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	Na2Fe3(PO4)3	data_[Na8Fe12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1330] _cell_length_b [5...	1.638	0.016	0.412	0.0221
MP	LiSbO2	data_[Li4Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0609] _cell_length_b [8.8777] _cell_length_c [5.3566] _cell...	2.183	0.039	0.4747	0.0447
MP	Ba3Cr2O8	data_[Ba12Cr8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.8396] _cell_length_b [5.8461] _cell_length_c [10.1305] _ce...	1.074	0.0	0.328	0.0
MP	KAs	data_[K8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5613] _cell_length_b [6.8035] _cell_length_c [11.7616] _cell_angle_alpha [90.0000] _c...	0.669	0.0	0.2472	0.0
MP	Li9Mn20O40	data_[Li9Mn20O40] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7646] _cell_length_b [10.1815] _cell_length_c [10.2004] _ce...	0.5	0.01	0.205	0.0152
MP	LiBi2(PO4)3	data_[Li4Bi8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.1711] _cell_length_b [9.2592]...	0.244	0.077	0.125	0.076
MP	Zn3BPO7	data_[Zn18B6P6O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.5446] _cell_length_b [8.5446] ...	3.071	0.017	0.5538	0.0232
MP	Cd3Si2Pb3O10	data_[Cd3Si2Pb3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.4055] _cell_length_b [7.40...	1.393	0.088	0.3785	0.0842
MP	Lu3O2F5	data_[Lu12O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5335] _cell_length_b [17.0140] _cell_length_c [5.2747] _cel...	5.602	0.0	0.7017	0.0
MP	BeSnAs2	data_[Be4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6558] _cell_length_b [5.6558] _cell_length_c [11.3592] _...	0.694	0.0	0.2529	0.0
MP	Ca2V2O9	data_[Ca4V4O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6455] _cell_length_b [8.4949] _cell_length_c [8.5094] _cell_a...	0.06	0.287	0.0434	0.2024
MP	B3H3SeO9	data_[B24H24Se8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.9278] _cell_length_b [8.959...	3.336	0.024	0.5736	0.0305
MP	Fe6OF11	data_[Fe12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1835] _cell_length_b [6.8713] _cell_length_c [20.3742] _cel...	1.623	0.044	0.4101	0.0492
MP	Zn(BH4)2	data_[Zn2B4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2330] _cell_length_b [4.9844] _cell_length_c [8.1609] _cel...	4.296	0.029	0.6354	0.0354
MP	K2NaInI6	data_[K8Na4In4I24] 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 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1369] _cell_length_b [12.1...	0.683	0.097	0.2504	0.0907
MP	Ca13Si10(O17F5)2	data_[Ca13Si10O34F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4028] _cell_length_b [9.40...	0.058	0.213	0.0423	0.1634
MP	KUN3O11	data_[K4U4N12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 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 [13.8138] _cell_length_b [9.7856] ...	2.326	0.0	0.489	0.0
MP	CsLaCdTe3	data_[Cs4La4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7161] _cell_length_b [17...	1.73	0.0	0.4236	0.0
MP	Si2AuN3	data_[Si8Au4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.6082] _cell_length_b [5.6201] _cell_length_c [5.0482] _c...	1.73	0.331	0.4236	0.2236
MP	K3VMo3H4O15	data_[K12V4Mo12H16O60] 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 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a ...	2.951	0.024	0.5443	0.0305
MP	VF5	data_[V8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7485] _cell_length_b [5.5259] _cell_length_c [17.4041] _cell_angle_alpha [90.0000] _cell_ang...	3.018	0.0	0.5496	0.0
MP	CsCr5S8	data_[Cs2Cr10S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1073] _cell_length_b [3.5254] _cell_length_c [8.8412] _c...	0.308	0.0	0.1474	0.0
MP	Ce2W4S3O14	data_[Ce8W16S12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 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 [16.0380] _cell_length_b [7.203...	0.003	1.015	0.004	0.4581
MP	Ba3SbP	data_[Ba3Sb1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1132] _cell_length_b [6.1132] _cell_length_c [6.1132] _cel...	0.299	0.157	0.1444	0.1305
MP	Sm3Sc2Al3O12	data_[Sm24Sc16Al24O96] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.5816] _cell_length_b ...	4.316	0.0	0.6365	0.0
MP	Sm11(In3Ge2)2	data_[Sm44In24Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.8174] _cell_length_b [11.8174] _cell_length_c [16.5...	0.022	0.0	0.0198	0.0
MP	MnCrO4	data_[Mn4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7041] _cell_length_b [6.3560] _cell_length_c [5.1077] _ce...	1.235	0.112	0.3546	0.1012
MP	Sr2UO5	data_[Sr8U4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1656] _cell_length_b [5.7256] _cell_length_c [12.0259] _ce...	2.169	0.0	0.4732	0.0
MP	Ca4Sb2S	data_[Ca16Sb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1728] _cell_length_b [9.1728] _cell_length_c [9.5403] _ce...	1.082	0.071	0.3294	0.0714
MP	Na2Cu5(Si2O7)2	data_[Na2Cu5Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8341] _cell_length_b [7.926...	0.458	0.055	0.1935	0.0585
MP	TiSnPt	data_[Ti4Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2318] _cell_length_b [6.2318] _cell_length_c [6.2318] _c...	0.791	0.0	0.2741	0.0
MP	H4CS(NO)3	data_[H32C8S8N24O24] 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 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 [11...	3.322	0.395	0.5726	0.2526
MP	Rb2HPd(CN)4	data_[Rb8H4Pd4C16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a ...	2.949	0.308	0.5442	0.2127
MP	Dy4(B2O5)3	data_[Dy16B24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7531] _cell_length_b [4.4070] _cell_length_c [18.9683] _c...	5.451	0.02	0.6948	0.0264
MP	AsPCl3OF5	data_[As4P4Cl12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	4.569	0.062	0.6506	0.0643
MP	SrUO4	data_[Sr4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5909] _cell_length_b [8.0366] _cell_length_c [8.1886] _cell_...	2.086	0.022	0.4645	0.0285
MP	Bi2TeI	data_[Bi12Te6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4368] _cell_length_b [4.4368] _cell_length_c [57.3982] _ce...	0.168	0.039	0.0951	0.0447
MP	K3CaPCO7	data_[K6Ca2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...	4.479	0.0	0.6457	0.0
MP	Na6Li2Y3Zr3P6(CO17)2	data_[Na12Li4Y6Zr6P12C4O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 ...	0.305	0.015	0.1464	0.021
MP	Li9Mn2Co5O16	data_[Li9Mn2Co5O16] 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 [P1] _cell_length_a [5.8274] _cell_length_b [5.8766...	0.937	0.059	0.3032	0.0618
MP	Fe4Co(BiO3)5	data_[Fe4Co1Bi5O15] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7949] _cell_length_b [6.3421...	1.082	0.041	0.3294	0.0465
MP	Mg7As6(HO6)4	data_[Mg7As6H4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 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 [6.8348] _cell_length_b [8.4479]...	3.076	0.152	0.5542	0.1274
MP	K2CdH4(SeO5)2	data_[K4Cd2H8Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6...	2.983	0.0	0.5469	0.0
MP	Sb2P3(HO3)3	data_[Sb4P6H6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 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 [7.3751] _cell_length_b [8.5312] _...	3.908	0.021	0.612	0.0275
MP	Sr3VN3	data_[Sr6V2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.7621] _cell_length_b [7.7621] _cell_length_c [5.3950] _cell...	0.337	0.07	0.157	0.0706
MP	KLaC4O11	data_[K2La2C8O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6075] _cell_length_b [7.7657] _...	0.728	0.735	0.2605	0.378
MP	K30Ga9Sb19	data_[K180Ga54Sb114] 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 [R-3] _cell_length_a [31.3008] _cell_length_b [31.3008] _cell_length_c [16.4886...	0.31	0.0	0.1481	0.0
MP	V2Hg2O7	data_[V8Hg8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3093] _cell_length_b [3.6944] _cell_length_c [21.8887] _cell...	1.442	0.0	0.3856	0.0
MP	KNb2(PS6)2	data_[K8Nb16P16S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [13.3649] _cell_length_b [16.15...	0.001	0.0	0.0017	0.0
MP	BaSi2O5	data_[Ba4Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7244] _cell_length_b [7.7919] _cell_length_c [4.7081] _ce...	4.758	0.0	0.6607	0.0
MP	CoTe2O5	data_[Co8Te16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nbc] _cell_length_a [8.7270] _cell_length_b [8.7270] _cell_length_c [12.9859...	2.368	0.041	0.4931	0.0465
MP	Cs2BaBr4	data_[Cs8Ba4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.3648] _cell_length_b [10.3648] _cell_length_c [10.7725...	4.162	0.037	0.6275	0.0429
MP	Ta2H4O7	data_[Ta16H32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3977] _cell_length_b [10.3977] _cell_length_c [10.3977] ...	0.379	0.529	0.1702	0.3069
MP	GeF4	data_[Ge2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [5.6589] _cell_length_b [5.6589] _cell_length_c [5.6589] _cell_angle_alpha [90.0000] _cell_an...	5.501	0.0	0.6971	0.0
MP	KNaTiH2O3F4	data_[K4Na4Ti4H8O12F16] 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 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...	2.655	0.023	0.5195	0.0295
MP	CrFeO4	data_[Cr8Fe8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0284] _cell_length_b [9.1622] _cell_length_c [6.8338] _ce...	0.771	0.129	0.2698	0.1127
MP	Li6MnCrP2(CO7)2	data_[Li6Mn1Cr1P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	2.409	0.062	0.497	0.0643
MP	Li2NbCr3O8	data_[Li4Nb2Cr6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9871] _cell_length_b [5....	1.944	0.0	0.4489	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 [Pa-3] _cell_length_a [7.0581] _cell_length_b [7.0581] _cell_length_c [7.0581] _cell_angle_alpha [90.0000] _cell_a...	0.46	0.174	0.194	0.1408
MP	Sr4LaCl11	data_[Sr8La2Cl22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0177] _cell_length_b [5.0247] _cell_length_c [35.6686] _ce...	2.314	0.098	0.4879	0.0914
MP	KIO3	data_[K4I4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7882] _cell_length_b [7.7915] _cell_length_c [7.7909] _cell_angl...	2.787	0.0	0.5308	0.0
MP	ZnB3H3O7	data_[Zn4B12H12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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/c] _cell_length_a [6.9405] _cell_length_b [9.97...	4.678	0.008	0.6565	0.0128
MP	BaF2	data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2831] _cell_length_b [6.2831] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_an...	6.603	0.0	0.7434	0.0
MP	Ba3GeS5	data_[Ba12Ge4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2101] _cell_length_b [9.6684] _cell_length_c [8.7425] _c...	2.063	0.0	0.462	0.0
MP	Fe3OF5	data_[Fe6O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8497] _cell_length_b [3.1921] _cell_length_c [14.4753] _cell...	1.43	0.05	0.3839	0.0544
MP	Fe(NF2)3	data_[Fe1N3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9431] _cell_length_b [6.1691] _cell_length_c [6.3273] _cell_ang...	1.573	0.92	0.4035	0.4326
MP	Co3Sb4(OF)6	data_[Co6Sb8O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.3127] _cell_length_b [8.31...	2.343	0.02	0.4907	0.0264
MP	CsSbClF3	data_[Cs8Sb8Cl8F24] 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 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [9.9566] _cell_length_b [9.9...	3.66	0.0	0.596	0.0
MP	Li2MnCl4	data_[Li8Mn4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5132] _cell_length_b [7.5304] _cell_length_c [10.4341] _...	1.927	0.0	0.447	0.0
MP	Sm3MoO7	data_[Sm12Mo4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.5939] _cell_length_b [7.6393] _cell_length_c [10.72...	1.764	0.0	0.4278	0.0
MP	Mn3Co3(CuO8)2	data_[Mn6Co6Cu4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8204] _cell_length_b [5.6831...	0.069	0.089	0.0484	0.0849
MP	ZrTi2(PbO3)3	data_[Zr1Ti2Pb3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9900] _cell_length_b [11.86...	2.083	0.021	0.4642	0.0275
MP	Ta2Tl4Se11	data_[Ta4Tl8Se22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2848] _cell_length_b [9.4010] _cell_length_c [14.1269] _c...	1.159	0.0	0.3424	0.0
MP	DyI3	data_[Dy2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.5938] _cell_length_b [11.5938] _cell_length_c [3.9927] _cell_angle_alpha [90.0000] _ce...	2.172	0.0	0.4735	0.0
MP	PH3O4	data_[P4H12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8102] _cell_length_b [5.1969] _cell_length_c [10.8522] _cel...	5.642	0.028	0.7035	0.0345
MP	K2EuF5	data_[K8Eu4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1745] _cell_length_b [7.6001] _cell_length_c [6.7326] _cell...	0.159	0.0	0.0913	0.0
MP	Li4Ti3Mn4(FeO9)2	data_[Li8Ti6Mn8Fe4O36] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_leng...	0.709	0.077	0.2563	0.076
MP	AlF3	data_[Al6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0344] _cell_length_b [5.0344] _cell_length_c [12.6166] _cell_angle_alpha [90.0000] _cell_a...	7.601	0.0	0.7793	0.0
MP	LiFe(SeO3)2	data_[Li8Fe8Se16O48] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.8486] _cell_length_b [1...	2.66	0.0	0.5199	0.0
MP	Rb3ErO3	data_[Rb12Er4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9780] _cell_length_b [7.3614] _cell_length_c [11.7284] ...	2.469	0.005	0.5027	0.0088
MP	Rb2Mn(PS3)2	data_[Rb4Mn2P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1831] _cell_length_b [12.5...	0.235	0.0	0.1216	0.0
MP	Na3MoCl6	data_[Na6Mo2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9527] _cell_length_b [6.9527] _cell_length_c [12.3237] ...	1.723	0.0	0.4227	0.0
MP	Na4Si2Te5	data_[Na32Si16Te40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.2484] _cell_length_b [12.9676] _cell_length_c [15.0...	1.93	0.0	0.4473	0.0
MP	Ba3SrNb2O9	data_[Ba6Sr2Nb4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.1508] _cell_length_b [6....	3.1	0.0	0.556	0.0
MP	Sr2LiLaTi4O12	data_[Sr4Li2La2Ti8O24] 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 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_leng...	1.837	0.058	0.4365	0.061
MP	Ba2SiTe4	data_[Ba4Si2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6529] _cell_length_b [7.6862] _cell_length_c [9.7372] _...	1.103	0.0	0.333	0.0
MP	KInS2	data_[K16In16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2026] _cell_length_b [11.2006] _cell_length_c [15.2465] _...	2.014	0.0	0.4567	0.0
MP	FePCl8	data_[Fe4P4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3378] _cell_length_b [13.9698] _cell_length_c [14.4019] _c...	1.477	0.0	0.3905	0.0
MP	ZnH6C2(SO3)2	data_[Zn4H24C8S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 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 [Cc] _cell_length_a [8.4...	3.751	0.32	0.602	0.2184
MP	I5N2	data_[I10N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.8539] _cell_length_b [8.8539] _cell_length_c [8.9968] _cell_angle_alpha [90.0000] _cell_an...	0.161	0.885	0.0922	0.4229
MP	RbPPbS4	data_[Rb4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5578] _cell_length_b [...	2.37	0.0	0.4933	0.0
MP	SrTe	data_[Sr1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [4.0879] _cell_angle_alpha [90.0000] _cell_...	0.47	0.242	0.1968	0.1792
MP	CsK2Mn3P4ClO14	data_[Cs2K4Mn6P8Cl2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.61	0.0	0.5927	0.0
MP	H6CSN4	data_[H24C4S4N16] 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 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 [4.7740] _cell_length_b [15.7124...	3.489	0.169	0.5844	0.1378
MP	LuNiBi	data_[Lu4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4019] _cell_length_b [6.4019] _cell_length_c [6.4019] _c...	0.013	0.0	0.013	0.0
MP	Y7HoO12	data_[Y28Ho4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [10.6844] _cell_length_b [10.6849] _cell_length_c [10.68...	4.208	0.001	0.6302	0.0024
MP	RbBa2Br5	data_[Rb4Ba8Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9145] _cell_length_b [8.8247] _cell_length_c [14.1388]...	4.364	0.0	0.6392	0.0
MP	CsYHgSe3	data_[Cs4Y4Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3083] _cell_length_b [16.4...	1.395	0.0	0.3788	0.0
MP	GaAs	data_[Ga2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [6.6796] _cell_angle_alpha [90.0000] _cell...	0.224	0.005	0.1175	0.0088
MP	Li2NiO2F	data_[Li8Ni4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1406] _cell_length_b [2.8244]...	0.475	0.001	0.1982	0.0024

MP

Na2Fe3(PO4)3

data_[Na8Fe12P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1330] _cell_length_b [5...

1.638

0.016

0.412

0.0221

MP

LiSbO2

data_[Li4Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0609] _cell_length_b [8.8777] _cell_length_c [5.3566] _cell...

2.183

0.039

0.4747

0.0447

MP

Ba3Cr2O8

data_[Ba12Cr8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.8396] _cell_length_b [5.8461] _cell_length_c [10.1305] _ce...

1.074

0.0

0.328

0.0

MP

KAs

data_[K8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5613] _cell_length_b [6.8035] _cell_length_c [11.7616] _cell_angle_alpha [90.0000] _c...

0.669

0.0

0.2472

0.0

MP

Li9Mn20O40

data_[Li9Mn20O40] 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 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.7646] _cell_length_b [10.1815] _cell_length_c [10.2004] _ce...

0.5

0.01

0.205

0.0152

MP

LiBi2(PO4)3

data_[Li4Bi8P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [9.1711] _cell_length_b [9.2592]...

0.244

0.077

0.125

0.076

MP

Zn3BPO7

data_[Zn18B6P6O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.5446] _cell_length_b [8.5446] ...

3.071

0.017

0.5538

0.0232

MP

Cd3Si2Pb3O10

data_[Cd3Si2Pb3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.4055] _cell_length_b [7.40...

1.393

0.088

0.3785

0.0842

MP

Lu3O2F5

data_[Lu12O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5335] _cell_length_b [17.0140] _cell_length_c [5.2747] _cel...

5.602

0.0

0.7017

0.0

MP

BeSnAs2

data_[Be4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6558] _cell_length_b [5.6558] _cell_length_c [11.3592] _...

0.694

0.0

0.2529

0.0

MP

Ca2V2O9

data_[Ca4V4O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6455] _cell_length_b [8.4949] _cell_length_c [8.5094] _cell_a...

0.06

0.287

0.0434

0.2024

MP

B3H3SeO9

data_[B24H24Se8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.9278] _cell_length_b [8.959...

3.336

0.024

0.5736

0.0305

MP

Fe6OF11

data_[Fe12O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1835] _cell_length_b [6.8713] _cell_length_c [20.3742] _cel...

1.623

0.044

0.4101

0.0492

MP

Zn(BH4)2

data_[Zn2B4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2330] _cell_length_b [4.9844] _cell_length_c [8.1609] _cel...

4.296

0.029

0.6354

0.0354

MP

K2NaInI6

data_[K8Na4In4I24] 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 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1369] _cell_length_b [12.1...

0.683

0.097

0.2504

0.0907

MP

Ca13Si10(O17F5)2

data_[Ca13Si10O34F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4028] _cell_length_b [9.40...

0.058

0.213

0.0423

0.1634

MP

KUN3O11

data_[K4U4N12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 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 [13.8138] _cell_length_b [9.7856] ...

2.326

0.0

0.489

0.0

MP

CsLaCdTe3

data_[Cs4La4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.7161] _cell_length_b [17...

1.73

0.0

0.4236

0.0

MP

Si2AuN3

data_[Si8Au4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.6082] _cell_length_b [5.6201] _cell_length_c [5.0482] _c...

1.73

0.331

0.4236

0.2236

MP

K3VMo3H4O15

data_[K12V4Mo12H16O60] 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 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a ...

2.951

0.024

0.5443

0.0305

MP

VF5

data_[V8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7485] _cell_length_b [5.5259] _cell_length_c [17.4041] _cell_angle_alpha [90.0000] _cell_ang...

3.018

0.0

0.5496

0.0

MP

CsCr5S8

data_[Cs2Cr10S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1073] _cell_length_b [3.5254] _cell_length_c [8.8412] _c...

0.308

0.0

0.1474

0.0

MP

Ce2W4S3O14

data_[Ce8W16S12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 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 [16.0380] _cell_length_b [7.203...

0.003

1.015

0.004

0.4581

MP

Ba3SbP

data_[Ba3Sb1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1132] _cell_length_b [6.1132] _cell_length_c [6.1132] _cel...

0.299

0.157

0.1444

0.1305

MP

Sm3Sc2Al3O12

data_[Sm24Sc16Al24O96] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.5816] _cell_length_b ...

4.316

0.0

0.6365

0.0

MP

Sm11(In3Ge2)2

data_[Sm44In24Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.8174] _cell_length_b [11.8174] _cell_length_c [16.5...

0.022

0.0

0.0198

0.0

MP

MnCrO4

data_[Mn4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7041] _cell_length_b [6.3560] _cell_length_c [5.1077] _ce...

1.235

0.112

0.3546

0.1012

MP

Sr2UO5

data_[Sr8U4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1656] _cell_length_b [5.7256] _cell_length_c [12.0259] _ce...

2.169

0.0

0.4732

0.0

MP

Ca4Sb2S

data_[Ca16Sb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1728] _cell_length_b [9.1728] _cell_length_c [9.5403] _ce...

1.082

0.071

0.3294

0.0714

MP

Na2Cu5(Si2O7)2

data_[Na2Cu5Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8341] _cell_length_b [7.926...

0.458

0.055

0.1935

0.0585

MP

TiSnPt

data_[Ti4Sn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2318] _cell_length_b [6.2318] _cell_length_c [6.2318] _c...

0.791

0.0

0.2741

0.0

MP

H4CS(NO)3

data_[H32C8S8N24O24] 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 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 [11...

3.322

0.395

0.5726

0.2526

MP

Rb2HPd(CN)4

data_[Rb8H4Pd4C16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a ...

2.949

0.308

0.5442

0.2127

MP

Dy4(B2O5)3

data_[Dy16B24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7531] _cell_length_b [4.4070] _cell_length_c [18.9683] _c...

5.451

0.02

0.6948

0.0264

MP

AsPCl3OF5

data_[As4P4Cl12O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

4.569

0.062

0.6506

0.0643

MP

SrUO4

data_[Sr4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5909] _cell_length_b [8.0366] _cell_length_c [8.1886] _cell_...

2.086

0.022

0.4645

0.0285

MP

Bi2TeI

data_[Bi12Te6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4368] _cell_length_b [4.4368] _cell_length_c [57.3982] _ce...

0.168

0.039

0.0951

0.0447

MP

K3CaPCO7

data_[K6Ca2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...

4.479

0.0

0.6457

0.0

MP

Na6Li2Y3Zr3P6(CO17)2

data_[Na12Li4Y6Zr6P12C4O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 ...

0.305

0.015

0.1464

0.021

MP

Li9Mn2Co5O16

data_[Li9Mn2Co5O16] 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 [P1] _cell_length_a [5.8274] _cell_length_b [5.8766...

0.937

0.059

0.3032

0.0618

MP

Fe4Co(BiO3)5

data_[Fe4Co1Bi5O15] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7949] _cell_length_b [6.3421...

1.082

0.041

0.3294

0.0465

MP

Mg7As6(HO6)4

data_[Mg7As6H4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 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 [6.8348] _cell_length_b [8.4479]...

3.076

0.152

0.5542

0.1274

MP

K2CdH4(SeO5)2

data_[K4Cd2H8Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6...

2.983

0.0

0.5469

0.0

MP

Sb2P3(HO3)3

data_[Sb4P6H6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 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 [7.3751] _cell_length_b [8.5312] _...

3.908

0.021

0.612

0.0275

MP

Sr3VN3

data_[Sr6V2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.7621] _cell_length_b [7.7621] _cell_length_c [5.3950] _cell...

0.337

0.07

0.157

0.0706

MP

KLaC4O11

data_[K2La2C8O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6075] _cell_length_b [7.7657] _...

0.728

0.735

0.2605

0.378

MP

K30Ga9Sb19

data_[K180Ga54Sb114] 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 [R-3] _cell_length_a [31.3008] _cell_length_b [31.3008] _cell_length_c [16.4886...

0.31

0.0

0.1481

0.0

MP

V2Hg2O7

data_[V8Hg8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3093] _cell_length_b [3.6944] _cell_length_c [21.8887] _cell...

1.442

0.0

0.3856

0.0

MP

KNb2(PS6)2

data_[K8Nb16P16S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [13.3649] _cell_length_b [16.15...

0.001

0.0

0.0017

0.0

MP

BaSi2O5

data_[Ba4Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.7244] _cell_length_b [7.7919] _cell_length_c [4.7081] _ce...

4.758

0.0

0.6607

0.0

MP

CoTe2O5

data_[Co8Te16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nbc] _cell_length_a [8.7270] _cell_length_b [8.7270] _cell_length_c [12.9859...

2.368

0.041

0.4931

0.0465

MP

Cs2BaBr4

data_[Cs8Ba4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.3648] _cell_length_b [10.3648] _cell_length_c [10.7725...

4.162

0.037

0.6275

0.0429

MP

Ta2H4O7

data_[Ta16H32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3977] _cell_length_b [10.3977] _cell_length_c [10.3977] ...

0.379

0.529

0.1702

0.3069

MP

GeF4

data_[Ge2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [5.6589] _cell_length_b [5.6589] _cell_length_c [5.6589] _cell_angle_alpha [90.0000] _cell_an...

5.501

0.0

0.6971

0.0

MP

KNaTiH2O3F4

data_[K4Na4Ti4H8O12F16] 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 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_n...

2.655

0.023

0.5195

0.0295

MP

CrFeO4

data_[Cr8Fe8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0284] _cell_length_b [9.1622] _cell_length_c [6.8338] _ce...

0.771

0.129

0.2698

0.1127

MP

Li6MnCrP2(CO7)2

data_[Li6Mn1Cr1P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

2.409

0.062

0.497

0.0643

MP

Li2NbCr3O8

data_[Li4Nb2Cr6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9871] _cell_length_b [5....

1.944

0.0

0.4489

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 [Pa-3] _cell_length_a [7.0581] _cell_length_b [7.0581] _cell_length_c [7.0581] _cell_angle_alpha [90.0000] _cell_a...

0.46

0.174

0.194

0.1408

MP

Sr4LaCl11

data_[Sr8La2Cl22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0177] _cell_length_b [5.0247] _cell_length_c [35.6686] _ce...

2.314

0.098

0.4879

0.0914

MP

KIO3

data_[K4I4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.7882] _cell_length_b [7.7915] _cell_length_c [7.7909] _cell_angl...

2.787

0.0

0.5308

0.0

MP

ZnB3H3O7

data_[Zn4B12H12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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/c] _cell_length_a [6.9405] _cell_length_b [9.97...

4.678

0.008

0.6565

0.0128

MP

BaF2

data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2831] _cell_length_b [6.2831] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_an...

6.603

0.0

0.7434

0.0

MP

Ba3GeS5

data_[Ba12Ge4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.2101] _cell_length_b [9.6684] _cell_length_c [8.7425] _c...

2.063

0.0

0.462

0.0

MP

Fe3OF5

data_[Fe6O2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8497] _cell_length_b [3.1921] _cell_length_c [14.4753] _cell...

1.43

0.05

0.3839

0.0544

MP

Fe(NF2)3

data_[Fe1N3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9431] _cell_length_b [6.1691] _cell_length_c [6.3273] _cell_ang...

1.573

0.92

0.4035

0.4326

MP

Co3Sb4(OF)6

data_[Co6Sb8O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.3127] _cell_length_b [8.31...

2.343

0.02

0.4907

0.0264

MP

CsSbClF3

data_[Cs8Sb8Cl8F24] 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 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [9.9566] _cell_length_b [9.9...

3.66

0.0

0.596

0.0

MP

Li2MnCl4

data_[Li8Mn4Cl16] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5132] _cell_length_b [7.5304] _cell_length_c [10.4341] _...

1.927

0.0

0.447

0.0

MP

Sm3MoO7

data_[Sm12Mo4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.5939] _cell_length_b [7.6393] _cell_length_c [10.72...

1.764

0.0

0.4278

0.0

MP

Mn3Co3(CuO8)2

data_[Mn6Co6Cu4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8204] _cell_length_b [5.6831...

0.069

0.089

0.0484

0.0849

MP

ZrTi2(PbO3)3

data_[Zr1Ti2Pb3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9900] _cell_length_b [11.86...

2.083

0.021

0.4642

0.0275

MP

Ta2Tl4Se11

data_[Ta4Tl8Se22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2848] _cell_length_b [9.4010] _cell_length_c [14.1269] _c...

1.159

0.0

0.3424

0.0

MP

DyI3

data_[Dy2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [11.5938] _cell_length_b [11.5938] _cell_length_c [3.9927] _cell_angle_alpha [90.0000] _ce...

2.172

0.0

0.4735

0.0

MP

PH3O4

data_[P4H12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8102] _cell_length_b [5.1969] _cell_length_c [10.8522] _cel...

5.642

0.028

0.7035

0.0345

MP

K2EuF5

data_[K8Eu4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1745] _cell_length_b [7.6001] _cell_length_c [6.7326] _cell...

0.159

0.0

0.0913

0.0

MP

Li4Ti3Mn4(FeO9)2

data_[Li8Ti6Mn8Fe4O36] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_leng...

0.709

0.077

0.2563

0.076

MP

AlF3

data_[Al6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0344] _cell_length_b [5.0344] _cell_length_c [12.6166] _cell_angle_alpha [90.0000] _cell_a...

7.601

0.0

0.7793

0.0

MP

LiFe(SeO3)2

data_[Li8Fe8Se16O48] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.8486] _cell_length_b [1...

2.66

0.0

0.5199

0.0

MP

Rb3ErO3

data_[Rb12Er4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9780] _cell_length_b [7.3614] _cell_length_c [11.7284] ...

2.469

0.005

0.5027

0.0088

MP

Rb2Mn(PS3)2

data_[Rb4Mn2P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1831] _cell_length_b [12.5...

0.235

0.0

0.1216

0.0

MP

Na3MoCl6

data_[Na6Mo2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9527] _cell_length_b [6.9527] _cell_length_c [12.3237] ...

1.723

0.0

0.4227

0.0

MP

Na4Si2Te5

data_[Na32Si16Te40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.2484] _cell_length_b [12.9676] _cell_length_c [15.0...

1.93

0.0

0.4473

0.0

MP

Ba3SrNb2O9

data_[Ba6Sr2Nb4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.1508] _cell_length_b [6....

3.1

0.0

0.556

0.0

MP

Sr2LiLaTi4O12

data_[Sr4Li2La2Ti8O24] 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 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_leng...

1.837

0.058

0.4365

0.061

MP

Ba2SiTe4

data_[Ba4Si2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6529] _cell_length_b [7.6862] _cell_length_c [9.7372] _...

1.103

0.0

0.333

0.0

MP

KInS2

data_[K16In16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2026] _cell_length_b [11.2006] _cell_length_c [15.2465] _...

2.014

0.0

0.4567

0.0

MP

FePCl8

data_[Fe4P4Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.3378] _cell_length_b [13.9698] _cell_length_c [14.4019] _c...

1.477

0.0

0.3905

0.0

MP

ZnH6C2(SO3)2

data_[Zn4H24C8S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 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 [Cc] _cell_length_a [8.4...

3.751

0.32

0.602

0.2184

MP

I5N2

data_[I10N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.8539] _cell_length_b [8.8539] _cell_length_c [8.9968] _cell_angle_alpha [90.0000] _cell_an...

0.161

0.885

0.0922

0.4229

MP

RbPPbS4

data_[Rb4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.5578] _cell_length_b [...

2.37

0.0

0.4933

0.0

MP

SrTe

data_[Sr1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [4.0879] _cell_angle_alpha [90.0000] _cell_...

0.47

0.242

0.1968

0.1792

MP

CsK2Mn3P4ClO14

data_[Cs2K4Mn6P8Cl2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.61

0.0

0.5927

0.0

MP

H6CSN4

data_[H24C4S4N16] 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 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 [4.7740] _cell_length_b [15.7124...

3.489

0.169

0.5844

0.1378

MP

LuNiBi

data_[Lu4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4019] _cell_length_b [6.4019] _cell_length_c [6.4019] _c...

0.013

0.0

0.013

0.0

MP

Y7HoO12

data_[Y28Ho4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_12_12_1] _cell_length_a [10.6844] _cell_length_b [10.6849] _cell_length_c [10.68...

4.208

0.001

0.6302

0.0024

MP

RbBa2Br5

data_[Rb4Ba8Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9145] _cell_length_b [8.8247] _cell_length_c [14.1388]...

4.364

0.0

0.6392

0.0

MP

CsYHgSe3

data_[Cs4Y4Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3083] _cell_length_b [16.4...

1.395

0.0

0.3788

0.0

MP

GaAs

data_[Ga2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [6.6796] _cell_angle_alpha [90.0000] _cell...

0.224

0.005

0.1175

0.0088

MP

Li2NiO2F

data_[Li8Ni4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1406] _cell_length_b [2.8244]...

0.475

0.001

0.1982

0.0024