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	CdH8C4(NCl)2	data_[Cd4H32C16N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...	0.283	0.332	0.1389	0.2241
MP	SrMn2O6	data_[Sr1Mn2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.0074] _cell_length_b [5.0074] _cell_length_c [5.4343] _cel...	0.472	0.204	0.1974	0.1583
MP	La3AlCdS7	data_[La6Al2Cd2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3644] _cell_length_b [10....	2.192	0.027	0.4756	0.0335
MP	Tb3CuGeS7	data_[Tb6Cu2Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9097] _cell_length_b [9.90...	1.807	0.0	0.433	0.0
MP	Ba2YCl7	data_[Ba8Y4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.1717] _cell_length_b [13.8796] _cell_length_c [12.4863] _c...	4.712	0.039	0.6583	0.0447
MP	Os3C10SO10	data_[Os6C20S2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9873] _cell_length_b [9.6583] ...	2.824	0.185	0.5339	0.1474
MP	CaNdGaO4	data_[Ca4Nd4Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.4156] _cell_length_b [12...	3.858	0.073	0.6089	0.0729
MP	SiC	data_[Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0940] _cell_length_b [3.0940] _cell_length_c [10.1278] _cell_angle_alpha [90.0000] _cell_...	2.223	0.0	0.4788	0.0
MP	KP4N7	data_[K4P16N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9516] _cell_length_b [12.3438] _cell_length_c [4.7048] _cell_...	3.962	0.0	0.6154	0.0
MP	Sr3Fe2Br2O5	data_[Sr6Fe4Br4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0102] _cell_length_b [4....	0.989	0.027	0.3129	0.0335
MP	K2FeP2O7	data_[K4Fe2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [8.6435] _cell_length_b [8.643...	4.161	0.07	0.6275	0.0706
MP	Ba6Mn4Si12Cl3O34	data_[Ba6Mn4Si12Cl3O34] 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 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_...	0.01	0.019	0.0106	0.0254
MP	Cs3Sm7Se12	data_[Cs6Sm14Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.2707] _cell_length_b [13.1774] _cell_length_c [26.821...	1.474	0.0	0.39	0.0
MP	ZnC4(N2O)4	data_[Zn4C16N32O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [I-42d] _cell_length_a [9.9573] _cell_length_b [9.957...	0.934	0.352	0.3026	0.2334
MP	Na3CdPCO7	data_[Na6Cd2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 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...	3.196	0.0	0.5633	0.0
MP	Cs(BCl)6	data_[Cs12B72Cl72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.7445] _cell_length_b [9.7445] _cell_length_c [46.3478] _c...	3.27	0.0	0.5688	0.0
MP	KCd(BH4)3	data_[K32Cd32B96H384] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [18.1347] _cell_length_b [18....	3.841	0.011	0.6078	0.0164
MP	SiO2	data_[Si12O24] 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 [P-31m] _cell_length_a [11.7412] _cell_length_b [11.7412] _cell_length_c [4.4471] _cell_angle_alpha [90.0000] _cel...	5.413	0.15	0.6931	0.1261
MP	BS4(NF)4	data_[B4S16N16F16] 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 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8109] _cell_length_b [12.039...	0.421	0.194	0.1828	0.1526
MP	Mn2Bi3Sb3O14	data_[Mn6Bi9Sb9O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5564] _cell_length_b [7.55...	1.742	0.0	0.4251	0.0
MP	LiMn2F7	data_[Li4Mn8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2621] _cell_length_b [7.5976] _cell_length_c [9.7965] _c...	1.592	0.076	0.406	0.0752
MP	RbHO	data_[Rb4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2408] _cell_length_b [11.5428] _cell_length_c [4.1934] _cel...	3.334	0.0	0.5735	0.0
MP	Rb2CoO3	data_[Rb16Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.9452] _cell_length_b [12.0559] _cell_length_c [13.3454] _...	0.522	0.057	0.2109	0.0602
MP	Dy2WO6	data_[Dy8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.7079] _cell_length_b [5.3995] _cell_length_c [11.4858] _cell...	3.654	0.0	0.5956	0.0
MP	CsSm(NbBr3)6	data_[Cs2Sm2Nb12Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.0531] _cell_length_b ...	0.985	0.0	0.3121	0.0
MP	HoHSO5	data_[Ho8H8S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0193] _cell_length_b [11.015...	5.795	0.008	0.7103	0.0128
MP	PAuCl8	data_[P8Au8Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [13.0804] _cell_length_b [16.0780] _cell_length_c [12.1568] _...	1.333	0.0	0.3697	0.0
MP	Rb3P	data_[Rb12P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4423] _cell_length_b [8.4423] _cell_length_c [8.4423] _cell_angle_alpha [90.0000] _cell_a...	0.422	0.119	0.1831	0.106
MP	Li5Fe5(CuO6)2	data_[Li10Fe10Cu4O24] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.3900] _cell_length_b [8.76...	0.286	0.05	0.1399	0.0544
MP	H9C4NO4	data_[H36C16N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_name_H-M [P2_1/c] _cell_length_a [5.6445] _cell_length_b [10.219...	3.237	0.144	0.5664	0.1224
MP	K4CdAs2	data_[K12Cd3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8479] _cell_length_b [5.8479] _cell_length_c [28.1558] _ce...	0.609	0.0	0.233	0.0
MP	Li4V3FeO8	data_[Li12V9Fe3O24] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9917] _cell_length_b [5.991...	1.514	0.038	0.3956	0.0438
MP	Mo3As2O15	data_[Mo12As8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.0465] _cell_length_b [7.7865] _cell_length_c [13.1315] _ce...	1.122	0.097	0.3362	0.0907
MP	RbLa2TaTi2O10	data_[Rb2La4Ta2Ti4O20] 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 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	2.47	0.028	0.5028	0.0345
MP	H18SO12	data_[H72S4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [10.5225] _cell_length_b [10.5207] _cell_length_c [11.9966] _cell_...	5.413	0.0	0.6931	0.0
MP	C3N2	data_[C12N8] 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 [P-43m] _cell_length_a [5.0854] _cell_length_b [5.0854] _cell_length_c [5.0854] _cell_angle_alpha [90.0000] _cell_ang...	3.746	0.265	0.6017	0.1912
MP	EuBr2	data_[Eu10Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [11.6205] _cell_length_b [11.6205] _cell_length_c [7.2013] _cell_angle_alpha [90.0000] _ce...	1.046	0.0	0.3231	0.0
MP	Mg(IO3)2	data_[Mg4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7202] _cell_length_b [11.0557] _cell_length_c [8.3720] _ce...	3.601	0.048	0.5921	0.0526
MP	Cs2HgCl4	data_[Cs8Hg4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.8737] _cell_length_b [10.0388] _cell_length_c [13....	3.054	0.002	0.5525	0.0042
MP	SbIrC2(OF3)2	data_[Sb8Ir8C16O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_...	2.521	0.088	0.5075	0.0842
MP	Rb3P4H9O16	data_[Rb12P16H36O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.7126] _cell_length_b [7.6858...	5.448	0.0	0.6947	0.0
MP	MoS2N2Cl5	data_[Mo2S4N4Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3477] _cell_length_b [7.6834]...	0.54	0.139	0.2156	0.1192
MP	ZrVF6	data_[Zr4V4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2996] _cell_length_b [8.2996] _cell_length_c [8.2996] _cell...	2.407	0.002	0.4968	0.0042
MP	Co3(OF2)2	data_[Co6O4F8] 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 [P2_1/c] _cell_length_a [4.6249] _cell_length_b [4.6360] _cell_length_c [10.3991] _cel...	1.159	0.047	0.3424	0.0518
MP	YSiNO2	data_[Y18Si18N18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_122] _cell_length_a [7.0885] _cell_length_b [7.0...	4.216	0.005	0.6307	0.0088
MP	K15Cr7N19	data_[K30Cr14N38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7331] _cell_length_b [12.0470] _cell_length_c [18.5903] _ce...	0.709	0.0	0.2563	0.0
MP	Li7Mo4P9O32	data_[Li14Mo8P18O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [14.1315] _cell_length_b [...	3.286	0.043	0.57	0.0483
MP	Cd(AsO3)2	data_[Cd1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9285] _cell_length_b [4.9285] _cell_length_c [4.9853] _cel...	1.935	0.0	0.4479	0.0
MP	CrH8C4(S2N3)2	data_[Cr1H8C4S4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.11...	0.446	0.087	0.1901	0.0835
MP	H22C10O3	data_[H352C160O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Fdd2] _cell_length_a [18.6485] _cell_length_b [23.1756] _cell_length_c [11.1974] _...	5.196	0.076	0.6828	0.0752
MP	LaB2ClO4	data_[La2B4Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2668] _cell_length_b [6.6696] ...	4.154	0.0	0.6271	0.0
MP	NdAl6Si30(N15O)3	data_[Nd1Al6Si30N45O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a ...	2.962	0.067	0.5452	0.0682
MP	Cu3SO8	data_[Cu12S4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9947] _cell_length_b [5.9087] _cell_length_c [12.6654] _cel...	0.042	0.039	0.0329	0.0447
MP	NaCrP2O7	data_[Na4Cr4P8O28] 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 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 [7.3671] _cell_length_b [7.98...	2.788	0.0	0.5309	0.0
MP	Li5Mn2Co(NiO5)2	data_[Li5Mn2Co1Ni2O10] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	1.04	0.038	0.3221	0.0438
MP	TiS4(NCl)5	data_[Ti4S16N20Cl20] 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 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9932] _cell_length_b [16...	1.485	0.298	0.3916	0.2078
MP	CaPHO4	data_[Ca4P4H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P1] _cell_length_a [6.7205] _cell_length_b [6.9810] _c...	5.432	0.0	0.6939	0.0
MP	LiNb10O18	data_[Li2Nb20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9363] _cell_length_b [9.4581] _cell_length_c [10.4220] ...	0.054	0.018	0.04	0.0243
MP	CaZrNbFeO7	data_[Ca8Zr8Nb8Fe8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a...	2.47	0.023	0.5028	0.0295
MP	Na5P3O10	data_[Na20P12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3123] _cell_length_b [5.2917] _cell_length_c [11.3420] _c...	4.535	0.0	0.6488	0.0
MP	Rb2MnV2(ClO3)2	data_[Rb4Mn2V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 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 [P1] _cell_length_a [...	1.291	0.268	0.3633	0.1928
MP	Rb3AsSe16	data_[Rb24As8Se128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a [17.1128] _cell_length_b [17.1128] _cell_length_c [17.112...	0.93	0.128	0.3019	0.112
MP	Li4Si2NiO7	data_[Li4Si2Ni1O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5115] _cell_length_b [5.3032]...	3.415	0.032	0.5792	0.0383
MP	Na5SnP3	data_[Na20Sn4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3507] _cell_length_b [7.4930] _cell_length_c [15.7437] ...	1.367	0.0	0.3747	0.0
MP	TeO2	data_[Te4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.8934] _cell_length_b [5.0438] _cell_length_c [7.6486] _cell_angle_alpha [90.0000] _ce...	2.978	0.001	0.5465	0.0024
MP	Fe3O4	data_[Fe3O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1427] _cell_length_b [3.0588] _cell_length_c [5.2256] _cell_angle_alpha [90.0000] _cell_ang...	1.069	0.122	0.3271	0.108
MP	Ho2TeO2	data_[Ho2Te1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8947] _cell_length_b [3.8947] _cell_length_c [7.2066] _cel...	0.584	0.079	0.2268	0.0775
MP	K2NaZn2H5(C2O7)2	data_[K4Na2Zn4H10C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	4.095	0.0	0.6235	0.0
MP	Rb3PO4	data_[Rb12P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8828] _cell_length_b [8.5757] _cell_length_c [6.2660] _cel...	3.665	0.0	0.5964	0.0
MP	K3HRhC5N5O	data_[K6H2Rh2C10N10O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...	3.836	0.101	0.6075	0.0936
MP	Li2FeP2O7	data_[Li8Fe4P8O28] 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 [P1] _cell_length_a [6.5850] _cell_length_b [9.3107] ...	2.915	0.03	0.5414	0.0364
MP	La2Sc2O5	data_[La8Sc8O20] 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 [Ima2] _cell_length_a [16.1435] _cell_length_b [5.8031] _cell_length_c [5.7505] _ce...	0.051	0.091	0.0383	0.0864
MP	Al2VCl8	data_[Al8V4Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.7559] _cell_length_b [8.1518] _cell_length_c [11.6981] _c...	0.842	0.0	0.2846	0.0
MP	Rb2NdAuCl6	data_[Rb8Nd4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9619] _cell_length_b [...	2.241	0.137	0.4806	0.1179
MP	MgO	data_[Mg16O16] 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 [Ibam] _cell_length_a [6.1989] _cell_length_b [14.5496] _cell_length_c [4.2162] _cell_angle_alpha [90.0000] _cell_...	3.061	0.106	0.553	0.0971
MP	As2Cl3OF5	data_[As8Cl12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 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 [6.2143] _cell_length_b [19....	3.344	0.0	0.5742	0.0
MP	TbSmO3	data_[Tb4Sm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0781] _cell_length_b [8.5078] _cell_length_c [5.8291] _cel...	4.748	0.083	0.6602	0.0805
MP	VCuHPbO5	data_[V4Cu4H4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...	0.126	0.012	0.0767	0.0176
MP	LiVF3	data_[Li4V4F12] 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 [Pnna] _cell_length_a [5.3724] _cell_length_b [5.0112] _cell_length_c [8.9088] _cell_...	2.716	0.028	0.5248	0.0345
MP	LaTeCl	data_[La4Te4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0057] _cell_length_b [4.5333] _cell_length_c [9.4547] _ce...	0.882	0.0	0.2926	0.0
MP	TaCr3(CuS4)2	data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [P2_1/m] _cell_length_a [5.7064] _cell_length_b [7....	0.129	0.075	0.0781	0.0745
MP	LiFeO2	data_[Li1Fe1O2] 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 [P4/mmm] _cell_length_a [3.0249] _cell_length_b [3.0249] _cell_length_c [3.9468] _ce...	0.103	0.12	0.0659	0.1067
MP	Y2(SO4)3	data_[Y8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.0090] _cell_length_b [9.3181] _cell_length_c [9.4074] _cell_...	5.699	0.0	0.7061	0.0
MP	Pr2WO6	data_[Pr16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.9489] _cell_length_b [11.6047] _cell_length_c [5.6390] _ce...	3.058	0.0	0.5528	0.0
MP	TeMoWSe3	data_[Te2Mo2W2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3790] _cell_length_b [3.379...	0.532	0.109	0.2135	0.0992
MP	Tl10Hg3Cl16	data_[Tl20Hg6Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.6480] _cell_length_b [8.6480] _cell_length_c [24.4384] ...	2.692	0.012	0.5227	0.0176
MP	Be3Fe4Si3TeO12	data_[Be12Fe16Si12Te4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_lengt...	3.272	0.008	0.5689	0.0128
MP	Y2OsPd	data_[Y4Os2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0914] _cell_length_b [11.9359] _cell_length_c [16.8768] _c...	0.315	2.861	0.1498	0.7746
MP	BaLi2Sn	data_[Ba2Li4Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.6777] _cell_length_b [13.0975] _cell_length_c [18.1781] ...	0.291	1.607	0.1417	0.5885
MP	Y6Cr(GeS7)2	data_[Y6Cr1Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7920] _cell_length_b [9.8296] ...	0.109	0.024	0.0688	0.0305
MP	SrHfO3	data_[Sr4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8271] _cell_length_b [8.1865] _cell_length_c [5.8366] _cel...	3.989	0.002	0.6171	0.0042
MP	Ho2Te3	data_[Ho32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.6769] _cell_length_b [12.2346] _cell_length_c [26.1981] _cell_angle_alpha [90.0000] _ce...	0.531	0.0	0.2133	0.0
MP	Sb5O7F	data_[Sb20O28F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7903] _cell_length_b [12.9278] _cell_length_c [13.5897] _...	3.146	0.053	0.5595	0.0569
MP	Li2Fe2(CO3)3	data_[Li4Fe4C6O18] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9104] _cell_length_b [9.9528...	3.847	0.1	0.6082	0.0929
MP	Ba(BiS2)2	data_[Ba12Bi24S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [25.7896] _cell_length_b [25.7896] _cell_length_c [4.1648...	0.962	0.01	0.3079	0.0152
MP	LiLuO2	data_[Li4Lu4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.3541] _cell_length_b [4.3541] _cell_length_c [10.0973] ...	4.617	0.0	0.6532	0.0
MP	LuH6(ClO5)3	data_[Lu2H12Cl6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5720] _cell_length_b [8.5018...	5.479	0.0	0.6961	0.0
MP	MnFeBO4	data_[Mn4Fe4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6741] _cell_length_b [3.2066...	0.928	0.034	0.3015	0.0402
MP	Si2H6O	data_[Si8H24O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.9072] _cell_length_b [7.9553] _cell_length_c [13.6108]...	5.263	0.047	0.686	0.0518
MP	Ba2ZnS3	data_[Ba8Zn4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9097] _cell_length_b [4.2997] _cell_length_c [17.2043] _ce...	2.097	0.004	0.4657	0.0073

MP

CdH8C4(NCl)2

data_[Cd4H32C16N8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...

0.283

0.332

0.1389

0.2241

MP

SrMn2O6

data_[Sr1Mn2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.0074] _cell_length_b [5.0074] _cell_length_c [5.4343] _cel...

0.472

0.204

0.1974

0.1583

MP

La3AlCdS7

data_[La6Al2Cd2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3644] _cell_length_b [10....

2.192

0.027

0.4756

0.0335

MP

Tb3CuGeS7

data_[Tb6Cu2Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.9097] _cell_length_b [9.90...

1.807

0.0

0.433

0.0

MP

Ba2YCl7

data_[Ba8Y4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.1717] _cell_length_b [13.8796] _cell_length_c [12.4863] _c...

4.712

0.039

0.6583

0.0447

MP

Os3C10SO10

data_[Os6C20S2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9873] _cell_length_b [9.6583] ...

2.824

0.185

0.5339

0.1474

MP

CaNdGaO4

data_[Ca4Nd4Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.4156] _cell_length_b [12...

3.858

0.073

0.6089

0.0729

MP

SiC

data_[Si4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0940] _cell_length_b [3.0940] _cell_length_c [10.1278] _cell_angle_alpha [90.0000] _cell_...

2.223

0.0

0.4788

0.0

MP

KP4N7

data_[K4P16N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9516] _cell_length_b [12.3438] _cell_length_c [4.7048] _cell_...

3.962

0.0

0.6154

0.0

MP

Sr3Fe2Br2O5

data_[Sr6Fe4Br4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0102] _cell_length_b [4....

0.989

0.027

0.3129

0.0335

MP

K2FeP2O7

data_[K4Fe2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [8.6435] _cell_length_b [8.643...

4.161

0.07

0.6275

0.0706

MP

Ba6Mn4Si12Cl3O34

data_[Ba6Mn4Si12Cl3O34] 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 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_...

0.01

0.019

0.0106

0.0254

MP

Cs3Sm7Se12

data_[Cs6Sm14Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.2707] _cell_length_b [13.1774] _cell_length_c [26.821...

1.474

0.0

0.39

0.0

MP

ZnC4(N2O)4

data_[Zn4C16N32O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [I-42d] _cell_length_a [9.9573] _cell_length_b [9.957...

0.934

0.352

0.3026

0.2334

MP

Na3CdPCO7

data_[Na6Cd2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 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...

3.196

0.0

0.5633

0.0

MP

Cs(BCl)6

data_[Cs12B72Cl72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.7445] _cell_length_b [9.7445] _cell_length_c [46.3478] _c...

3.27

0.0

0.5688

0.0

MP

KCd(BH4)3

data_[K32Cd32B96H384] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [18.1347] _cell_length_b [18....

3.841

0.011

0.6078

0.0164

MP

SiO2

data_[Si12O24] 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 [P-31m] _cell_length_a [11.7412] _cell_length_b [11.7412] _cell_length_c [4.4471] _cell_angle_alpha [90.0000] _cel...

5.413

0.15

0.6931

0.1261

MP

BS4(NF)4

data_[B4S16N16F16] 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 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8109] _cell_length_b [12.039...

0.421

0.194

0.1828

0.1526

MP

Mn2Bi3Sb3O14

data_[Mn6Bi9Sb9O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5564] _cell_length_b [7.55...

1.742

0.0

0.4251

0.0

MP

LiMn2F7

data_[Li4Mn8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2621] _cell_length_b [7.5976] _cell_length_c [9.7965] _c...

1.592

0.076

0.406

0.0752

MP

RbHO

data_[Rb4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2408] _cell_length_b [11.5428] _cell_length_c [4.1934] _cel...

3.334

0.0

0.5735

0.0

MP

Rb2CoO3

data_[Rb16Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.9452] _cell_length_b [12.0559] _cell_length_c [13.3454] _...

0.522

0.057

0.2109

0.0602

MP

Dy2WO6

data_[Dy8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.7079] _cell_length_b [5.3995] _cell_length_c [11.4858] _cell...

3.654

0.0

0.5956

0.0

MP

CsSm(NbBr3)6

data_[Cs2Sm2Nb12Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.0531] _cell_length_b ...

0.985

0.0

0.3121

0.0

MP

HoHSO5

data_[Ho8H8S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0193] _cell_length_b [11.015...

5.795

0.008

0.7103

0.0128

MP

PAuCl8

data_[P8Au8Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [13.0804] _cell_length_b [16.0780] _cell_length_c [12.1568] _...

1.333

0.0

0.3697

0.0

MP

Rb3P

data_[Rb12P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4423] _cell_length_b [8.4423] _cell_length_c [8.4423] _cell_angle_alpha [90.0000] _cell_a...

0.422

0.119

0.1831

0.106

MP

Li5Fe5(CuO6)2

data_[Li10Fe10Cu4O24] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.3900] _cell_length_b [8.76...

0.286

0.05

0.1399

0.0544

MP

H9C4NO4

data_[H36C16N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_name_H-M [P2_1/c] _cell_length_a [5.6445] _cell_length_b [10.219...

3.237

0.144

0.5664

0.1224

MP

K4CdAs2

data_[K12Cd3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8479] _cell_length_b [5.8479] _cell_length_c [28.1558] _ce...

0.609

0.0

0.233

0.0

MP

Li4V3FeO8

data_[Li12V9Fe3O24] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9917] _cell_length_b [5.991...

1.514

0.038

0.3956

0.0438

MP

Mo3As2O15

data_[Mo12As8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [13.0465] _cell_length_b [7.7865] _cell_length_c [13.1315] _ce...

1.122

0.097

0.3362

0.0907

MP

RbLa2TaTi2O10

data_[Rb2La4Ta2Ti4O20] 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 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

2.47

0.028

0.5028

0.0345

MP

H18SO12

data_[H72S4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cc] _cell_length_a [10.5225] _cell_length_b [10.5207] _cell_length_c [11.9966] _cell_...

5.413

0.0

0.6931

0.0

MP

C3N2

data_[C12N8] 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 [P-43m] _cell_length_a [5.0854] _cell_length_b [5.0854] _cell_length_c [5.0854] _cell_angle_alpha [90.0000] _cell_ang...

3.746

0.265

0.6017

0.1912

MP

EuBr2

data_[Eu10Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a [11.6205] _cell_length_b [11.6205] _cell_length_c [7.2013] _cell_angle_alpha [90.0000] _ce...

1.046

0.0

0.3231

0.0

MP

Mg(IO3)2

data_[Mg4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7202] _cell_length_b [11.0557] _cell_length_c [8.3720] _ce...

3.601

0.048

0.5921

0.0526

MP

Cs2HgCl4

data_[Cs8Hg4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.8737] _cell_length_b [10.0388] _cell_length_c [13....

3.054

0.002

0.5525

0.0042

MP

SbIrC2(OF3)2

data_[Sb8Ir8C16O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_...

2.521

0.088

0.5075

0.0842

MP

Rb3P4H9O16

data_[Rb12P16H36O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.7126] _cell_length_b [7.6858...

5.448

0.0

0.6947

0.0

MP

MoS2N2Cl5

data_[Mo2S4N4Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3477] _cell_length_b [7.6834]...

0.54

0.139

0.2156

0.1192

MP

ZrVF6

data_[Zr4V4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2996] _cell_length_b [8.2996] _cell_length_c [8.2996] _cell...

2.407

0.002

0.4968

0.0042

MP

Co3(OF2)2

data_[Co6O4F8] 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 [P2_1/c] _cell_length_a [4.6249] _cell_length_b [4.6360] _cell_length_c [10.3991] _cel...

1.159

0.047

0.3424

0.0518

MP

YSiNO2

data_[Y18Si18N18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_122] _cell_length_a [7.0885] _cell_length_b [7.0...

4.216

0.005

0.6307

0.0088

MP

K15Cr7N19

data_[K30Cr14N38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7331] _cell_length_b [12.0470] _cell_length_c [18.5903] _ce...

0.709

0.0

0.2563

0.0

MP

Li7Mo4P9O32

data_[Li14Mo8P18O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [14.1315] _cell_length_b [...

3.286

0.043

0.57

0.0483

MP

Cd(AsO3)2

data_[Cd1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9285] _cell_length_b [4.9285] _cell_length_c [4.9853] _cel...

1.935

0.0

0.4479

0.0

MP

CrH8C4(S2N3)2

data_[Cr1H8C4S4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.11...

0.446

0.087

0.1901

0.0835

MP

H22C10O3

data_[H352C160O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Fdd2] _cell_length_a [18.6485] _cell_length_b [23.1756] _cell_length_c [11.1974] _...

5.196

0.076

0.6828

0.0752

MP

LaB2ClO4

data_[La2B4Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2668] _cell_length_b [6.6696] ...

4.154

0.0

0.6271

0.0

MP

NdAl6Si30(N15O)3

data_[Nd1Al6Si30N45O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a ...

2.962

0.067

0.5452

0.0682

MP

Cu3SO8

data_[Cu12S4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9947] _cell_length_b [5.9087] _cell_length_c [12.6654] _cel...

0.042

0.039

0.0329

0.0447

MP

NaCrP2O7

data_[Na4Cr4P8O28] 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 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 [7.3671] _cell_length_b [7.98...

2.788

0.0

0.5309

0.0

MP

Li5Mn2Co(NiO5)2

data_[Li5Mn2Co1Ni2O10] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

1.04

0.038

0.3221

0.0438

MP

TiS4(NCl)5

data_[Ti4S16N20Cl20] 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 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9932] _cell_length_b [16...

1.485

0.298

0.3916

0.2078

MP

CaPHO4

data_[Ca4P4H4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P1] _cell_length_a [6.7205] _cell_length_b [6.9810] _c...

5.432

0.0

0.6939

0.0

MP

LiNb10O18

data_[Li2Nb20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9363] _cell_length_b [9.4581] _cell_length_c [10.4220] ...

0.054

0.018

0.04

0.0243

MP

CaZrNbFeO7

data_[Ca8Zr8Nb8Fe8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a...

2.47

0.023

0.5028

0.0295

MP

Na5P3O10

data_[Na20P12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3123] _cell_length_b [5.2917] _cell_length_c [11.3420] _c...

4.535

0.0

0.6488

0.0

MP

Rb2MnV2(ClO3)2

data_[Rb4Mn2V4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 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 [P1] _cell_length_a [...

1.291

0.268

0.3633

0.1928

MP

Rb3AsSe16

data_[Rb24As8Se128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a [17.1128] _cell_length_b [17.1128] _cell_length_c [17.112...

0.93

0.128

0.3019

0.112

MP

Li4Si2NiO7

data_[Li4Si2Ni1O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5115] _cell_length_b [5.3032]...

3.415

0.032

0.5792

0.0383

MP

Na5SnP3

data_[Na20Sn4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3507] _cell_length_b [7.4930] _cell_length_c [15.7437] ...

1.367

0.0

0.3747

0.0

MP

TeO2

data_[Te4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.8934] _cell_length_b [5.0438] _cell_length_c [7.6486] _cell_angle_alpha [90.0000] _ce...

2.978

0.001

0.5465

0.0024

MP

Fe3O4

data_[Fe3O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1427] _cell_length_b [3.0588] _cell_length_c [5.2256] _cell_angle_alpha [90.0000] _cell_ang...

1.069

0.122

0.3271

0.108

MP

Ho2TeO2

data_[Ho2Te1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8947] _cell_length_b [3.8947] _cell_length_c [7.2066] _cel...

0.584

0.079

0.2268

0.0775

MP

K2NaZn2H5(C2O7)2

data_[K4Na2Zn4H10C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

4.095

0.0

0.6235

0.0

MP

Rb3PO4

data_[Rb12P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8828] _cell_length_b [8.5757] _cell_length_c [6.2660] _cel...

3.665

0.0

0.5964

0.0

MP

K3HRhC5N5O

data_[K6H2Rh2C10N10O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_nam...

3.836

0.101

0.6075

0.0936

MP

Li2FeP2O7

data_[Li8Fe4P8O28] 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 [P1] _cell_length_a [6.5850] _cell_length_b [9.3107] ...

2.915

0.03

0.5414

0.0364

MP

La2Sc2O5

data_[La8Sc8O20] 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 [Ima2] _cell_length_a [16.1435] _cell_length_b [5.8031] _cell_length_c [5.7505] _ce...

0.051

0.091

0.0383

0.0864

MP

Al2VCl8

data_[Al8V4Cl32] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.7559] _cell_length_b [8.1518] _cell_length_c [11.6981] _c...

0.842

0.0

0.2846

0.0

MP

Rb2NdAuCl6

data_[Rb8Nd4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9619] _cell_length_b [...

2.241

0.137

0.4806

0.1179

MP

MgO

data_[Mg16O16] 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 [Ibam] _cell_length_a [6.1989] _cell_length_b [14.5496] _cell_length_c [4.2162] _cell_angle_alpha [90.0000] _cell_...

3.061

0.106

0.553

0.0971

MP

As2Cl3OF5

data_[As8Cl12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 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 [6.2143] _cell_length_b [19....

3.344

0.0

0.5742

0.0

MP

TbSmO3

data_[Tb4Sm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0781] _cell_length_b [8.5078] _cell_length_c [5.8291] _cel...

4.748

0.083

0.6602

0.0805

MP

VCuHPbO5

data_[V4Cu4H4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...

0.126

0.012

0.0767

0.0176

MP

LiVF3

data_[Li4V4F12] 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 [Pnna] _cell_length_a [5.3724] _cell_length_b [5.0112] _cell_length_c [8.9088] _cell_...

2.716

0.028

0.5248

0.0345

MP

LaTeCl

data_[La4Te4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0057] _cell_length_b [4.5333] _cell_length_c [9.4547] _ce...

0.882

0.0

0.2926

0.0

MP

TaCr3(CuS4)2

data_[Ta2Cr6Cu4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [P2_1/m] _cell_length_a [5.7064] _cell_length_b [7....

0.129

0.075

0.0781

0.0745

MP

LiFeO2

data_[Li1Fe1O2] 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 [P4/mmm] _cell_length_a [3.0249] _cell_length_b [3.0249] _cell_length_c [3.9468] _ce...

0.103

0.12

0.0659

0.1067

MP

Y2(SO4)3

data_[Y8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [13.0090] _cell_length_b [9.3181] _cell_length_c [9.4074] _cell_...

5.699

0.0

0.7061

0.0

MP

Pr2WO6

data_[Pr16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.9489] _cell_length_b [11.6047] _cell_length_c [5.6390] _ce...

3.058

0.0

0.5528

0.0

MP

TeMoWSe3

data_[Te2Mo2W2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3790] _cell_length_b [3.379...

0.532

0.109

0.2135

0.0992

MP

Tl10Hg3Cl16

data_[Tl20Hg6Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.6480] _cell_length_b [8.6480] _cell_length_c [24.4384] ...

2.692

0.012

0.5227

0.0176

MP

Be3Fe4Si3TeO12

data_[Be12Fe16Si12Te4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_lengt...

3.272

0.008

0.5689

0.0128

MP

Y2OsPd

data_[Y4Os2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0914] _cell_length_b [11.9359] _cell_length_c [16.8768] _c...

0.315

2.861

0.1498

0.7746

MP

BaLi2Sn

data_[Ba2Li4Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.6777] _cell_length_b [13.0975] _cell_length_c [18.1781] ...

0.291

1.607

0.1417

0.5885

MP

Y6Cr(GeS7)2

data_[Y6Cr1Ge2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7920] _cell_length_b [9.8296] ...

0.109

0.024

0.0688

0.0305

MP

SrHfO3

data_[Sr4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8271] _cell_length_b [8.1865] _cell_length_c [5.8366] _cel...

3.989

0.002

0.6171

0.0042

MP

Ho2Te3

data_[Ho32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.6769] _cell_length_b [12.2346] _cell_length_c [26.1981] _cell_angle_alpha [90.0000] _ce...

0.531

0.0

0.2133

0.0

MP

Sb5O7F

data_[Sb20O28F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7903] _cell_length_b [12.9278] _cell_length_c [13.5897] _...

3.146

0.053

0.5595

0.0569

MP

Li2Fe2(CO3)3

data_[Li4Fe4C6O18] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9104] _cell_length_b [9.9528...

3.847

0.1

0.6082

0.0929

MP

Ba(BiS2)2

data_[Ba12Bi24S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [25.7896] _cell_length_b [25.7896] _cell_length_c [4.1648...

0.962

0.01

0.3079

0.0152

MP

LiLuO2

data_[Li4Lu4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.3541] _cell_length_b [4.3541] _cell_length_c [10.0973] ...

4.617

0.0

0.6532

0.0

MP

LuH6(ClO5)3

data_[Lu2H12Cl6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5720] _cell_length_b [8.5018...

5.479

0.0

0.6961

0.0

MP

MnFeBO4

data_[Mn4Fe4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6741] _cell_length_b [3.2066...

0.928

0.034

0.3015

0.0402

MP

Si2H6O

data_[Si8H24O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.9072] _cell_length_b [7.9553] _cell_length_c [13.6108]...

5.263

0.047

0.686

0.0518

MP

Ba2ZnS3

data_[Ba8Zn4S12] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9097] _cell_length_b [4.2997] _cell_length_c [17.2043] _ce...

2.097

0.004

0.4657

0.0073