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	Hf2MnRe	data_[Hf4Mn2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8526] _cell_length_b [11.4157] _cell_length_c [16.1294] _...	0.075	4.227	0.0516	0.9106
MP	Ca3Mn4O8	data_[Ca12Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.2757] _cell_length_b [6.0952] _cell_length_c [11.7269] _c...	0.433	0.158	0.1863	0.1311
MP	SeBr2	data_[Se2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.1837] _cell_length_b [8.1837] _cell_length_c [3.6725] _cell_angle_alpha [90.0000] _ce...	0.822	0.167	0.2805	0.1366
MP	VO2	data_[V6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9951] _cell_length_b [5.0193] _cell_length_c [9.1506] _cell_angle_alpha [92.2197] _cell_angle...	0.857	0.102	0.2876	0.0943
MP	Al13Si5H18ClO38	data_[Al52Si20H72Cl4O152] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 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 [F-43m] _cell_len...	4.344	0.027	0.6381	0.0335
MP	Na6V2O7	data_[Na12V4O14] 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 [Pc] _cell_length_a [6.0144] _cell_length_b [8.4464] _cell_length_c [10.6475] _cell_...	1.052	0.076	0.3242	0.0752
MP	LaCuS2	data_[La4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [7.3179] _cell_length_c [6.9460] _ce...	1.235	0.0	0.3546	0.0
MP	Si2H25C10N	data_[Si8H100C40N4] 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 [P2_1/c] _cell_length_a [9.0849] _cell_length_b [13.1...	4.391	0.066	0.6408	0.0675
MP	CeAsO4F	data_[Ce4As4O16F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8272] _cell_length_b [7.1991...	1.495	0.0	0.393	0.0
MP	Rb2LaI5	data_[Rb8La4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.1790] _cell_length_b [10.1451] _cell_length_c [9.5587] _c...	2.799	0.0	0.5319	0.0
MP	K4VP2S9	data_[K16V4P8S36] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [19.5925] _cell_length_b [6.9052...	1.287	0.0	0.3627	0.0
MP	BaCu2SnS4	data_[Ba3Cu6Sn3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.4365] _cell_length_b [6....	0.384	0.0	0.1718	0.0
MP	LiFe(PO3)3	data_[Li4Fe4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1536] _cell_length_b [7.311...	3.91	0.043	0.6122	0.0483
MP	Rb2PbO3	data_[Rb8Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1538] _cell_length_b [11.0853] _cell_length_c [7.5362] _ce...	1.274	0.0	0.3607	0.0
MP	KGeBr3	data_[K2Ge2Br6] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.9797] _cell_length_b [7.8745] _cell_length_c [5.5920] _cell_a...	0.908	0.025	0.2976	0.0315
MP	Li2FeS2	data_[Li4Fe2S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.7707] _cell_length_b [5.7707] _cell_length_c [5.6908] _...	0.235	0.116	0.1216	0.104
MP	NaTiP2O7	data_[Na4Ti4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4797] _cell_length_b [8.03...	0.077	0.059	0.0527	0.0618
MP	LiMnPO4	data_[Li12Mn12P12O48] 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 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 [8.4936] _cell_length_b [7...	2.995	0.06	0.5478	0.0626
MP	MgH2	data_[Mg4H8] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3008] _cell_length_b [3.1133] _cell_length_c [5.9968] _cell_angle_alpha [90.0000] _cell_ang...	1.953	0.082	0.4499	0.0798
MP	CdSnP2	data_[Cd4Sn4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9854] _cell_length_b [5.9854] _cell_length_c [11.7247] _ce...	0.269	0.0	0.134	0.0
MP	Rb2Ti6O13	data_[Rb4Ti12O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1525] _cell_length_b [3.8434] _cell_length_c [9.2388] _c...	2.623	0.0	0.5167	0.0
MP	ErTa3O9	data_[Er4Ta12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4713] _cell_length_b [7.6400] _cell_length_c [12.6108] _c...	2.834	0.038	0.5348	0.0438
MP	CsTb2Cu3Se5	data_[Cs4Tb8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1506] _cell_length_b [1...	1.197	0.0	0.3486	0.0
MP	Na5Cr3F14	data_[Na10Cr6F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4040] _cell_length_b [7.3549] _cell_length_c [12.9073] ...	2.98	0.007	0.5466	0.0115
MP	Ag2Hg(SeO3)2	data_[Ag16Hg8Se16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.0571] _cell_length_b [11...	1.935	0.013	0.4479	0.0188
MP	Na2TeS3	data_[Na8Te4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8593] _cell_length_b [12.3664] _cell_length_c [8.5199] _...	1.783	0.0	0.4301	0.0
MP	BaGaH5	data_[Ba2Ga2H10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.0167] _cell_length_b [8.7479] _cell_length_c [4.6067] _c...	3.129	0.0	0.5582	0.0
MP	Li3MnP2H2O9	data_[Li12Mn4P8H8O36] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a ...	0.897	0.037	0.2955	0.0429
MP	LiTiAsO5	data_[Li4Ti4As4O20] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6534] _cell_length_b [6.66...	3.223	0.0	0.5653	0.0
MP	LuTaO4	data_[Lu2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.0123] _cell_length_b [5.7534] _cell_length_c [5.2519] _cell...	4.322	0.0	0.6368	0.0
MP	BaLiP	data_[Ba1Li1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4335] _cell_length_b [4.4335] _cell_length_c [4.5269] _cel...	0.698	0.033	0.2538	0.0392
MP	Cs3V4Te2ClO14	data_[Cs6V8Te4Cl2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a...	2.297	0.001	0.4862	0.0024
MP	NdHoZr2O7	data_[Nd4Ho4Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5568] _cell_length_b [7.56...	3.044	0.04	0.5517	0.0456
MP	Ba8Mn6Co2ClO22	data_[Ba16Mn12Co4Cl2O44] 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 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_leng...	0.405	0.009	0.1781	0.014
MP	AlP3(HO2)6	data_[Al2P6H12O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.1053] _cell_length_b [4.9697]...	5.713	0.018	0.7067	0.0243
MP	Na3ScF6	data_[Na12Sc4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4306] _cell_length_b [8.4306] _cell_length_c [8.4306] _c...	5.591	0.103	0.7012	0.095
MP	FeOF	data_[Fe12O12F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9.4819] _cell_length_b [3.0842] _cell_length_c [14.0951] _cell...	0.059	0.11	0.0429	0.0999
MP	NaCa9Co(PO4)7	data_[Na6Ca54Co6P42O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...	0.001	0.009	0.0017	0.014
MP	Li3Ti2Co3O10	data_[Li3Ti2Co3O10] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0255] _cell_length_b [5.236...	0.492	0.155	0.2029	0.1293
MP	Tl2TeBr6	data_[Tl4Te2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.6260] _cell_length_b [7.6260] _cell_length_c [11.1947]...	2.163	0.0	0.4726	0.0
MP	Ca10V5Fe15(BiO24)2	data_[Ca10V5Fe15Bi2O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	1.095	0.084	0.3316	0.0813
MP	Y4Zr3O12	data_[Y8Zr6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4346] _cell_length_b [6.4964] _cell_length_c [12.9254] _cell_...	4.133	0.007	0.6258	0.0115
MP	Cs2LiCeCl6	data_[Cs8Li4Ce4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8056] _cell_length_b [...	0.321	0.0	0.1518	0.0
MP	Th2AuF11	data_[Th8Au4F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [11.4836] _cell_length_b [11.4836] _cell_length_c [6.3709] ...	2.327	0.0	0.4891	0.0
MP	Ba4NaAl2B8(ClO6)3	data_[Ba8Na2Al4B16Cl6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...	4.673	0.0	0.6562	0.0
MP	CeSe2	data_[Ce12Se24] 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 [P4_32_12] _cell_length_a [12.6796] _cell_length_b [12.6796] _cell_length_c [14.8091] _cell_angle_alpha [90.0000...	0.991	0.545	0.3132	0.3129
MP	GdSClO4	data_[Gd4S4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5491] _cell_length_b [6.63...	1.916	0.0	0.4457	0.0
MP	Y16Se16F15	data_[Y16Se16F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [10.0228] _cell_length_b [4.1359] _cell_length_c [25.6828] _cel...	0.148	0.191	0.0866	0.1509
MP	AlVRe2	data_[Al2V2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [12.3074] _cell_length_b [12.3074] _cell_length_c [9.2738] _...	0.206	4.246	0.1105	0.9122
MP	Dy2Nb2S7O30	data_[Dy4Nb4S14O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [12.8301] _cell_length_b [1...	0.121	0.01	0.0744	0.0152
MP	Rb5Fe3(SO5)6	data_[Rb20Fe12S24O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8195] _cell_length_b ...	0.01	0.216	0.0106	0.165
MP	CsCO2	data_[Cs8C8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [6.7232] _cell_length_b [11.1906] _cell_length_c [8.7445] _ce...	4.156	0.0	0.6272	0.0
MP	Li5V2OF11	data_[Li10V4O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5877] _cell_length_b [8.9101] _...	1.484	0.05	0.3914	0.0544
MP	Li3Mn(FeO2)4	data_[Li6Mn2Fe8O16] 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/m] _cell_length_a [10.3252] _cell_length_b [6.0...	0.154	0.081	0.0892	0.079
MP	AlBiTeCl4	data_[Al8Bi8Te8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [12.5852] _cell_length_b [12...	2.163	0.0	0.4726	0.0
MP	Ag2Ge2O5	data_[Ag24Ge24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.2298] _cell_length_b [10.2952] _cell_length_c [12.471...	1.04	0.058	0.3221	0.061
MP	Y2MgTl	data_[Y4Mg2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.5545] _cell_length_b [13.2730] _cell_length_c [18.7094] _c...	0.104	2.396	0.0663	0.7151
MP	K2CePCO7	data_[K4Ce2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 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 [...	0.136	0.042	0.0813	0.0474
MP	Na2Si2O5	data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.2251] _cell_length_b [12.1193] _cell_length_c [4.8917] _...	4.457	0.003	0.6445	0.0058
MP	SmIO9	data_[Sm4I4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.0584] _cell_length_b [10.6934] _cell_length_c [11.0901] _c...	0.438	0.623	0.1878	0.3409
MP	Ba3(InN2)2	data_[Ba12In8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2075] _cell_length_b [9.6683] _cell_length_c [6.3998] _c...	0.931	0.288	0.302	0.2029
MP	Na3WNO3	data_[Na6W2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.3935] _cell_length_b [6.3682]...	3.182	0.118	0.5623	0.1053
MP	Na5Tb(WO4)4	data_[Na20Tb4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.7305] _cell_length_b [1...	4.889	0.017	0.6675	0.0232
MP	Li3Fe2F7	data_[Li12Fe8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7040] _cell_length_b [5.1294] _cell_length_c [10.3375] _...	3.582	0.045	0.5908	0.0501
MP	LiVF3	data_[Li18V18F54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0302] _cell_length_b [8.0674] _cell_length_c [21.0428] _cel...	1.355	0.094	0.373	0.0886
MP	AgH36S8Br2(N3O4)3	data_[Ag4H144S32Br8N36O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	3.188	0.07	0.5627	0.0706
MP	Ti3Sb2(PO4)6	data_[Ti9Sb6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R3] _cell_length_a [8.7167] _cell_length_b [8.7167]...	2.156	0.093	0.4719	0.0879
MP	NaAlSiO4	data_[Na24Al24Si24O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_1] _cell_length_a [10.1004] _cell_length_b [...	4.543	0.007	0.6492	0.0115
MP	MnH16C4(Br2N)2	data_[Mn4H64C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	2.74	0.059	0.5269	0.0618
MP	Li3(NiO2)5	data_[Li3Ni5O10] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0024] _cell_length_b [5.0413] _cell_length_c [7.4370] _cell...	0.132	0.07	0.0795	0.0706
MP	SbP2O7	data_[Sb2P4O14] 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] _cell_length_a [5.0577] _cell_length_b [8.5148] _cell_length_c [7.2122] _cell_...	0.018	0.035	0.0168	0.0411
MP	TaO2F	data_[Ta2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [3.9812] _cell_length_b [3.9812] _cell_length_c [7.7735] _ce...	2.05	0.086	0.4606	0.0827
MP	C2S3I	data_[C32S48I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.7605] _cell_length_b [10.2830] _cell_length_c [16.6767] _ce...	1.664	0.11	0.4153	0.0999
MP	Ce(Al10V)2	data_[Ce8Al160V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.5368] _cell_length_b [14.5368] _cell_length_c [14.5368...	0.022	0.0	0.0198	0.0
MP	K6Pd3(BrCl2)4	data_[K12Pd6Br8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2735] _cell_length_b [31....	1.286	0.002	0.3626	0.0042
MP	TePb2S	data_[Te1Pb2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4745] _cell_length_b [4.4745] _cell_length_c [6.3509] _ce...	0.132	0.083	0.0795	0.0805
MP	LiCr2(PO3)5	data_[Li2Cr4P10O30] 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 [Pc] _cell_length_a [5.4315] _cell_length_b [8.7874]...	2.679	0.049	0.5216	0.0535
MP	Li2Mn2OF6	data_[Li8Mn8O4F24] 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 [Cc] _cell_length_a [6.5747] _cell_length_b [8.1572] ...	1.346	0.062	0.3716	0.0643
MP	Li3MnCo3O8	data_[Li12Mn4Co12O32] 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 [10.3342] _cell_length_b [5.7...	0.31	0.106	0.1481	0.0971
MP	Tb2SiSeO4	data_[Tb8Si4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.0887] _cell_length_b [7.01...	2.584	0.0	0.5132	0.0
MP	BaSr3Ti4O12	data_[Ba1Sr3Ti4O12] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9684] _cell_length_b [3....	1.743	0.004	0.4252	0.0073
MP	LiNiCO4	data_[Li4Ni4C4O16] 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 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 [3.1069] _cell_length_b [9.35...	0.574	0.068	0.2243	0.069
MP	Sr2Sn(HO)8	data_[Sr4Sn2H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8645] _cell_length_b [10....	3.708	0.046	0.5992	0.0509
MP	LuZr3F15	data_[Lu4Zr12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1415] _cell_length_b [8.1472] _cell_length_c [16.2858] _ce...	5.538	0.0	0.6988	0.0
MP	CaC2	data_[Ca4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.0807] _cell_length_b [6.0807] _cell_length_c [6.0807] _cell_angle_alpha [90.0000] _cell_an...	1.76	0.764	0.4273	0.3871
MP	Na12DyY3H48(CO5)12	data_[Na12Dy1Y3H48C12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 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...	4.482	0.016	0.6459	0.0221
MP	Li3FeO4	data_[Li24Fe8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.2379] _cell_length_b [8.2379] _cell_length_c [8.2379] _c...	0.332	0.016	0.1554	0.0221
MP	Hg2Mo5O16	data_[Hg4Mo10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.4043] _cell_length_b [5.6402] _cell_length_c [14.5730] _c...	2.369	0.02	0.4932	0.0264
MP	HfHg4(AsCl3)2	data_[Hf8Hg32As16Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [13.7205] _cell_length_b ...	1.381	0.0	0.3768	0.0
MP	Li4Mn3Cr3(SbO8)2	data_[Li8Mn6Cr6Sb4O32] 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 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.529	0.067	0.2128	0.0682
MP	Cs2UMoO7	data_[Cs24U12Mo12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.2463] _cell_length_b [...	1.936	0.0	0.448	0.0
MP	Ca10Mg7Al6Si17O60	data_[Ca10Mg7Al6Si17O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [P1] _cell_length...	4.344	0.017	0.6381	0.0232
MP	LiFeSiO4	data_[Li18Fe18Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [12.7530] _cell_length_b [1...	0.94	0.06	0.3038	0.0626
MP	CoO	data_[Co40O40] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.4025] _cell_length_b [10.2615] _cell_length_c [10.3565] _cell_angle_alpha [88.7971] _cell_a...	0.252	0.409	0.1279	0.2586
MP	CaSnS3	data_[Ca2Sn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.1334] _cell_length_b [9.3685] _cell_length_c [6.5090] _cell...	0.371	0.109	0.1678	0.0992
MP	Er2C(NO)2	data_[Er2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6911] _cell_length_b [3.6911] ...	4.01	0.0	0.6184	0.0
MP	TiSO5	data_[Ti4S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2026] _cell_length_b [5.3086] _cell_length_c [6.6538] _cell...	2.105	0.006	0.4665	0.0101
MP	La3ScO6	data_[La12Sc4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4886] _cell_length_b [11.9213] _cell_length_c [5.8525] ...	3.904	0.048	0.6118	0.0526
MP	Cs5Te3H4NCl18	data_[Cs5Te3H4N1Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a...	2.657	0.0	0.5197	0.0
MP	N2	data_[N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.0619] _cell_length_b [4.0619] _cell_length_c [5.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angl...	6.739	0.002	0.7486	0.0042

MP

Hf2MnRe

data_[Hf4Mn2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8526] _cell_length_b [11.4157] _cell_length_c [16.1294] _...

0.075

4.227

0.0516

0.9106

MP

Ca3Mn4O8

data_[Ca12Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.2757] _cell_length_b [6.0952] _cell_length_c [11.7269] _c...

0.433

0.158

0.1863

0.1311

MP

SeBr2

data_[Se2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.1837] _cell_length_b [8.1837] _cell_length_c [3.6725] _cell_angle_alpha [90.0000] _ce...

0.822

0.167

0.2805

0.1366

MP

VO2

data_[V6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9951] _cell_length_b [5.0193] _cell_length_c [9.1506] _cell_angle_alpha [92.2197] _cell_angle...

0.857

0.102

0.2876

0.0943

MP

Al13Si5H18ClO38

data_[Al52Si20H72Cl4O152] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 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 [F-43m] _cell_len...

4.344

0.027

0.6381

0.0335

MP

Na6V2O7

data_[Na12V4O14] 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 [Pc] _cell_length_a [6.0144] _cell_length_b [8.4464] _cell_length_c [10.6475] _cell_...

1.052

0.076

0.3242

0.0752

MP

LaCuS2

data_[La4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [7.3179] _cell_length_c [6.9460] _ce...

1.235

0.0

0.3546

0.0

MP

Si2H25C10N

data_[Si8H100C40N4] 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 [P2_1/c] _cell_length_a [9.0849] _cell_length_b [13.1...

4.391

0.066

0.6408

0.0675

MP

CeAsO4F

data_[Ce4As4O16F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8272] _cell_length_b [7.1991...

1.495

0.0

0.393

0.0

MP

Rb2LaI5

data_[Rb8La4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.1790] _cell_length_b [10.1451] _cell_length_c [9.5587] _c...

2.799

0.0

0.5319

0.0

MP

K4VP2S9

data_[K16V4P8S36] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [19.5925] _cell_length_b [6.9052...

1.287

0.0

0.3627

0.0

MP

BaCu2SnS4

data_[Ba3Cu6Sn3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.4365] _cell_length_b [6....

0.384

0.0

0.1718

0.0

MP

LiFe(PO3)3

data_[Li4Fe4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1536] _cell_length_b [7.311...

3.91

0.043

0.6122

0.0483

MP

Rb2PbO3

data_[Rb8Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1538] _cell_length_b [11.0853] _cell_length_c [7.5362] _ce...

1.274

0.0

0.3607

0.0

MP

KGeBr3

data_[K2Ge2Br6] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.9797] _cell_length_b [7.8745] _cell_length_c [5.5920] _cell_a...

0.908

0.025

0.2976

0.0315

MP

Li2FeS2

data_[Li4Fe2S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.7707] _cell_length_b [5.7707] _cell_length_c [5.6908] _...

0.235

0.116

0.1216

0.104

MP

NaTiP2O7

data_[Na4Ti4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4797] _cell_length_b [8.03...

0.077

0.059

0.0527

0.0618

MP

LiMnPO4

data_[Li12Mn12P12O48] 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 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 [8.4936] _cell_length_b [7...

2.995

0.06

0.5478

0.0626

MP

MgH2

data_[Mg4H8] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3008] _cell_length_b [3.1133] _cell_length_c [5.9968] _cell_angle_alpha [90.0000] _cell_ang...

1.953

0.082

0.4499

0.0798

MP

CdSnP2

data_[Cd4Sn4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9854] _cell_length_b [5.9854] _cell_length_c [11.7247] _ce...

0.269

0.0

0.134

0.0

MP

Rb2Ti6O13

data_[Rb4Ti12O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1525] _cell_length_b [3.8434] _cell_length_c [9.2388] _c...

2.623

0.0

0.5167

0.0

MP

ErTa3O9

data_[Er4Ta12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4713] _cell_length_b [7.6400] _cell_length_c [12.6108] _c...

2.834

0.038

0.5348

0.0438

MP

CsTb2Cu3Se5

data_[Cs4Tb8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1506] _cell_length_b [1...

1.197

0.0

0.3486

0.0

MP

Na5Cr3F14

data_[Na10Cr6F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4040] _cell_length_b [7.3549] _cell_length_c [12.9073] ...

2.98

0.007

0.5466

0.0115

MP

Ag2Hg(SeO3)2

data_[Ag16Hg8Se16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.0571] _cell_length_b [11...

1.935

0.013

0.4479

0.0188

MP

Na2TeS3

data_[Na8Te4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8593] _cell_length_b [12.3664] _cell_length_c [8.5199] _...

1.783

0.0

0.4301

0.0

MP

BaGaH5

data_[Ba2Ga2H10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.0167] _cell_length_b [8.7479] _cell_length_c [4.6067] _c...

3.129

0.0

0.5582

0.0

MP

Li3MnP2H2O9

data_[Li12Mn4P8H8O36] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a ...

0.897

0.037

0.2955

0.0429

MP

LiTiAsO5

data_[Li4Ti4As4O20] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6534] _cell_length_b [6.66...

3.223

0.0

0.5653

0.0

MP

LuTaO4

data_[Lu2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.0123] _cell_length_b [5.7534] _cell_length_c [5.2519] _cell...

4.322

0.0

0.6368

0.0

MP

BaLiP

data_[Ba1Li1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4335] _cell_length_b [4.4335] _cell_length_c [4.5269] _cel...

0.698

0.033

0.2538

0.0392

MP

Cs3V4Te2ClO14

data_[Cs6V8Te4Cl2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a...

2.297

0.001

0.4862

0.0024

MP

NdHoZr2O7

data_[Nd4Ho4Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5568] _cell_length_b [7.56...

3.044

0.04

0.5517

0.0456

MP

Ba8Mn6Co2ClO22

data_[Ba16Mn12Co4Cl2O44] 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 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_leng...

0.405

0.009

0.1781

0.014

MP

AlP3(HO2)6

data_[Al2P6H12O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.1053] _cell_length_b [4.9697]...

5.713

0.018

0.7067

0.0243

MP

Na3ScF6

data_[Na12Sc4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4306] _cell_length_b [8.4306] _cell_length_c [8.4306] _c...

5.591

0.103

0.7012

0.095

MP

FeOF

data_[Fe12O12F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9.4819] _cell_length_b [3.0842] _cell_length_c [14.0951] _cell...

0.059

0.11

0.0429

0.0999

MP

NaCa9Co(PO4)7

data_[Na6Ca54Co6P42O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...

0.001

0.009

0.0017

0.014

MP

Li3Ti2Co3O10

data_[Li3Ti2Co3O10] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0255] _cell_length_b [5.236...

0.492

0.155

0.2029

0.1293

MP

Tl2TeBr6

data_[Tl4Te2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.6260] _cell_length_b [7.6260] _cell_length_c [11.1947]...

2.163

0.0

0.4726

0.0

MP

Ca10V5Fe15(BiO24)2

data_[Ca10V5Fe15Bi2O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

1.095

0.084

0.3316

0.0813

MP

Y4Zr3O12

data_[Y8Zr6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4346] _cell_length_b [6.4964] _cell_length_c [12.9254] _cell_...

4.133

0.007

0.6258

0.0115

MP

Cs2LiCeCl6

data_[Cs8Li4Ce4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8056] _cell_length_b [...

0.321

0.0

0.1518

0.0

MP

Th2AuF11

data_[Th8Au4F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [11.4836] _cell_length_b [11.4836] _cell_length_c [6.3709] ...

2.327

0.0

0.4891

0.0

MP

Ba4NaAl2B8(ClO6)3

data_[Ba8Na2Al4B16Cl6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gro...

4.673

0.0

0.6562

0.0

MP

CeSe2

data_[Ce12Se24] 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 [P4_32_12] _cell_length_a [12.6796] _cell_length_b [12.6796] _cell_length_c [14.8091] _cell_angle_alpha [90.0000...

0.991

0.545

0.3132

0.3129

MP

GdSClO4

data_[Gd4S4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5491] _cell_length_b [6.63...

1.916

0.0

0.4457

0.0

MP

Y16Se16F15

data_[Y16Se16F15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [10.0228] _cell_length_b [4.1359] _cell_length_c [25.6828] _cel...

0.148

0.191

0.0866

0.1509

MP

AlVRe2

data_[Al2V2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [12.3074] _cell_length_b [12.3074] _cell_length_c [9.2738] _...

0.206

4.246

0.1105

0.9122

MP

Dy2Nb2S7O30

data_[Dy4Nb4S14O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [12.8301] _cell_length_b [1...

0.121

0.01

0.0744

0.0152

MP

Rb5Fe3(SO5)6

data_[Rb20Fe12S24O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8195] _cell_length_b ...

0.01

0.216

0.0106

0.165

MP

CsCO2

data_[Cs8C8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [6.7232] _cell_length_b [11.1906] _cell_length_c [8.7445] _ce...

4.156

0.0

0.6272

0.0

MP

Li5V2OF11

data_[Li10V4O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5877] _cell_length_b [8.9101] _...

1.484

0.05

0.3914

0.0544

MP

Li3Mn(FeO2)4

data_[Li6Mn2Fe8O16] 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/m] _cell_length_a [10.3252] _cell_length_b [6.0...

0.154

0.081

0.0892

0.079

MP

AlBiTeCl4

data_[Al8Bi8Te8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [12.5852] _cell_length_b [12...

2.163

0.0

0.4726

0.0

MP

Ag2Ge2O5

data_[Ag24Ge24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.2298] _cell_length_b [10.2952] _cell_length_c [12.471...

1.04

0.058

0.3221

0.061

MP

Y2MgTl

data_[Y4Mg2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.5545] _cell_length_b [13.2730] _cell_length_c [18.7094] _c...

0.104

2.396

0.0663

0.7151

MP

K2CePCO7

data_[K4Ce2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 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 [...

0.136

0.042

0.0813

0.0474

MP

Na2Si2O5

data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.2251] _cell_length_b [12.1193] _cell_length_c [4.8917] _...

4.457

0.003

0.6445

0.0058

MP

SmIO9

data_[Sm4I4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.0584] _cell_length_b [10.6934] _cell_length_c [11.0901] _c...

0.438

0.623

0.1878

0.3409

MP

Ba3(InN2)2

data_[Ba12In8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2075] _cell_length_b [9.6683] _cell_length_c [6.3998] _c...

0.931

0.288

0.302

0.2029

MP

Na3WNO3

data_[Na6W2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.3935] _cell_length_b [6.3682]...

3.182

0.118

0.5623

0.1053

MP

Na5Tb(WO4)4

data_[Na20Tb4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.7305] _cell_length_b [1...

4.889

0.017

0.6675

0.0232

MP

Li3Fe2F7

data_[Li12Fe8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7040] _cell_length_b [5.1294] _cell_length_c [10.3375] _...

3.582

0.045

0.5908

0.0501

MP

LiVF3

data_[Li18V18F54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0302] _cell_length_b [8.0674] _cell_length_c [21.0428] _cel...

1.355

0.094

0.373

0.0886

MP

AgH36S8Br2(N3O4)3

data_[Ag4H144S32Br8N36O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

3.188

0.07

0.5627

0.0706

MP

Ti3Sb2(PO4)6

data_[Ti9Sb6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R3] _cell_length_a [8.7167] _cell_length_b [8.7167]...

2.156

0.093

0.4719

0.0879

MP

NaAlSiO4

data_[Na24Al24Si24O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_1] _cell_length_a [10.1004] _cell_length_b [...

4.543

0.007

0.6492

0.0115

MP

MnH16C4(Br2N)2

data_[Mn4H64C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

2.74

0.059

0.5269

0.0618

MP

Li3(NiO2)5

data_[Li3Ni5O10] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0024] _cell_length_b [5.0413] _cell_length_c [7.4370] _cell...

0.132

0.07

0.0795

0.0706

MP

SbP2O7

data_[Sb2P4O14] 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] _cell_length_a [5.0577] _cell_length_b [8.5148] _cell_length_c [7.2122] _cell_...

0.018

0.035

0.0168

0.0411

MP

TaO2F

data_[Ta2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [3.9812] _cell_length_b [3.9812] _cell_length_c [7.7735] _ce...

2.05

0.086

0.4606

0.0827

MP

C2S3I

data_[C32S48I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.7605] _cell_length_b [10.2830] _cell_length_c [16.6767] _ce...

1.664

0.11

0.4153

0.0999

MP

Ce(Al10V)2

data_[Ce8Al160V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.5368] _cell_length_b [14.5368] _cell_length_c [14.5368...

0.022

0.0

0.0198

0.0

MP

K6Pd3(BrCl2)4

data_[K12Pd6Br8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2735] _cell_length_b [31....

1.286

0.002

0.3626

0.0042

MP

TePb2S

data_[Te1Pb2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4745] _cell_length_b [4.4745] _cell_length_c [6.3509] _ce...

0.132

0.083

0.0795

0.0805

MP

LiCr2(PO3)5

data_[Li2Cr4P10O30] 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 [Pc] _cell_length_a [5.4315] _cell_length_b [8.7874]...

2.679

0.049

0.5216

0.0535

MP

Li2Mn2OF6

data_[Li8Mn8O4F24] 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 [Cc] _cell_length_a [6.5747] _cell_length_b [8.1572] ...

1.346

0.062

0.3716

0.0643

MP

Li3MnCo3O8

data_[Li12Mn4Co12O32] 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 [10.3342] _cell_length_b [5.7...

0.31

0.106

0.1481

0.0971

MP

Tb2SiSeO4

data_[Tb8Si4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.0887] _cell_length_b [7.01...

2.584

0.0

0.5132

0.0

MP

BaSr3Ti4O12

data_[Ba1Sr3Ti4O12] 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 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9684] _cell_length_b [3....

1.743

0.004

0.4252

0.0073

MP

LiNiCO4

data_[Li4Ni4C4O16] 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 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 [3.1069] _cell_length_b [9.35...

0.574

0.068

0.2243

0.069

MP

Sr2Sn(HO)8

data_[Sr4Sn2H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8645] _cell_length_b [10....

3.708

0.046

0.5992

0.0509

MP

LuZr3F15

data_[Lu4Zr12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1415] _cell_length_b [8.1472] _cell_length_c [16.2858] _ce...

5.538

0.0

0.6988

0.0

MP

CaC2

data_[Ca4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.0807] _cell_length_b [6.0807] _cell_length_c [6.0807] _cell_angle_alpha [90.0000] _cell_an...

1.76

0.764

0.4273

0.3871

MP

Na12DyY3H48(CO5)12

data_[Na12Dy1Y3H48C12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 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...

4.482

0.016

0.6459

0.0221

MP

Li3FeO4

data_[Li24Fe8O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.2379] _cell_length_b [8.2379] _cell_length_c [8.2379] _c...

0.332

0.016

0.1554

0.0221

MP

Hg2Mo5O16

data_[Hg4Mo10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.4043] _cell_length_b [5.6402] _cell_length_c [14.5730] _c...

2.369

0.02

0.4932

0.0264

MP

HfHg4(AsCl3)2

data_[Hf8Hg32As16Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [13.7205] _cell_length_b ...

1.381

0.0

0.3768

0.0

MP

Li4Mn3Cr3(SbO8)2

data_[Li8Mn6Cr6Sb4O32] 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 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.529

0.067

0.2128

0.0682

MP

Cs2UMoO7

data_[Cs24U12Mo12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [12.2463] _cell_length_b [...

1.936

0.0

0.448

0.0

MP

Ca10Mg7Al6Si17O60

data_[Ca10Mg7Al6Si17O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [P1] _cell_length...

4.344

0.017

0.6381

0.0232

MP

LiFeSiO4

data_[Li18Fe18Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [12.7530] _cell_length_b [1...

0.94

0.06

0.3038

0.0626

MP

CoO

data_[Co40O40] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.4025] _cell_length_b [10.2615] _cell_length_c [10.3565] _cell_angle_alpha [88.7971] _cell_a...

0.252

0.409

0.1279

0.2586

MP

CaSnS3

data_[Ca2Sn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.1334] _cell_length_b [9.3685] _cell_length_c [6.5090] _cell...

0.371

0.109

0.1678

0.0992

MP

Er2C(NO)2

data_[Er2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6911] _cell_length_b [3.6911] ...

4.01

0.0

0.6184

0.0

MP

TiSO5

data_[Ti4S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2026] _cell_length_b [5.3086] _cell_length_c [6.6538] _cell...

2.105

0.006

0.4665

0.0101

MP

La3ScO6

data_[La12Sc4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.4886] _cell_length_b [11.9213] _cell_length_c [5.8525] ...

3.904

0.048

0.6118

0.0526

MP

Cs5Te3H4NCl18

data_[Cs5Te3H4N1Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a...

2.657

0.0

0.5197

0.0

MP

N2

data_[N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.0619] _cell_length_b [4.0619] _cell_length_c [5.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angl...

6.739

0.002

0.7486

0.0042