ti2Fe2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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/m] _cell_length_a [4.9889] _cell_length_b [6.03...

1.807

0.027

0.433

0.0335

MP

FeSiO3

data_[Fe18Si18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7538] _cell_length_b [7.5556] _cell_length_c [20.8964] _c...

2.719

0.023

0.5251

0.0295

MP

LiHS

data_[Li4H4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [6.1653] _cell_length_b [3.9430] _cell_length_c [7.8563] _cell...

3.814

0.0

0.6061

0.0

MP

TmTiClO3

data_[Tm4Ti4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8377] _cell_length_b [3.88...

3.067

0.0

0.5535

0.0

MP

NaVO3

data_[Na8V8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3154] _cell_length_b [10.9017] _cell_length_c [6.2287] _cell...

3.202

0.043

0.5638

0.0483

MP

CeAsO3

data_[Ce8As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1574] _cell_length_b [7.8351] _cell_length_c [8.3522] _c...

0.286

0.08

0.1399

0.0783

MP

Tb2Pt2O7

data_[Tb16Pt16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3154] _cell_length_b [10.3154] _cell_length_c [10.3154...

1.358

0.0

0.3734

0.0

MP

Ba2Sb3

data_[Ba16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0367] _cell_length_b [13.6938] _cell_length_c [16.0229] _cell_angle_alpha [90.0000] _...

0.325

0.0

0.1531

0.0

MP

Li4Ni3Sn3(SbO8)2

data_[Li8Ni6Sn6Sb4O32] 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 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.872

0.024

0.2906

0.0305

MP

CsTi8F33

data_[Cs2Ti16F66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [8.9340] _cell_length_b [8.9340] _cell_length_c [19.5866] _c...

4.569

0.0

0.6506

0.0

MP

Ga3NO3

data_[Ga12N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1364] _cell_length_b [8.3832] _cell_length_c [8.4121] _cell_a...

1.159

0.058

0.3424

0.061

MP

Sr2P2O7

data_[Sr8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0277] _cell_length_b [5.4669] _cell_length_c [13.3199] _cell...

5.37

0.0

0.6911

0.0

MP

Fe2C4Cl2O9

data_[Fe16C32Cl16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [14.6275] _cell_length_b [22...

0.025

0.353

0.0219

0.2338

MP

AsXeO2F7

data_[As4Xe4O8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.9473] _cell_length_b [9....

2.194

0.241

0.4758

0.1786

MP

BaH4O3

data_[Ba2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1664] _cell_length_b [6.4279] _cell_length_c [7.1908] _cell_ang...

3.976

0.014

0.6163

0.0199

MP

NbCr3(CuS4)2

data_[Nb2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.4501] _cell_length_b [11...

0.063

0.221

0.0451

0.1678

MP

LiNiPO4

data_[Li16Ni16P16O64] 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 [P2_1/c] _cell_length_a [13.2978] _cell_length_b [...

3.494

0.089

0.5848

0.0849

MP

MgO

data_[Mg1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9380] _cell_length_b [2.9380] _cell_length_c [2.6797] _cell_angle_alpha [90.0000] _cell_an...

3.048

0.337

0.552

0.2265

MP

Co6OF11

data_[Co12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2522] _cell_length_b [6.6555] _cell_length_c [7.4645] _cell_a...

0.002

0.034

0.0029

0.0402

MP

Li2VH2OF5

data_[Li8V4H8O4F20] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9....

2.523

0.063

0.5077

0.0651

MP

CeSe2

data_[Ce8Se16] 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 [I2_12_12_1] _cell_length_a [6.8980] _cell_length_b [7.5427] _cell_length_c [25.7887] _cell_angle_alpha [90.0000]...

0.83

0.535

0.2822

0.3091

MP

PH11(C2Cl)2

data_[P8H88C32Cl16] 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 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.8178] _cell_length_b [13.75...

3.932

0.03

0.6135

0.0364

MP

VI2

data_[V1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1127] _cell_length_b [4.1127] _cell_length_c [7.1424] _cell_angle_alpha [90.0000] _cell_angl...

1.037

0.0

0.3215

0.0

MP

MgB2H4C8(N4O)2

data_[Mg4B8H16C32N32O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

5.33

0.396

0.6892

0.253

MP

Li6Fe5WO12

data_[Li12Fe10W2O24] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.1825] _cell_length_b [9.0522...

1.639

0.08

0.4121

0.0783

MP

Ba(MgP)2

data_[Ba1Mg2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3906] _cell_length_b [4.3906] _cell_length_c [7.6205] _cel...

1.137

0.0

0.3387

0.0

MP

Na2LiNdCl6

data_[Na8Li4Nd4Cl24] 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 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4659] _cell_length_b [...

4.009

0.158

0.6183

0.1311

MP

Al11AgO17

data_[Al44Ag4O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6522] _cell_length_b [9.7978] _cell_length_c [22.7922] _c...

3.021

0.024

0.5499

0.0305

MP

KUHSO7

data_[K8U8H8S8O56] 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 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 [Pbca] _cell_length_a [8.54...

2.122

0.004

0.4683

0.0073

MP

Th(SO4)2

data_[Th8S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.2351] _cell_length_b [13.8274] _cell_length_c [9.6441] _cel...

4.575

0.0

0.651

0.0

MP

In3NO3

data_[In18N6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [6.5302] _cell_length_b [6.5302] _cell_length_c [16.2432] _cel...

0.031

0.04

0.0259

0.0456

MP

Mn3(OF2)2

data_[Mn12O8F16] 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 [C2/m] _cell_length_a [9.1104] _cell_length_b [7.2096] _cell_length_c [7.1432] _cell...

0.115

0.058

0.0716

0.061

MP

Y2GaN3

data_[Y8Ga4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.3820] _cell_length_b [6.3986] _cell_length_c [5.1364] _ce...

1.674

0.172

0.4166

0.1397

MP

LiGaPO5

data_[Li2Ga2P2O10] 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 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 [5.1644] _cell_length_b [5.3703]...

0.071

0.139

0.0495

0.1192