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	Tm2P4O13	data_[Tm8P16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.0032] _cell_length_b [17.4524] _cell_length_c [8.5462] _c...	5.755	0.006	0.7085	0.0101
MP	TaTi9Al3Zn23O48	data_[Ta1Ti9Al3Zn23O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	1.653	0.053	0.4139	0.0569
MP	NaGa3P2(HO3)4	data_[Na4Ga12P8H16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	4.471	0.011	0.6452	0.0164
MP	Cs(SbS2)2	data_[Cs2Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7322] _cell_length_b [7.0346] _cell_length_c [9.8135] _cell_...	1.441	0.0	0.3854	0.0
MP	AuO2F	data_[Au4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [6.9299] _cell_length_b [8.5473] _cell_length_c [4.3493] _cell...	0.96	0.111	0.3075	0.1005
MP	GePtS	data_[Ge4Pt4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.9355] _cell_length_b [5.9706] _cell_length_c [5.9137] _ce...	1.02	0.0	0.3185	0.0
MP	UNi7(BO4)4	data_[U2Ni14B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.5405] _cell_length_b [20.4284...	0.752	0.0	0.2658	0.0
MP	Na2CoH8(CO5)2	data_[Na8Co4H32C8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 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 ...	2.967	0.01	0.5456	0.0152
MP	Ba3Mn2O8	data_[Ba9Mn6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8088] _cell_length_b [5.8088] _cell_length_c [21.7515] _ce...	1.691	0.0	0.4188	0.0
MP	VCdCuO4	data_[V4Cd4Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0890] _cell_length_b [9.2040...	1.117	0.039	0.3354	0.0447
MP	BeH4NF3	data_[Be4H16N4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.8305] _cell_length_b [4.4870] _...	6.091	0.022	0.7229	0.0285
MP	KClO4	data_[K4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0223] _cell_length_b [5.7901] _cell_length_c [7.4181] _cell_...	5.561	0.0	0.6999	0.0
MP	K2Se(SO3)2	data_[K8Se4S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 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 [9.7369] _cell_length_b [6.0497...	2.994	0.058	0.5478	0.061
MP	SiO2	data_[Si36O72] 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 [Pnnm] _cell_length_a [7.5155] _cell_length_b [14.2775] _cell_length_c [18.9216] _cell_angle_alpha [90.0000] _cell...	5.898	0.016	0.7147	0.0221
MP	Na3MgP2HO8	data_[Na3Mg1P2H1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....	4.864	0.0	0.6662	0.0
MP	Ca2VClO4	data_[Ca8V4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3980] _cell_length_b [7.2044...	3.464	0.0	0.5827	0.0
MP	BaO2	data_[Ba2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8754] _cell_length_b [7.9209] _cell_length_c [3.6637] _cell_angle_alpha [90.0000] _cell_ang...	2.112	0.12	0.4673	0.1067
MP	Li3Pr3(TeO6)2	data_[Li24Pr24Te16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7719] _cell_length_b ...	3.128	0.0	0.5582	0.0
MP	Mg9(FeN4)2	data_[Mg18Fe4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9853] _cell_length_b [4.3341] _cell_length_c [7.0063] _c...	0.021	0.137	0.019	0.1179
MP	CdC2S2(N4Cl)2	data_[Cd2C4S4N16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 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...	0.844	0.554	0.285	0.3162
MP	C(SN)2	data_[C8S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1188] _cell_length_b [12.1227] _cell_length_c [9.4948] _cel...	0.626	0.446	0.2371	0.2742
MP	Ca2Mn3Si3H3O14	data_[Ca4Mn6Si6H6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 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_1/m] _cell_length...	1.737	0.008	0.4245	0.0128
MP	N4Cl	data_[N16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5802] _cell_length_b [6.5838] _cell_length_c [6.8533] _cell_angle_alpha [90.0000] _c...	0.231	0.893	0.1201	0.4251
MP	Cs2UP2O9	data_[Cs8U4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [12.7685] _cell_length_b [12.9409...	2.122	0.0	0.4683	0.0
MP	Sn2WO5	data_[Sn16W8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2172] _cell_length_b [14.1066] _cell_length_c [10.8874] _...	2.422	0.032	0.4983	0.0383
MP	Li2MnO2F	data_[Li4Mn2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.8725] _cell_length_b [3.0397] ...	1.708	0.007	0.4209	0.0115
MP	Fe3O4	data_[Fe12O16] 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 [Pmna] _cell_length_a [5.9885] _cell_length_b [6.1168] _cell_length_c [8.5349] _cell_angle_alpha [90.0000] _cell_a...	0.02	0.073	0.0183	0.0729
MP	Al2OsPt	data_[Al4Os2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5988] _cell_length_b [10.2856] _cell_length_c [14.5868] _...	0.192	3.079	0.105	0.7997
MP	Rb3FeO3	data_[Rb12Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8495] _cell_length_b [14.8876] _cell_length_c [6.6703] ...	2.265	0.052	0.483	0.056
MP	Rb2Th7Se15	data_[Rb8Th28Se60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.4757] _cell_length_b [7.9606] _cell_length_c [22.026...	1.344	0.0	0.3713	0.0
MP	Fe19Co5O32	data_[Fe38Co10O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0600] _cell_length_b [12.0425] _cell_length_c [10.3910]...	0.125	0.13	0.0763	0.1133
MP	NaAgO	data_[Na8Ag8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.5984] _cell_length_b [9.5984] _cell_length_c [4.6896] _ce...	1.21	0.0	0.3507	0.0
MP	Sn4H26(Br4O5)3	data_[Sn8H52Br24O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [14.5825] _cell_length_b [9.971...	2.192	0.018	0.4756	0.0243
MP	VGaO3	data_[V4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1358] _cell_length_b [7.8756] _cell_length_c [5.1393] _cell_...	1.605	0.092	0.4077	0.0871
MP	Cd4CN4	data_[Cd16C4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8351] _cell_length_b [3.4209] _cell_length_c [14.8592] _ce...	0.025	0.315	0.0219	0.216
MP	NbSe2SN2ClF6	data_[Nb4Se8S4N8Cl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	2.216	0.104	0.478	0.0957
MP	Si3O	data_[Si24O8] 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 [C2/c] _cell_length_a [18.5249] _cell_length_b [4.2142] _cell_length_c [8.3573] _cell_angle_alpha [90.0000] _cell_a...	0.189	0.445	0.1038	0.2737
MP	KFe3H6(SO7)2	data_[K3Fe9H18S6O42] 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 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 [R-3m] _cell_length_a [7...	1.864	0.001	0.4397	0.0024
MP	Mg30NbZnO32	data_[Mg30Nb1Zn1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5607] _cell_length_b [8...	0.301	0.065	0.1451	0.0667
MP	RbLaSiS4	data_[Rb4La4Si4S16] 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 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.5694] _cell_length_b [6.6...	2.789	0.0	0.531	0.0
MP	Dy2C(NO)2	data_[Dy2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7369] _cell_length_b [3.7369] ...	3.983	0.0	0.6167	0.0
MP	RbZrCu3Se4	data_[Rb1Zr1Cu3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.3489] _cell_length_b [6....	1.544	0.13	0.3996	0.1133
MP	CdPd2Pb	data_[Cd2Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4853] _cell_length_b [11.7728] _cell_length_c [16.6496] ...	0.598	1.56	0.2303	0.5795
MP	LiNi4(PO4)3	data_[Li4Ni16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [7.6837] _cell_length_b [12.9...	3.286	0.097	0.57	0.0907
MP	Bi2O3	data_[Bi64O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9951] _cell_length_b [9.0475] _cell_length_c [37.2263] _cell_angle_alpha [94.5192] _cell_an...	1.684	0.037	0.4179	0.0429
MP	Mg3ZnO4	data_[Mg6Zn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0460] _cell_length_b [8.5534] _cell_length_c [3.0281] _cell...	3.475	0.033	0.5835	0.0392
MP	LiAlAs2	data_[Li16Al16As32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [7.9086] _cell_length_b [11.3234] _cell_length_c [14.2629...	0.014	0.247	0.0138	0.1818
MP	MnOF	data_[Mn2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.8370] _cell_length_b [6.2572] _cell_length_c [3.1868] _cell...	0.156	0.084	0.0901	0.0813
MP	TiV2O7	data_[Ti4V8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [8.7375] _cell_length_b [8.7375] _cell_length_c [8.7375] _cell_...	2.146	0.0	0.4708	0.0
MP	Na3FeC6O17	data_[Na24Fe8C48O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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 [17.0953] _cell_length_b [13...	0.664	0.835	0.246	0.4084
MP	O2	data_[O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3464] _cell_length_b [3.3464] _cell_length_c [11.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...	1.323	0.012	0.3682	0.0176
MP	Y2Mn2O7	data_[Y16Mn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0575] _cell_length_b [10.0575] _cell_length_c [10.0575] ...	0.871	0.0	0.2904	0.0
MP	KB6P(H2O7)2	data_[K4B24P4H16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 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 [P4/ncc] _cell_length_a [...	6.148	0.0	0.7253	0.0
MP	LiBiF4	data_[Li4Bi4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.3656] _cell_length_b [5.3656] _cell_length_c [11.2938] _...	4.847	0.0	0.6654	0.0
MP	CoBi6(SO8)2	data_[Co4Bi24S8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [11.7404] _cell_length_b [5.6649...	1.902	0.009	0.4441	0.014
MP	Li2Mn3CuO8	data_[Li8Mn12Cu4O32] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8227] _cell_length_b [10.07...	0.113	0.054	0.0707	0.0577
MP	Ba2NiWO6	data_[Ba8Ni4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2066] _cell_length_b [8.206...	3.341	0.0	0.574	0.0
MP	Sr2Ca49Mo12N56O3	data_[Sr2Ca49Mo12N56O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	1.901	0.014	0.444	0.0199
MP	Rb2MgH4	data_[Rb8Mg4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2671] _cell_length_b [6.3978] _cell_length_c [11.2369] _ce...	4.006	0.013	0.6181	0.0188
MP	Na8Be3Si9(ClO12)2	data_[Na8Be3Si9Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 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 [P1] _cell_length_a...	3.984	0.038	0.6168	0.0438
MP	CsPbI3	data_[Cs4Pb4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8119] _cell_length_b [4.8787] _cell_length_c [18.2132] _c...	2.518	0.0	0.5072	0.0
MP	Ba2B6H4O13	data_[Ba4B12H8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9705] _cell_length_b [8.8048]...	5.237	0.002	0.6848	0.0042
MP	Sm2Sc2O5	data_[Sm8Sc8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.8863] _cell_length_b [5.6670] _cell_length_c [5.6776] _ce...	0.18	0.132	0.1001	0.1146
MP	BaTeH3(S2O3)2	data_[Ba4Te4H12S16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 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...	1.864	0.667	0.4397	0.3559
MP	Li4Cr2Si4O13	data_[Li16Cr8Si16O52] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.7120] _cell_length_b ...	3.094	0.04	0.5556	0.0456
MP	Fe2CoAs2(H5O7)2	data_[Fe4Co2As4H20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...	1.668	0.032	0.4158	0.0383
MP	LiTbSe2	data_[Li3Tb3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0876] _cell_length_b [4.0876] _cell_length_c [19.5255] _c...	1.501	0.0	0.3938	0.0
MP	Na4Sr2SiP4	data_[Na16Sr8Si4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3479] _cell_length_b [16.12...	0.953	0.0	0.3062	0.0
MP	LiFe2(PO3)5	data_[Li4Fe8P20O60] 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 [Cc] _cell_length_a [7.7219] _cell_length_b [12.3689...	0.532	0.082	0.2135	0.0798
MP	Sb2(S2O7)3	data_[Sb4S12O42] 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 [P-1] _cell_length_a [6.7796] _cell_length_b [9.8434] _cell_length_c [12.9521] _cell...	4.2	0.0	0.6298	0.0
MP	Na5Te2H36AuO28	data_[Na5Te2H36Au1O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...	2.484	0.012	0.5041	0.0176
MP	KTmO2	data_[K3Tm3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4237] _cell_length_b [3.4237] _cell_length_c [18.7156] _cell_...	3.971	0.0	0.616	0.0
MP	Sr2LiIr	data_[Sr4Li2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.1360] _cell_length_b [12.2919] _cell_length_c [17.1303] ...	0.0	1.641	0.0	0.5948
MP	KV2PO8	data_[K8V16P8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8296] _cell_length_b [14.0068] _...	2.243	0.002	0.4808	0.0042
MP	NaSbO6	data_[Na4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.7029] _cell_length_b [8.7029] _cell_length_c [6.8819] _c...	0.295	0.638	0.143	0.3461
MP	Pr2MgS4	data_[Pr16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.1379] _cell_length_b [7.8817] _cell_length_c [13.0528]...	1.379	0.055	0.3765	0.0585
MP	BaNaVS4	data_[Ba4Na4V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5350] _cell_length_b [9.61...	1.5	0.0	0.3936	0.0
MP	LiInP2O7	data_[Li2In2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.9927] _cell_length_b [8.6129...	3.973	0.0	0.6161	0.0
MP	Ga2Ru	data_[Ga16Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.7825] _cell_length_b [8.2845] _cell_length_c [8.7818] _cell_angle_alpha [90.0000] _cell_...	0.129	0.0	0.0781	0.0
MP	VCdNiP2O13	data_[V8Cd8Ni8P16O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Iba2] _cell_length_a...	0.202	0.358	0.109	0.2361
MP	LiFePO4	data_[Li4Fe4P4O16] 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 [Pna2_1] _cell_length_a [8.0883] _cell_length_b [8.53...	3.547	0.083	0.5884	0.0805
MP	K2GaSb2	data_[K16Ga8Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2952] _cell_length_b [10.5501] _cell_length_c [9.2702] _...	1.215	0.0	0.3515	0.0
MP	Li6(CoO2)5	data_[Li6Co5O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4556] _cell_length_b [6.2683] _cell_length_c [8.2454] _cell_...	0.125	0.129	0.0763	0.1127
MP	KEr2Cu3Se5	data_[K4Er8Cu12Se20] 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 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1111] _cell_length_b [14....	1.141	0.004	0.3394	0.0073
MP	K2DyAgCl6	data_[K8Dy4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7228] _cell_length_b [10...	3.634	0.037	0.5943	0.0429
MP	V3O7F	data_[V12O28F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.0664] _cell_length_b [9.9627] _cell_length_c [3.6140] _cell_...	1.387	0.052	0.3777	0.056
MP	Cs2MnS2	data_[Cs8Mn4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4593] _cell_length_b [13.9164] _cell_length_c [6.5293] _cel...	1.192	0.0	0.3478	0.0
MP	Gd2GaSbO7	data_[Gd8Ga4Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2763] _cell_length_b [7.39...	2.377	0.0	0.494	0.0
MP	NaNO3	data_[Na4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1847] _cell_length_b [6.4904] _cell_length_c [8.9322] _cell_an...	2.774	0.013	0.5298	0.0188
MP	AgAsS16N16(O4F3)2	data_[Ag2As2S32N32O16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group...	1.845	0.482	0.4375	0.2887
MP	CaMgB2O5	data_[Ca8Mg8B16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.4038] _cell_length_b [11...	5.444	0.002	0.6945	0.0042
MP	Cu2H3ClO3	data_[Cu16H24Cl8O24] 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 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 [9.2004] _cell_length_b [9.214...	0.263	0.037	0.1319	0.0429
MP	CaTlCl5O7	data_[Ca4Tl4Cl20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0321] _cell_length_b [10...	0.082	0.972	0.0553	0.4468
MP	Tb2Te4O11	data_[Tb8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5272] _cell_length_b [5.1909] _cell_length_c [16.3841] _...	3.25	0.0	0.5673	0.0
MP	TbSI	data_[Tb1S1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5550] _cell_length_b [4.5550] _cell_length_c [5.1160] _cell_...	1.119	0.298	0.3357	0.2078
MP	Ba2ZnN2	data_[Ba4Zn2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2211] _cell_length_b [4.2211] _cell_length_c [13.0550] _c...	0.477	0.0	0.1988	0.0
MP	MnNb4O12	data_[Mn1Nb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1723] _cell_length_b [5.6413] _cell_length_c [7.7367] _cell_...	1.668	0.058	0.4158	0.061
MP	AlH15N5Cl3	data_[Al4H60N20Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6523] _cell_length_b [10....	4.941	0.0	0.6702	0.0
MP	Rb4Ge(PSe3)4	data_[Rb16Ge4P16Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.6012] _cell_length_b ...	1.369	0.0	0.375	0.0
MP	Rb5Mo3O3F14	data_[Rb30Mo18O18F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [20.8091] _cell_length_b [2...	1.177	0.0	0.3453	0.0

MP

Tm2P4O13

data_[Tm8P16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.0032] _cell_length_b [17.4524] _cell_length_c [8.5462] _c...

5.755

0.006

0.7085

0.0101

MP

TaTi9Al3Zn23O48

data_[Ta1Ti9Al3Zn23O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

1.653

0.053

0.4139

0.0569

MP

NaGa3P2(HO3)4

data_[Na4Ga12P8H16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

4.471

0.011

0.6452

0.0164

MP

Cs(SbS2)2

data_[Cs2Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7322] _cell_length_b [7.0346] _cell_length_c [9.8135] _cell_...

1.441

0.0

0.3854

0.0

MP

AuO2F

data_[Au4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [6.9299] _cell_length_b [8.5473] _cell_length_c [4.3493] _cell...

0.96

0.111

0.3075

0.1005

MP

GePtS

data_[Ge4Pt4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.9355] _cell_length_b [5.9706] _cell_length_c [5.9137] _ce...

1.02

0.0

0.3185

0.0

MP

UNi7(BO4)4

data_[U2Ni14B8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.5405] _cell_length_b [20.4284...

0.752

0.0

0.2658

0.0

MP

Na2CoH8(CO5)2

data_[Na8Co4H32C8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 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 ...

2.967

0.01

0.5456

0.0152

MP

Ba3Mn2O8

data_[Ba9Mn6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8088] _cell_length_b [5.8088] _cell_length_c [21.7515] _ce...

1.691

0.0

0.4188

0.0

MP

VCdCuO4

data_[V4Cd4Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0890] _cell_length_b [9.2040...

1.117

0.039

0.3354

0.0447

MP

BeH4NF3

data_[Be4H16N4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.8305] _cell_length_b [4.4870] _...

6.091

0.022

0.7229

0.0285

MP

KClO4

data_[K4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0223] _cell_length_b [5.7901] _cell_length_c [7.4181] _cell_...

5.561

0.0

0.6999

0.0

MP

K2Se(SO3)2

data_[K8Se4S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 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 [9.7369] _cell_length_b [6.0497...

2.994

0.058

0.5478

0.061

MP

SiO2

data_[Si36O72] 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 [Pnnm] _cell_length_a [7.5155] _cell_length_b [14.2775] _cell_length_c [18.9216] _cell_angle_alpha [90.0000] _cell...

5.898

0.016

0.7147

0.0221

MP

Na3MgP2HO8

data_[Na3Mg1P2H1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....

4.864

0.0

0.6662

0.0

MP

Ca2VClO4

data_[Ca8V4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3980] _cell_length_b [7.2044...

3.464

0.0

0.5827

0.0

MP

BaO2

data_[Ba2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8754] _cell_length_b [7.9209] _cell_length_c [3.6637] _cell_angle_alpha [90.0000] _cell_ang...

2.112

0.12

0.4673

0.1067

MP

Li3Pr3(TeO6)2

data_[Li24Pr24Te16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7719] _cell_length_b ...

3.128

0.0

0.5582

0.0

MP

Mg9(FeN4)2

data_[Mg18Fe4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9853] _cell_length_b [4.3341] _cell_length_c [7.0063] _c...

0.021

0.137

0.019

0.1179

MP

CdC2S2(N4Cl)2

data_[Cd2C4S4N16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 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...

0.844

0.554

0.285

0.3162

MP

C(SN)2

data_[C8S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1188] _cell_length_b [12.1227] _cell_length_c [9.4948] _cel...

0.626

0.446

0.2371

0.2742

MP

Ca2Mn3Si3H3O14

data_[Ca4Mn6Si6H6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 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_1/m] _cell_length...

1.737

0.008

0.4245

0.0128

MP

N4Cl

data_[N16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5802] _cell_length_b [6.5838] _cell_length_c [6.8533] _cell_angle_alpha [90.0000] _c...

0.231

0.893

0.1201

0.4251

MP

Cs2UP2O9

data_[Cs8U4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [12.7685] _cell_length_b [12.9409...

2.122

0.0

0.4683

0.0

MP

Sn2WO5

data_[Sn16W8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2172] _cell_length_b [14.1066] _cell_length_c [10.8874] _...

2.422

0.032

0.4983

0.0383

MP

Li2MnO2F

data_[Li4Mn2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.8725] _cell_length_b [3.0397] ...

1.708

0.007

0.4209

0.0115

MP

Fe3O4

data_[Fe12O16] 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 [Pmna] _cell_length_a [5.9885] _cell_length_b [6.1168] _cell_length_c [8.5349] _cell_angle_alpha [90.0000] _cell_a...

0.02

0.073

0.0183

0.0729

MP

Al2OsPt

data_[Al4Os2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5988] _cell_length_b [10.2856] _cell_length_c [14.5868] _...

0.192

3.079

0.105

0.7997

MP

Rb3FeO3

data_[Rb12Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8495] _cell_length_b [14.8876] _cell_length_c [6.6703] ...

2.265

0.052

0.483

0.056

MP

Rb2Th7Se15

data_[Rb8Th28Se60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.4757] _cell_length_b [7.9606] _cell_length_c [22.026...

1.344

0.0

0.3713

0.0

MP

Fe19Co5O32

data_[Fe38Co10O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0600] _cell_length_b [12.0425] _cell_length_c [10.3910]...

0.125

0.13

0.0763

0.1133

MP

NaAgO

data_[Na8Ag8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.5984] _cell_length_b [9.5984] _cell_length_c [4.6896] _ce...

1.21

0.0

0.3507

0.0

MP

Sn4H26(Br4O5)3

data_[Sn8H52Br24O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [14.5825] _cell_length_b [9.971...

2.192

0.018

0.4756

0.0243

MP

VGaO3

data_[V4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1358] _cell_length_b [7.8756] _cell_length_c [5.1393] _cell_...

1.605

0.092

0.4077

0.0871

MP

Cd4CN4

data_[Cd16C4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8351] _cell_length_b [3.4209] _cell_length_c [14.8592] _ce...

0.025

0.315

0.0219

0.216

MP

NbSe2SN2ClF6

data_[Nb4Se8S4N8Cl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

2.216

0.104

0.478

0.0957

MP

Si3O

data_[Si24O8] 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 [C2/c] _cell_length_a [18.5249] _cell_length_b [4.2142] _cell_length_c [8.3573] _cell_angle_alpha [90.0000] _cell_a...

0.189

0.445

0.1038

0.2737

MP

KFe3H6(SO7)2

data_[K3Fe9H18S6O42] 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 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 [R-3m] _cell_length_a [7...

1.864

0.001

0.4397

0.0024

MP

Mg30NbZnO32

data_[Mg30Nb1Zn1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5607] _cell_length_b [8...

0.301

0.065

0.1451

0.0667

MP

RbLaSiS4

data_[Rb4La4Si4S16] 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 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.5694] _cell_length_b [6.6...

2.789

0.0

0.531

0.0

MP

Dy2C(NO)2

data_[Dy2C1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7369] _cell_length_b [3.7369] ...

3.983

0.0

0.6167

0.0

MP

RbZrCu3Se4

data_[Rb1Zr1Cu3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.3489] _cell_length_b [6....

1.544

0.13

0.3996

0.1133

MP

CdPd2Pb

data_[Cd2Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4853] _cell_length_b [11.7728] _cell_length_c [16.6496] ...

0.598

1.56

0.2303

0.5795

MP

LiNi4(PO4)3

data_[Li4Ni16P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [7.6837] _cell_length_b [12.9...

3.286

0.097

0.57

0.0907

MP

Bi2O3

data_[Bi64O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.9951] _cell_length_b [9.0475] _cell_length_c [37.2263] _cell_angle_alpha [94.5192] _cell_an...

1.684

0.037

0.4179

0.0429

MP

Mg3ZnO4

data_[Mg6Zn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0460] _cell_length_b [8.5534] _cell_length_c [3.0281] _cell...

3.475

0.033

0.5835

0.0392

MP

LiAlAs2

data_[Li16Al16As32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [7.9086] _cell_length_b [11.3234] _cell_length_c [14.2629...

0.014

0.247

0.0138

0.1818

MP

MnOF

data_[Mn2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.8370] _cell_length_b [6.2572] _cell_length_c [3.1868] _cell...

0.156

0.084

0.0901

0.0813

MP

TiV2O7

data_[Ti4V8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [8.7375] _cell_length_b [8.7375] _cell_length_c [8.7375] _cell_...

2.146

0.0

0.4708

0.0

MP

Na3FeC6O17

data_[Na24Fe8C48O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 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 [17.0953] _cell_length_b [13...

0.664

0.835

0.246

0.4084

MP

O2

data_[O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3464] _cell_length_b [3.3464] _cell_length_c [11.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_g...

1.323

0.012

0.3682

0.0176

MP

Y2Mn2O7

data_[Y16Mn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0575] _cell_length_b [10.0575] _cell_length_c [10.0575] ...

0.871

0.0

0.2904

0.0

MP

KB6P(H2O7)2

data_[K4B24P4H16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 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 [P4/ncc] _cell_length_a [...

6.148

0.0

0.7253

0.0

MP

LiBiF4

data_[Li4Bi4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.3656] _cell_length_b [5.3656] _cell_length_c [11.2938] _...

4.847

0.0

0.6654

0.0

MP

CoBi6(SO8)2

data_[Co4Bi24S8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [11.7404] _cell_length_b [5.6649...

1.902

0.009

0.4441

0.014

MP

Li2Mn3CuO8

data_[Li8Mn12Cu4O32] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.8227] _cell_length_b [10.07...

0.113

0.054

0.0707

0.0577

MP

Ba2NiWO6

data_[Ba8Ni4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2066] _cell_length_b [8.206...

3.341

0.0

0.574

0.0

MP

Sr2Ca49Mo12N56O3

data_[Sr2Ca49Mo12N56O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

1.901

0.014

0.444

0.0199

MP

Rb2MgH4

data_[Rb8Mg4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2671] _cell_length_b [6.3978] _cell_length_c [11.2369] _ce...

4.006

0.013

0.6181

0.0188

MP

Na8Be3Si9(ClO12)2

data_[Na8Be3Si9Cl2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 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 [P1] _cell_length_a...

3.984

0.038

0.6168

0.0438

MP

CsPbI3

data_[Cs4Pb4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8119] _cell_length_b [4.8787] _cell_length_c [18.2132] _c...

2.518

0.0

0.5072

0.0

MP

Ba2B6H4O13

data_[Ba4B12H8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9705] _cell_length_b [8.8048]...

5.237

0.002

0.6848

0.0042

MP

Sm2Sc2O5

data_[Sm8Sc8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.8863] _cell_length_b [5.6670] _cell_length_c [5.6776] _ce...

0.18

0.132

0.1001

0.1146

MP

BaTeH3(S2O3)2

data_[Ba4Te4H12S16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 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...

1.864

0.667

0.4397

0.3559

MP

Li4Cr2Si4O13

data_[Li16Cr8Si16O52] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.7120] _cell_length_b ...

3.094

0.04

0.5556

0.0456

MP

Fe2CoAs2(H5O7)2

data_[Fe4Co2As4H20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...

1.668

0.032

0.4158

0.0383

MP

LiTbSe2

data_[Li3Tb3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0876] _cell_length_b [4.0876] _cell_length_c [19.5255] _c...

1.501

0.0

0.3938

0.0

MP

Na4Sr2SiP4

data_[Na16Sr8Si4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.3479] _cell_length_b [16.12...

0.953

0.0

0.3062

0.0

MP

LiFe2(PO3)5

data_[Li4Fe8P20O60] 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 [Cc] _cell_length_a [7.7219] _cell_length_b [12.3689...

0.532

0.082

0.2135

0.0798

MP

Sb2(S2O7)3

data_[Sb4S12O42] 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 [P-1] _cell_length_a [6.7796] _cell_length_b [9.8434] _cell_length_c [12.9521] _cell...

4.2

0.0

0.6298

0.0

MP

Na5Te2H36AuO28

data_[Na5Te2H36Au1O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...

2.484

0.012

0.5041

0.0176

MP

KTmO2

data_[K3Tm3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4237] _cell_length_b [3.4237] _cell_length_c [18.7156] _cell_...

3.971

0.0

0.616

0.0

MP

Sr2LiIr

data_[Sr4Li2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.1360] _cell_length_b [12.2919] _cell_length_c [17.1303] ...

0.0

1.641

0.0

0.5948

MP

KV2PO8

data_[K8V16P8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8296] _cell_length_b [14.0068] _...

2.243

0.002

0.4808

0.0042

MP

NaSbO6

data_[Na4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.7029] _cell_length_b [8.7029] _cell_length_c [6.8819] _c...

0.295

0.638

0.143

0.3461

MP

Pr2MgS4

data_[Pr16Mg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.1379] _cell_length_b [7.8817] _cell_length_c [13.0528]...

1.379

0.055

0.3765

0.0585

MP

BaNaVS4

data_[Ba4Na4V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5350] _cell_length_b [9.61...

1.5

0.0

0.3936

0.0

MP

LiInP2O7

data_[Li2In2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.9927] _cell_length_b [8.6129...

3.973

0.0

0.6161

0.0

MP

Ga2Ru

data_[Ga16Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.7825] _cell_length_b [8.2845] _cell_length_c [8.7818] _cell_angle_alpha [90.0000] _cell_...

0.129

0.0

0.0781

0.0

MP

VCdNiP2O13

data_[V8Cd8Ni8P16O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Iba2] _cell_length_a...

0.202

0.358

0.109

0.2361

MP

LiFePO4

data_[Li4Fe4P4O16] 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 [Pna2_1] _cell_length_a [8.0883] _cell_length_b [8.53...

3.547

0.083

0.5884

0.0805

MP

K2GaSb2

data_[K16Ga8Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2952] _cell_length_b [10.5501] _cell_length_c [9.2702] _...

1.215

0.0

0.3515

0.0

MP

Li6(CoO2)5

data_[Li6Co5O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4556] _cell_length_b [6.2683] _cell_length_c [8.2454] _cell_...

0.125

0.129

0.0763

0.1127

MP

KEr2Cu3Se5

data_[K4Er8Cu12Se20] 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 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1111] _cell_length_b [14....

1.141

0.004

0.3394

0.0073

MP

K2DyAgCl6

data_[K8Dy4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7228] _cell_length_b [10...

3.634

0.037

0.5943

0.0429

MP

V3O7F

data_[V12O28F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.0664] _cell_length_b [9.9627] _cell_length_c [3.6140] _cell_...

1.387

0.052

0.3777

0.056

MP

Cs2MnS2

data_[Cs8Mn4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4593] _cell_length_b [13.9164] _cell_length_c [6.5293] _cel...

1.192

0.0

0.3478

0.0

MP

Gd2GaSbO7

data_[Gd8Ga4Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2763] _cell_length_b [7.39...

2.377

0.0

0.494

0.0

MP

NaNO3

data_[Na4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1847] _cell_length_b [6.4904] _cell_length_c [8.9322] _cell_an...

2.774

0.013

0.5298

0.0188

MP

AgAsS16N16(O4F3)2

data_[Ag2As2S32N32O16F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group...

1.845

0.482

0.4375

0.2887

MP

CaMgB2O5

data_[Ca8Mg8B16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.4038] _cell_length_b [11...

5.444

0.002

0.6945

0.0042

MP

Cu2H3ClO3

data_[Cu16H24Cl8O24] 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 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 [9.2004] _cell_length_b [9.214...

0.263

0.037

0.1319

0.0429

MP

CaTlCl5O7

data_[Ca4Tl4Cl20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0321] _cell_length_b [10...

0.082

0.972

0.0553

0.4468

MP

Tb2Te4O11

data_[Tb8Te16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5272] _cell_length_b [5.1909] _cell_length_c [16.3841] _...

3.25

0.0

0.5673

0.0

MP

TbSI

data_[Tb1S1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5550] _cell_length_b [4.5550] _cell_length_c [5.1160] _cell_...

1.119

0.298

0.3357

0.2078

MP

Ba2ZnN2

data_[Ba4Zn2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2211] _cell_length_b [4.2211] _cell_length_c [13.0550] _c...

0.477

0.0

0.1988

0.0

MP

MnNb4O12

data_[Mn1Nb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1723] _cell_length_b [5.6413] _cell_length_c [7.7367] _cell_...

1.668

0.058

0.4158

0.061

MP

AlH15N5Cl3

data_[Al4H60N20Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6523] _cell_length_b [10....

4.941

0.0

0.6702

0.0

MP

Rb4Ge(PSe3)4

data_[Rb16Ge4P16Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.6012] _cell_length_b ...

1.369

0.0

0.375

0.0

MP

Rb5Mo3O3F14

data_[Rb30Mo18O18F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [20.8091] _cell_length_b [2...

1.177

0.0

0.3453

0.0