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	CuH4C3ClO2	data_[Cu8H32C24Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a...	2.611	0.151	0.5156	0.1268
MP	SrTiF5	data_[Sr8Ti8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2506] _cell_length_b [7.4056] _cell_length_c [15.0152] _...	0.053	0.031	0.0394	0.0374
MP	NbCuO3	data_[Nb8Cu8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7288] _cell_length_b [8.7348] _cell_length_c [6.8718] _cel...	0.959	0.018	0.3073	0.0243
MP	CrHO2	data_[Cr4H4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8373] _cell_length_b [6.1149] _cell_length_c [5.2994] _cell...	2.826	0.001	0.5341	0.0024
MP	K2Ca2MgH2(SO4)4	data_[K2Ca2Mg1H2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	2.469	0.262	0.5027	0.1897
MP	CsTa(CuTe2)2	data_[Cs4Ta4Cu8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.3637] _cell_length_b [...	1.244	0.0	0.3561	0.0
MP	V3As2O9	data_[V6As4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [9.0722] _cell_length_b [9.0722] _cell_length_c [4.7854] _cell_...	2.636	0.057	0.5178	0.0602
MP	As12S13	data_[As24S26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9345] _cell_length_b [9.9470] _cell_length_c [22.1800] _cell_angle_alpha [87.3188] _cell_an...	0.208	0.234	0.1113	0.1749
MP	YAgTe2	data_[Y1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5265] _cell_length_b [4.5265] _cell_length_c [7.3146] _cell...	1.084	0.017	0.3297	0.0232
MP	PrCuS2	data_[Pr4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [6.5469] _cell_length_b [7.2507] _cell_length_c [6.9202] _ce...	1.068	0.0	0.327	0.0
MP	LiFeSiO4	data_[Li12Fe12Si12O48] 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 [P6_422] _cell_length_a [10.9567] _cell_length_b...	2.911	0.052	0.5411	0.056
MP	Na3CaAl4Si8ClO24	data_[Na3Ca1Al4Si8Cl1O24] 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 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	4.826	0.01	0.6643	0.0152
MP	HoPaO4	data_[Ho1Pa1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8038] _cell_length_b [3.8038] _cell_length_c [5.3737] _ce...	2.42	0.0	0.4981	0.0
MP	Cs2TlAsCl6	data_[Cs8Tl4As4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1478] _cell_length_b [...	2.063	0.015	0.462	0.021
MP	AlZnNi2	data_[Al2Zn2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2345] _cell_length_b [9.2646] _cell_length_c [13.2134] _c...	0.012	2.268	0.0122	0.6971
MP	Cs6Br4O	data_[Cs36Br24O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [14.0553] _cell_length_b [14.0553] _cell_length_c [17.7349] ...	1.814	0.0	0.4338	0.0
MP	Ba4Br6O	data_[Ba8Br12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.5172] _cell_length_b [10.5172] _cell_length_c [8.0388] ...	4.165	0.0	0.6277	0.0
MP	AsBr3	data_[As4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6872] _cell_length_b [11.2016] _cell_length_c [13.1621] _cell_angle_alpha [90.0000...	3.127	0.0	0.5581	0.0
MP	Ca3Ti2(Si2O7)2	data_[Ca12Ti8Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2960] _cell_length_b [7...	0.065	0.053	0.0462	0.0569
MP	CaLaVFeO6	data_[Ca3La3V3Fe3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 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 [P1] _cell_length_a [...	0.111	0.031	0.0697	0.0374
MP	Fe(SbO3)2	data_[Fe2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7533] _cell_length_b [4.7533] _cell_length_c [9.4842] ...	0.537	0.0	0.2148	0.0
MP	La2H22S6N6O23	data_[La8H88S24N24O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...	4.393	0.084	0.6409	0.0813
MP	Bi2Sb2(TeSe)3	data_[Bi6Sb6Te9Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2554] _cell_length_b [4.25...	0.324	0.004	0.1528	0.0073
MP	La2TlAg	data_[La4Tl2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.5238] _cell_length_b [12.6267] _cell_length_c [18.0621] ...	0.269	2.15	0.134	0.6797
MP	Li2Cr2O7	data_[Li8Cr8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.6141] _cell_length_b [6.6141] _cell_length_c [12.4555]...	2.208	0.067	0.4772	0.0682
MP	H2S2O7	data_[H32S32O112] 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 [C2/c] _cell_length_a [13.0434] _cell_length_b [15.8259] _cell_length_c [13.0464] _c...	2.185	0.132	0.4749	0.1146
MP	HgTe	data_[Hg3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [4.7046] _cell_length_b [4.7046] _cell_length_c [10.4105] _cell_angle_alpha [90.0000] _cel...	0.279	0.037	0.1375	0.0429
MP	SrCuH3ClO3	data_[Sr6Cu6H18Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_lengt...	0.545	0.024	0.2169	0.0305
MP	Si2Cl2O3	data_[Si24Cl24O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R-3] _cell_length_a [12.8659] _cell_length_b [12.8659] _cell_length_c [13.4201] ...	5.674	0.03	0.7049	0.0364
MP	Ca(GaS2)2	data_[Ca32Ga64S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.2292] _cell_length_b [20.2771] _cell_length_c [20.3870...	2.747	0.0	0.5275	0.0
MP	LiDy(PO3)4	data_[Li4Dy4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 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 [16.4498] _cell_length_b [7.13...	5.966	0.003	0.7176	0.0058
MP	Tb2O3	data_[Tb2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8087] _cell_length_b [3.8087] _cell_length_c [5.5879] _cell_angle_alpha [90.0000] _cell_an...	1.561	0.245	0.4019	0.1808
MP	Cs2LiCrF6	data_[Cs2Li1Cr1F6] 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 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3289] _cell_length_b [6.32...	4.336	0.0	0.6376	0.0
MP	LaPS	data_[La8P8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7176] _cell_length_b [5.6165] _cell_length_c [17.3553] _cell_...	0.34	0.0	0.158	0.0
MP	KEr3F10	data_[K8Er24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5565] _cell_length_b [11.5565] _cell_length_c [11.5565] _...	7.065	0.0	0.7606	0.0
MP	TiCrAgS4	data_[Ti4Cr4Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [7.2813] _cell_length_b...	0.183	0.004	0.1014	0.0073
MP	Li9Fe5(SiO8)2	data_[Li9Fe5Si2O16] 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 [P2/m] _cell_length_a [5.0781] _cell_length_b [11.6...	1.738	0.061	0.4246	0.0635
MP	K2NaTlF6	data_[K8Na4Tl4F24] 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 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8914] _cell_length_b [8.891...	3.62	0.0	0.5934	0.0
MP	YAlO3	data_[Y4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3872] _cell_length_b [7.4533] _cell_length_c [5.2265] _cell_...	5.54	0.019	0.6989	0.0254
MP	DyHO2	data_[Dy2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5298] _cell_length_b [3.5298] _cell_length_c [9.2244] _ce...	4.164	0.073	0.6276	0.0729
MP	CaP2H8(CO3)2	data_[Ca4P8H32C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [2...	5.475	0.013	0.6959	0.0188
MP	KH2AuC4N4O	data_[K4H8Au4C16N16O4] 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 Au 2.5400 1.3500 1.0700 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...	4.273	0.35	0.634	0.2325
MP	ZrO3F5	data_[Zr16O48F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.1528] _cell_length_b [32.3869] _cell_length_c [6.7043] _c...	0.813	0.21	0.2787	0.1617
MP	Li2Mn2CoO6	data_[Li8Mn8Co4O24] 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 [Cmce] _cell_length_a [8.8313] _cell_length_b [5.06...	1.091	0.076	0.3309	0.0752
MP	Sr3(GeP2)2	data_[Sr12Ge8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5036] _cell_length_b [18.2784] _cell_length_c [7.3181] ...	1.063	0.0	0.3261	0.0
MP	CsMnH24(SO10)2	data_[Cs4Mn4H96S8O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 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 [Pa-3] _cell_length_a ...	0.016	0.017	0.0153	0.0232
MP	Na2Pr4Br9NO	data_[Na4Pr8Br18N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	3.338	0.0	0.5737	0.0
MP	Ba2TaCrO6	data_[Ba8Ta4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8195] _cell_length_b [...	2.201	0.0	0.4765	0.0
MP	Li3Ti(FeO3)2	data_[Li6Ti2Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0679] _cell_length_b [2.9...	0.032	0.064	0.0266	0.0659
MP	Al2TcIr	data_[Al4Tc2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6283] _cell_length_b [10.4892] _cell_length_c [14.7480] _...	0.548	3.388	0.2177	0.8327
MP	SnI2	data_[Sn2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.6307] _cell_length_b [7.6307] _cell_length_c [4.6958] _cell_angle_alpha [90.0000] _cell...	1.2	0.025	0.3491	0.0315
MP	KCr12Si8BrO28	data_[K2Cr24Si16Br2O56] 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 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length...	2.182	0.0	0.4746	0.0
MP	ZnSe	data_[Zn4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7423] _cell_length_b [5.7423] _cell_length_c [5.7423] _cell_angle_alpha [90.0000] _cell_...	1.166	0.0	0.3435	0.0
MP	KNa7V7MoO20	data_[K4Na28V28Mo4O80] 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 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	0.068	0.085	0.0479	0.082
MP	Bi2Pb2S5	data_[Bi16Pb16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [24.4642] _cell_length_b [4.0870] _cell_length_c [19.6764] ...	0.696	0.018	0.2534	0.0243
MP	CoCl2	data_[Co2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0205] _cell_length_b [3.7188] _cell_length_c [5.5344] _cell_angle_alpha [90.0000] _cell_a...	0.063	0.198	0.0451	0.1549
MP	LiMgAsO4	data_[Li4Mg4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5793] _cell_length_b [6.0...	3.553	0.007	0.5888	0.0115
MP	CoI2(N3O)2	data_[Co8I16N48O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.8013] _cell_length_b [9.512...	0.06	0.634	0.0434	0.3447
MP	La2MgNbO6	data_[La4Mg2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7093] _cell_length_b [5....	0.212	0.054	0.1129	0.0577
MP	Mg(BC)2	data_[Mg16B32C32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.9259] _cell_length_b [9.4671] _cell_length_c [7.4619] _ce...	1.33	0.0	0.3692	0.0
MP	CeSe2	data_[Ce4Se8] 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 [Pna2_1] _cell_length_a [8.4992] _cell_length_b [11.2227] _cell_length_c [8.3124] _cell_angle_alpha [90.0000] _cel...	1.001	0.533	0.3151	0.3084
MP	MnTeC5O6F5	data_[Mn4Te4C20O24F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 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 [Pna2_1] _cell_length...	2.162	0.493	0.4725	0.293
MP	Mg14AlNiO16	data_[Mg14Al1Ni1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2229] _cell_length_b [8.4...	1.63	0.07	0.411	0.0706
MP	La3PtI3	data_[La24Pt8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [12.7538] _cell_length_b [12.7538] _cell_length_c [12.7538...	0.179	0.0	0.0997	0.0
MP	Cs2Cr4O13	data_[Cs8Cr16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2250] _cell_length_b [21.2840] _cell_length_c [10.3186]...	1.765	0.006	0.4279	0.0101
MP	TlV3(SeO6)2	data_[Tl2V6Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.1614] _cell_length_b [7.1614...	2.305	0.0	0.487	0.0
MP	Li4Ti3V4Cr2O18	data_[Li8Ti6V8Cr4O36] 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 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...	0.319	0.094	0.1511	0.0886
MP	Li8WO6	data_[Li24W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5228] _cell_length_b [5.5228] _cell_length_c [15.5251] _cell...	2.981	0.036	0.5467	0.042
MP	Li7V4P9O32	data_[Li14V8P18O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [13.9121] _cell_length_b [13...	2.204	0.036	0.4768	0.042
MP	Ba4Cu3IO12	data_[Ba8Cu6I2O24] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1769] _cell_length_b [8.176...	0.001	0.112	0.0017	0.1012
MP	Ba(VN2)2	data_[Ba12V24N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.9361] _cell_length_b [10.9361] _cell_length_c [10.9361] _...	1.562	0.0	0.402	0.0
MP	Ca(GaAs)2	data_[Ca3Ga6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0360] _cell_length_b [4.0360] _cell_length_c [25.2627] _c...	0.681	0.0	0.25	0.0
MP	KTbGeS4	data_[K2Tb2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.5590] _cell_length_b [6.7327]...	2.46	0.0	0.5018	0.0
MP	Ru(C4N3)2	data_[Ru2C16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [7.2637] _cell_length_b [5.1903] _cell_length_c [10.4015] _cel...	1.816	0.268	0.434	0.1928
MP	ReN2(OF4)2	data_[Re4N8O8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0327] _cell_length_b [5.8630] ...	0.173	0.042	0.0972	0.0474
MP	La3B5O12	data_[La12B20O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6335] _cell_length_b [8.0569] _cell_length_c [18.3234] _ce...	3.849	0.067	0.6083	0.0682
MP	MgH4(CO)4	data_[Mg12H48C48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.5298] _cell_length_b [10...	4.427	0.14	0.6428	0.1198
MP	Tb12Si5S28	data_[Tb12Si5S28] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.8487] _cell_length_b [11.3820] _cell_length_c [11.3888] _ce...	1.654	0.016	0.4141	0.0221
MP	FeC3SO3	data_[Fe4C12S4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 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 [6.7461] _cell_length_b [7.9130] ...	0.339	0.645	0.1576	0.3485
MP	HfMgPt2	data_[Hf2Mg2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9517] _cell_length_b [11.1629] _cell_length_c [15.7869] _...	0.948	2.54	0.3053	0.7345
MP	Dy3GaO6	data_[Dy12Ga4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [8.9078] _cell_length_b [11.1686] _cell_length_c [5.4463] ...	3.591	0.001	0.5914	0.0024
MP	LiVWO6	data_[Li2V2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1301] _cell_length_b [6.8176] _...	2.876	0.06	0.5382	0.0626
MP	Ag9(BiO3)2	data_[Ag72Bi16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.0145] _cell_length_b [14.1842] _cell_length_c [25.1511]...	0.56	0.254	0.2208	0.1855
MP	CaAs3F15	data_[Ca4As12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [10.3029] _cell_length_b [10.6592] _cell_length_c [11....	4.874	0.0	0.6667	0.0
MP	Sb2XeClF11	data_[Sb16Xe8Cl8F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Xe 2.6000 2.16 0.6200 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [18.3369] _cell_length_b [7....	2.116	0.0	0.4677	0.0
MP	CsSm2Ag3Te5	data_[Cs4Sm8Ag12Te20] 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 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7100] _cell_length_b [1...	1.158	0.0	0.3422	0.0
MP	H7C3N3O5	data_[H28C12N12O20] 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 [C2/c] _cell_length_a [12.6510] _cell_length_b [6.7907...	4.742	0.029	0.6599	0.0354
MP	AgAuCl4	data_[Ag4Au4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2312] _cell_length_b [4.3890] _cell_length_c [13.2070] ...	0.841	0.0	0.2844	0.0
MP	TbAgSe2	data_[Tb4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [5.7509] _cell_length_b [5.7509] _cell_length_c [12.0494] ...	0.468	0.032	0.1963	0.0383
MP	HoBi2IO4	data_[Ho1Bi2I1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9374] _cell_length_b [3.937...	1.391	0.0	0.3782	0.0
MP	CeSe2	data_[Ce18Se36] 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 [P2/c] _cell_length_a [12.4810] _cell_length_b [14.9003] _cell_length_c [29.0797] _cell_angle_alpha [90.0000] _c...	0.988	0.545	0.3127	0.3129
MP	Li3TiMn3O8	data_[Li9Ti3Mn9O24] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9070] _cell_length_b [6.112...	1.175	0.056	0.345	0.0594
MP	MnAlF5	data_[Mn2Al2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6372] _cell_length_b [6.3854] _cell_length_c [7.6768] _cel...	4.484	0.009	0.646	0.014
MP	CuH12C3S3IN6	data_[Cu8H96C24S24I8N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_n...	2.744	0.022	0.5272	0.0285
MP	XeNO3F	data_[Xe4N4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 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 [4.7910] _cell_length_b [9.0931] ...	2.251	0.028	0.4816	0.0345
MP	Li4Ti3Mn4(CoO9)2	data_[Li8Ti6Mn8Co4O36] 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 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 [Pmc2_1] _cell_leng...	0.764	0.076	0.2683	0.0752
MP	Li3TiMn4O8	data_[Li6Ti2Mn8O16] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1140] _cell_length_b [6.136...	0.137	0.075	0.0817	0.0745
MP	Nd2ZnPtO6	data_[Nd4Zn2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5063] _cell_length_b [5....	1.7	0.017	0.4199	0.0232
MP	TaBi3O7	data_[Ta2Bi6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9085] _cell_length_b [3.7706] _cell_length_c [12.9034] _cell...	1.957	0.161	0.4504	0.133
MP	Sb2(SO4)3	data_[Sb16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.0726] _cell_length_b [9.2326] _cell_length_c [25.4540] _ce...	3.462	0.024	0.5825	0.0305

MP

CuH4C3ClO2

data_[Cu8H32C24Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a...

2.611

0.151

0.5156

0.1268

MP

SrTiF5

data_[Sr8Ti8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2506] _cell_length_b [7.4056] _cell_length_c [15.0152] _...

0.053

0.031

0.0394

0.0374

MP

NbCuO3

data_[Nb8Cu8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7288] _cell_length_b [8.7348] _cell_length_c [6.8718] _cel...

0.959

0.018

0.3073

0.0243

MP

CrHO2

data_[Cr4H4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8373] _cell_length_b [6.1149] _cell_length_c [5.2994] _cell...

2.826

0.001

0.5341

0.0024

MP

K2Ca2MgH2(SO4)4

data_[K2Ca2Mg1H2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

2.469

0.262

0.5027

0.1897

MP

CsTa(CuTe2)2

data_[Cs4Ta4Cu8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.3637] _cell_length_b [...

1.244

0.0

0.3561

0.0

MP

V3As2O9

data_[V6As4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [9.0722] _cell_length_b [9.0722] _cell_length_c [4.7854] _cell_...

2.636

0.057

0.5178

0.0602

MP

As12S13

data_[As24S26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9345] _cell_length_b [9.9470] _cell_length_c [22.1800] _cell_angle_alpha [87.3188] _cell_an...

0.208

0.234

0.1113

0.1749

MP

YAgTe2

data_[Y1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5265] _cell_length_b [4.5265] _cell_length_c [7.3146] _cell...

1.084

0.017

0.3297

0.0232

MP

PrCuS2

data_[Pr4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [6.5469] _cell_length_b [7.2507] _cell_length_c [6.9202] _ce...

1.068

0.0

0.327

0.0

MP

LiFeSiO4

data_[Li12Fe12Si12O48] 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 [P6_422] _cell_length_a [10.9567] _cell_length_b...

2.911

0.052

0.5411

0.056

MP

Na3CaAl4Si8ClO24

data_[Na3Ca1Al4Si8Cl1O24] 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 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

4.826

0.01

0.6643

0.0152

MP

HoPaO4

data_[Ho1Pa1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8038] _cell_length_b [3.8038] _cell_length_c [5.3737] _ce...

2.42

0.0

0.4981

0.0

MP

Cs2TlAsCl6

data_[Cs8Tl4As4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1478] _cell_length_b [...

2.063

0.015

0.462

0.021

MP

AlZnNi2

data_[Al2Zn2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.2345] _cell_length_b [9.2646] _cell_length_c [13.2134] _c...

0.012

2.268

0.0122

0.6971

MP

Cs6Br4O

data_[Cs36Br24O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [14.0553] _cell_length_b [14.0553] _cell_length_c [17.7349] ...

1.814

0.0

0.4338

0.0

MP

Ba4Br6O

data_[Ba8Br12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.5172] _cell_length_b [10.5172] _cell_length_c [8.0388] ...

4.165

0.0

0.6277

0.0

MP

AsBr3

data_[As4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6872] _cell_length_b [11.2016] _cell_length_c [13.1621] _cell_angle_alpha [90.0000...

3.127

0.0

0.5581

0.0

MP

Ca3Ti2(Si2O7)2

data_[Ca12Ti8Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2960] _cell_length_b [7...

0.065

0.053

0.0462

0.0569

MP

CaLaVFeO6

data_[Ca3La3V3Fe3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 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 [P1] _cell_length_a [...

0.111

0.031

0.0697

0.0374

MP

Fe(SbO3)2

data_[Fe2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7533] _cell_length_b [4.7533] _cell_length_c [9.4842] ...

0.537

0.0

0.2148

0.0

MP

La2H22S6N6O23

data_[La8H88S24N24O92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a ...

4.393

0.084

0.6409

0.0813

MP

Bi2Sb2(TeSe)3

data_[Bi6Sb6Te9Se9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2554] _cell_length_b [4.25...

0.324

0.004

0.1528

0.0073

MP

La2TlAg

data_[La4Tl2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.5238] _cell_length_b [12.6267] _cell_length_c [18.0621] ...

0.269

2.15

0.134

0.6797

MP

Li2Cr2O7

data_[Li8Cr8O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.6141] _cell_length_b [6.6141] _cell_length_c [12.4555]...

2.208

0.067

0.4772

0.0682

MP

H2S2O7

data_[H32S32O112] 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 [C2/c] _cell_length_a [13.0434] _cell_length_b [15.8259] _cell_length_c [13.0464] _c...

2.185

0.132

0.4749

0.1146

MP

HgTe

data_[Hg3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [4.7046] _cell_length_b [4.7046] _cell_length_c [10.4105] _cell_angle_alpha [90.0000] _cel...

0.279

0.037

0.1375

0.0429

MP

SrCuH3ClO3

data_[Sr6Cu6H18Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_lengt...

0.545

0.024

0.2169

0.0305

MP

Si2Cl2O3

data_[Si24Cl24O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R-3] _cell_length_a [12.8659] _cell_length_b [12.8659] _cell_length_c [13.4201] ...

5.674

0.03

0.7049

0.0364

MP

Ca(GaS2)2

data_[Ca32Ga64S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.2292] _cell_length_b [20.2771] _cell_length_c [20.3870...

2.747

0.0

0.5275

0.0

MP

LiDy(PO3)4

data_[Li4Dy4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 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 [16.4498] _cell_length_b [7.13...

5.966

0.003

0.7176

0.0058

MP

Tb2O3

data_[Tb2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8087] _cell_length_b [3.8087] _cell_length_c [5.5879] _cell_angle_alpha [90.0000] _cell_an...

1.561

0.245

0.4019

0.1808

MP

Cs2LiCrF6

data_[Cs2Li1Cr1F6] 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 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3289] _cell_length_b [6.32...

4.336

0.0

0.6376

0.0

MP

LaPS

data_[La8P8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7176] _cell_length_b [5.6165] _cell_length_c [17.3553] _cell_...

0.34

0.0

0.158

0.0

MP

KEr3F10

data_[K8Er24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5565] _cell_length_b [11.5565] _cell_length_c [11.5565] _...

7.065

0.0

0.7606

0.0

MP

TiCrAgS4

data_[Ti4Cr4Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [7.2813] _cell_length_b...

0.183

0.004

0.1014

0.0073

MP

Li9Fe5(SiO8)2

data_[Li9Fe5Si2O16] 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 [P2/m] _cell_length_a [5.0781] _cell_length_b [11.6...

1.738

0.061

0.4246

0.0635

MP

K2NaTlF6

data_[K8Na4Tl4F24] 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 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8914] _cell_length_b [8.891...

3.62

0.0

0.5934

0.0

MP

YAlO3

data_[Y4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3872] _cell_length_b [7.4533] _cell_length_c [5.2265] _cell_...

5.54

0.019

0.6989

0.0254

MP

DyHO2

data_[Dy2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5298] _cell_length_b [3.5298] _cell_length_c [9.2244] _ce...

4.164

0.073

0.6276

0.0729

MP

CaP2H8(CO3)2

data_[Ca4P8H32C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [2...

5.475

0.013

0.6959

0.0188

MP

KH2AuC4N4O

data_[K4H8Au4C16N16O4] 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 Au 2.5400 1.3500 1.0700 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...

4.273

0.35

0.634

0.2325

MP

ZrO3F5

data_[Zr16O48F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.1528] _cell_length_b [32.3869] _cell_length_c [6.7043] _c...

0.813

0.21

0.2787

0.1617

MP

Li2Mn2CoO6

data_[Li8Mn8Co4O24] 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 [Cmce] _cell_length_a [8.8313] _cell_length_b [5.06...

1.091

0.076

0.3309

0.0752

MP

Sr3(GeP2)2

data_[Sr12Ge8P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5036] _cell_length_b [18.2784] _cell_length_c [7.3181] ...

1.063

0.0

0.3261

0.0

MP

CsMnH24(SO10)2

data_[Cs4Mn4H96S8O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 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 [Pa-3] _cell_length_a ...

0.016

0.017

0.0153

0.0232

MP

Na2Pr4Br9NO

data_[Na4Pr8Br18N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

3.338

0.0

0.5737

0.0

MP

Ba2TaCrO6

data_[Ba8Ta4Cr4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8195] _cell_length_b [...

2.201

0.0

0.4765

0.0

MP

Li3Ti(FeO3)2

data_[Li6Ti2Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0679] _cell_length_b [2.9...

0.032

0.064

0.0266

0.0659

MP

Al2TcIr

data_[Al4Tc2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6283] _cell_length_b [10.4892] _cell_length_c [14.7480] _...

0.548

3.388

0.2177

0.8327

MP

SnI2

data_[Sn2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.6307] _cell_length_b [7.6307] _cell_length_c [4.6958] _cell_angle_alpha [90.0000] _cell...

1.2

0.025

0.3491

0.0315

MP

KCr12Si8BrO28

data_[K2Cr24Si16Br2O56] 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 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length...

2.182

0.0

0.4746

0.0

MP

ZnSe

data_[Zn4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7423] _cell_length_b [5.7423] _cell_length_c [5.7423] _cell_angle_alpha [90.0000] _cell_...

1.166

0.0

0.3435

0.0

MP

KNa7V7MoO20

data_[K4Na28V28Mo4O80] 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 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

0.068

0.085

0.0479

0.082

MP

Bi2Pb2S5

data_[Bi16Pb16S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [24.4642] _cell_length_b [4.0870] _cell_length_c [19.6764] ...

0.696

0.018

0.2534

0.0243

MP

CoCl2

data_[Co2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0205] _cell_length_b [3.7188] _cell_length_c [5.5344] _cell_angle_alpha [90.0000] _cell_a...

0.063

0.198

0.0451

0.1549

MP

LiMgAsO4

data_[Li4Mg4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.5793] _cell_length_b [6.0...

3.553

0.007

0.5888

0.0115

MP

CoI2(N3O)2

data_[Co8I16N48O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.8013] _cell_length_b [9.512...

0.06

0.634

0.0434

0.3447

MP

La2MgNbO6

data_[La4Mg2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7093] _cell_length_b [5....

0.212

0.054

0.1129

0.0577

MP

Mg(BC)2

data_[Mg16B32C32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.9259] _cell_length_b [9.4671] _cell_length_c [7.4619] _ce...

1.33

0.0

0.3692

0.0

MP

CeSe2

data_[Ce4Se8] 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 [Pna2_1] _cell_length_a [8.4992] _cell_length_b [11.2227] _cell_length_c [8.3124] _cell_angle_alpha [90.0000] _cel...

1.001

0.533

0.3151

0.3084

MP

MnTeC5O6F5

data_[Mn4Te4C20O24F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 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 [Pna2_1] _cell_length...

2.162

0.493

0.4725

0.293

MP

Mg14AlNiO16

data_[Mg14Al1Ni1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2229] _cell_length_b [8.4...

1.63

0.07

0.411

0.0706

MP

La3PtI3

data_[La24Pt8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [12.7538] _cell_length_b [12.7538] _cell_length_c [12.7538...

0.179

0.0

0.0997

0.0

MP

Cs2Cr4O13

data_[Cs8Cr16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2250] _cell_length_b [21.2840] _cell_length_c [10.3186]...

1.765

0.006

0.4279

0.0101

MP

TlV3(SeO6)2

data_[Tl2V6Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.1614] _cell_length_b [7.1614...

2.305

0.0

0.487

0.0

MP

Li4Ti3V4Cr2O18

data_[Li8Ti6V8Cr4O36] 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 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length...

0.319

0.094

0.1511

0.0886

MP

Li8WO6

data_[Li24W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5228] _cell_length_b [5.5228] _cell_length_c [15.5251] _cell...

2.981

0.036

0.5467

0.042

MP

Li7V4P9O32

data_[Li14V8P18O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1c] _cell_length_a [13.9121] _cell_length_b [13...

2.204

0.036

0.4768

0.042

MP

Ba4Cu3IO12

data_[Ba8Cu6I2O24] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1769] _cell_length_b [8.176...

0.001

0.112

0.0017

0.1012

MP

Ba(VN2)2

data_[Ba12V24N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.9361] _cell_length_b [10.9361] _cell_length_c [10.9361] _...

1.562

0.0

0.402

0.0

MP

Ca(GaAs)2

data_[Ca3Ga6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0360] _cell_length_b [4.0360] _cell_length_c [25.2627] _c...

0.681

0.0

0.25

0.0

MP

KTbGeS4

data_[K2Tb2Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.5590] _cell_length_b [6.7327]...

2.46

0.0

0.5018

0.0

MP

Ru(C4N3)2

data_[Ru2C16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [7.2637] _cell_length_b [5.1903] _cell_length_c [10.4015] _cel...

1.816

0.268

0.434

0.1928

MP

ReN2(OF4)2

data_[Re4N8O8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0327] _cell_length_b [5.8630] ...

0.173

0.042

0.0972

0.0474

MP

La3B5O12

data_[La12B20O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6335] _cell_length_b [8.0569] _cell_length_c [18.3234] _ce...

3.849

0.067

0.6083

0.0682

MP

MgH4(CO)4

data_[Mg12H48C48O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.5298] _cell_length_b [10...

4.427

0.14

0.6428

0.1198

MP

Tb12Si5S28

data_[Tb12Si5S28] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.8487] _cell_length_b [11.3820] _cell_length_c [11.3888] _ce...

1.654

0.016

0.4141

0.0221

MP

FeC3SO3

data_[Fe4C12S4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 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 [6.7461] _cell_length_b [7.9130] ...

0.339

0.645

0.1576

0.3485

MP

HfMgPt2

data_[Hf2Mg2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.9517] _cell_length_b [11.1629] _cell_length_c [15.7869] _...

0.948

2.54

0.3053

0.7345

MP

Dy3GaO6

data_[Dy12Ga4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 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 [8.9078] _cell_length_b [11.1686] _cell_length_c [5.4463] ...

3.591

0.001

0.5914

0.0024

MP

LiVWO6

data_[Li2V2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1301] _cell_length_b [6.8176] _...

2.876

0.06

0.5382

0.0626

MP

Ag9(BiO3)2

data_[Ag72Bi16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.0145] _cell_length_b [14.1842] _cell_length_c [25.1511]...

0.56

0.254

0.2208

0.1855

MP

CaAs3F15

data_[Ca4As12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [10.3029] _cell_length_b [10.6592] _cell_length_c [11....

4.874

0.0

0.6667

0.0

MP

Sb2XeClF11

data_[Sb16Xe8Cl8F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Xe 2.6000 2.16 0.6200 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [18.3369] _cell_length_b [7....

2.116

0.0

0.4677

0.0

MP

CsSm2Ag3Te5

data_[Cs4Sm8Ag12Te20] 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 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7100] _cell_length_b [1...

1.158

0.0

0.3422

0.0

MP

H7C3N3O5

data_[H28C12N12O20] 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 [C2/c] _cell_length_a [12.6510] _cell_length_b [6.7907...

4.742

0.029

0.6599

0.0354

MP

AgAuCl4

data_[Ag4Au4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2312] _cell_length_b [4.3890] _cell_length_c [13.2070] ...

0.841

0.0

0.2844

0.0

MP

TbAgSe2

data_[Tb4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [5.7509] _cell_length_b [5.7509] _cell_length_c [12.0494] ...

0.468

0.032

0.1963

0.0383

MP

HoBi2IO4

data_[Ho1Bi2I1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9374] _cell_length_b [3.937...

1.391

0.0

0.3782

0.0

MP

CeSe2

data_[Ce18Se36] 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 [P2/c] _cell_length_a [12.4810] _cell_length_b [14.9003] _cell_length_c [29.0797] _cell_angle_alpha [90.0000] _c...

0.988

0.545

0.3127

0.3129

MP

Li3TiMn3O8

data_[Li9Ti3Mn9O24] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9070] _cell_length_b [6.112...

1.175

0.056

0.345

0.0594

MP

MnAlF5

data_[Mn2Al2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6372] _cell_length_b [6.3854] _cell_length_c [7.6768] _cel...

4.484

0.009

0.646

0.014

MP

CuH12C3S3IN6

data_[Cu8H96C24S24I8N48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_n...

2.744

0.022

0.5272

0.0285

MP

XeNO3F

data_[Xe4N4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 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 [4.7910] _cell_length_b [9.0931] ...

2.251

0.028

0.4816

0.0345

MP

Li4Ti3Mn4(CoO9)2

data_[Li8Ti6Mn8Co4O36] 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 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 [Pmc2_1] _cell_leng...

0.764

0.076

0.2683

0.0752

MP

Li3TiMn4O8

data_[Li6Ti2Mn8O16] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1140] _cell_length_b [6.136...

0.137

0.075

0.0817

0.0745

MP

Nd2ZnPtO6

data_[Nd4Zn2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5063] _cell_length_b [5....

1.7

0.017

0.4199

0.0232

MP

TaBi3O7

data_[Ta2Bi6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9085] _cell_length_b [3.7706] _cell_length_c [12.9034] _cell...

1.957

0.161

0.4504

0.133

MP

Sb2(SO4)3

data_[Sb16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.0726] _cell_length_b [9.2326] _cell_length_c [25.4540] _ce...

3.462

0.024

0.5825

0.0305