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	Ca(AsO3)2	data_[Ca1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9190] _cell_length_b [4.9190] _cell_length_c [5.1547] _cel...	3.312	0.0	0.5719	0.0
MP	BaNa	data_[Ba48Na48] 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 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.9987] _cell_length_b [16.9987] _cell_length_c [16.9987] _cell_angle_alpha [90.0000] _...	0.088	0.0	0.0584	0.0
MP	Ba2YC2(O2F)3	data_[Ba8Y4C8O24F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9...	5.275	0.0	0.6866	0.0
MP	LiVFeP2(HO5)2	data_[Li2V2Fe2P4H4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	1.582	0.027	0.4047	0.0335
MP	NaLiMg14O15	data_[Na1Li1Mg14O15] 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 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2816] _cell_length_b [8.6...	1.75	0.099	0.4261	0.0922
MP	Fe2P3C8N3(ClO2)4	data_[Fe8P12C32N12Cl16O32] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	2.372	0.575	0.4935	0.3239
MP	Si6BiH54C18N4Cl	data_[Si48Bi8H432C144N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_g...	2.344	0.142	0.4908	0.1211
MP	V3H4NO8	data_[V6H8N2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0607] _cell_length_b [8.5764] ...	2.102	0.129	0.4662	0.1127
MP	Ti3Mn2Cr(PO4)6	data_[Ti9Mn6Cr3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...	0.04	0.006	0.0316	0.0101
MP	Li2CoSiO4	data_[Li4Co2Si2O8] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.1891] _cell_length_b [5.4...	2.8	0.004	0.5319	0.0073
MP	CsMgAs(H6O5)2	data_[Cs4Mg4As4H48O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [F-43m] _cell_length...	4.29	0.0	0.635	0.0
MP	CaAgAsO4	data_[Ca4Ag4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9466] _cell_length_b [9.52...	1.301	0.0	0.3649	0.0
MP	K3La(PO4)2	data_[K6La2P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6121] _cell_length_b [5.7410...	4.662	0.0	0.6557	0.0
MP	Sc2W5(SeO4)3	data_[Sc4W10Se6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5455] _cell_length_b [10.2936...	0.244	1.435	0.125	0.5547
MP	CoH16C4(NCl2)2	data_[Co4H64C16N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	0.952	0.051	0.306	0.0552
MP	CaMgB6(HO)22	data_[Ca4Mg4B24H88O88] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...	4.955	0.015	0.6709	0.021
MP	C(ClF)2	data_[C8Cl16F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6073] _cell_length_b [15.9253] _cell_length_c [5.3517] _ce...	5.711	0.015	0.7066	0.021
MP	VCr(P2O7)2	data_[V1Cr1P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8657] _cell_length_b [6.9879] _c...	0.97	0.022	0.3094	0.0285
MP	Rb2GeF6	data_[Rb4Ge2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.0795] _cell_length_b [6.0795] _cell_length_c [9.9005] _c...	5.884	0.002	0.7141	0.0042
MP	SbS2NCl8	data_[Sb4S8N4Cl32] 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 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 [7.7951] _cell_length_b [11.7...	1.826	0.058	0.4352	0.061
MP	Rb4CO4	data_[Rb12C3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.3826] _cell_length_b [7.3826] _cell_length_c [12.8992] _cell...	0.38	0.289	0.1706	0.2033
MP	CsCdInTe3	data_[Cs16Cd16In16Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9077] _cell_length_b...	1.207	0.0	0.3502	0.0
MP	Y3TaO7	data_[Y12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.6155] _cell_length_b [10.5871] _cell_length_c [7.4865] _c...	3.5	0.0	0.5852	0.0
MP	Fe2GeS4	data_[Fe8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6917] _cell_length_b [6.7745] _cell_length_c [5.5999] _ce...	0.397	0.155	0.1757	0.1293
MP	FeBPbO4	data_[Fe4B4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0979] _cell_length_b [6.0323...	2.123	0.0	0.4684	0.0
MP	SnP4O11	data_[Sn4P16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [9.9033] _cell_length_b [9.9587] _cell_length_c [11.4508] _cell...	3.977	0.016	0.6163	0.0221
MP	Sr2La2MgTi3O12	data_[Sr4La4Mg2Ti6O24] 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 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_leng...	2.052	0.029	0.4608	0.0354
MP	LiF	data_[Li1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.5595] _cell_length_b [2.5595] _cell_length_c [2.5595] _cell_angle_alpha [90.0000] _cell_an...	7.559	0.288	0.7779	0.2029
MP	NaSrPH18SO12	data_[Na4Sr4P4H72S4O48] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	4.061	0.019	0.6215	0.0254
MP	Cs2CrH8Cl5O4	data_[Cs8Cr4H32Cl20O16] 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 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 [C2/c] _cell_length...	3.138	0.006	0.5589	0.0101
MP	RbNb(PO4)2	data_[Rb4Nb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 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 [5.2865] _cell_length_b [12.2...	3.158	0.002	0.5605	0.0042
MP	SnPbO3	data_[Sn8Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.8381] _cell_length_b [11.8203] _cell_length_c [8.1866] _ce...	1.357	0.076	0.3733	0.0752
MP	MgBr6	data_[Mg2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [11.0662] _cell_length_b [16.8780] _cell_length_c [52.5555] _cell_angle_alpha [90.0000] _ce...	0.719	0.385	0.2585	0.2482
MP	Na3Mg2(WO4)3	data_[Na12Mg8W12O48] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.3191] _cell_length_b [13....	1.987	0.077	0.4537	0.076
MP	V6O5F8	data_[V24O20F32] 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 [P2_1/c] _cell_length_a [4.9721] _cell_length_b [5.1034] _cell_length_c [31.0227] _ce...	0.456	0.093	0.1929	0.0879
MP	LiLa(PO3)4	data_[Li4La4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.8003] _cell_length_b [7.21...	5.221	0.0	0.684	0.0
MP	HoBrO	data_[Ho6Br6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8285] _cell_length_b [3.8285] _cell_length_c [30.0794] _cel...	3.669	0.013	0.5966	0.0188
MP	CaZn2(PO4)2	data_[Ca2Zn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 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 [5.0426] _cell_length_b [8.5375]...	3.787	0.0	0.6044	0.0
MP	Na5Li3V8O24	data_[Na5Li3V8O24] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9210] _cell_length_b [7.0248] ...	3.06	0.012	0.5529	0.0176
MP	Al2Si3(NiO4)3	data_[Al16Si24Ni24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.5895] _cell_length_b ...	3.561	0.11	0.5894	0.0999
MP	Li4V5Sb3O16	data_[Li4V5Sb3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1339] _cell_length_b [6.2188] ...	0.707	0.092	0.2559	0.0871
MP	KAlNiF6	data_[K4Al4Ni4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.0910] _cell_length_b [7.1401...	5.457	0.0	0.6951	0.0
MP	CsMg(BrO2)3	data_[Cs4Mg4Br12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2315] _cell_length_b [7....	0.008	0.349	0.0088	0.232
MP	NaYCl4	data_[Na2Y2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6840] _cell_length_b [6.7696] _cell_length_c [7.0693] _cell_...	4.61	0.0	0.6529	0.0
MP	ZrSeO	data_[Zr2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7053] _cell_length_b [3.7053] _cell_length_c [6.6994] _ce...	0.6	0.051	0.2308	0.0552
MP	LiCoP2O7	data_[Li2Co2P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0659] _cell_length_b [6.7876] ...	0.913	0.09	0.2986	0.0857
MP	Li5TiN3	data_[Li80Ti16N48] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4529] _cell_length_b [8.4545] _cell_length_c [21.2993] _ce...	1.539	0.0	0.399	0.0
MP	V(PbN)4	data_[V2Pb8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5139] _cell_length_b [7.5534] _cell_length_c [8.6994] _cell_an...	0.001	0.307	0.0017	0.2122
MP	MnOF	data_[Mn4O4F4] 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 [P2_1/c] _cell_length_a [5.1094] _cell_length_b [4.7457] _cell_length_c [5.8498] _cell...	0.377	0.08	0.1696	0.0783
MP	Li3Fe3SiO8	data_[Li3Fe3Si1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0828] _cell_length_b [5.830...	1.572	0.093	0.4034	0.0879
MP	K7Nb(SO4)6	data_[K21Nb3S18O72] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.4534] _cell_length_b [15.453...	2.844	0.0	0.5356	0.0
MP	Li10Ti2Fe3Ni3O16	data_[Li10Ti2Fe3Ni3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	1.552	0.094	0.4007	0.0886
MP	La2Zn2O5	data_[La8Zn8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5352] _cell_length_b [15.8594] _cell_length_c [5.8201] _ce...	1.854	0.094	0.4385	0.0886
MP	LiCu2F7	data_[Li8Cu16F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5705] _cell_length_b [14.3525] _cell_length_c [7.0592]...	0.048	0.068	0.0365	0.069
MP	Ca4ZrTi3(GeO5)4	data_[Ca4Zr1Ti3Ge4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	2.858	0.007	0.5368	0.0115
MP	Ho2CdSe4	data_[Ho60Cd30Se120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.3575] _cell_length_b [8.3575] _cell_length_c [101.7740...	0.748	0.066	0.2649	0.0675
MP	NiAs2S6N4(OF2)8	data_[Ni4As8S24N16O32F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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...	3.062	0.195	0.5531	0.1532
MP	Ba2GaBiSe5	data_[Ba8Ga4Bi4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8413] _cell_length_b [9...	1.751	0.0	0.4262	0.0
MP	ErMg(BO2)5	data_[Er4Mg4B20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [8.6101] _cell_length_b [7.6...	6.164	0.015	0.7259	0.021
MP	HfMg30CdO32	data_[Hf1Mg30Cd1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6618] _cell_length_b [8...	0.559	0.114	0.2205	0.1026
MP	Al2(WO4)3	data_[Al8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [9.3110] _cell_length_b [12.8926] _cell_length_c [9.2225] ...	4.619	0.061	0.6533	0.0635
MP	TaAsPCl13	data_[Ta4As4P4Cl52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.4148] _cell_length_b [1...	2.61	0.0	0.5155	0.0
MP	K2CoO3	data_[K16Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8476] _cell_length_b [11.4973] _cell_length_c [12.8073] _ce...	0.125	0.059	0.0763	0.0618
MP	Sn2IF3	data_[Sn8I4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [4.3675] _cell_length_b [14.1361] _cell_length_c [9.3535] _ce...	2.436	0.004	0.4996	0.0073
MP	SrSnS3	data_[Sr4Sn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4087] _cell_length_b [3.9063] _cell_length_c [14.2391] _ce...	0.834	0.0	0.283	0.0
MP	NaCa3ScZn3(SiO3)8	data_[Na1Ca3Sc1Zn3Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	4.254	0.029	0.6329	0.0354
MP	BaNa2Al4(SiO4)4	data_[Ba4Na8Al16Si16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length...	4.757	0.003	0.6607	0.0058
MP	MgCu(SiO3)2	data_[Mg4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [C2/c] _cell_length_a [10.0213] _cell_length_b [9.2...	0.152	0.095	0.0883	0.0893
MP	CdAs2HF13	data_[Cd4As8H4F52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6341] _cell_length_b [9.55...	4.05	0.0	0.6208	0.0
MP	CeMoO4F	data_[Ce4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [P2_1/c] _cell_length_a [7.0446] _cell_length_b [6.62...	0.102	0.043	0.0654	0.0483
MP	K2FeO4	data_[K8Fe4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7976] _cell_length_b [5.9409] _cell_length_c [10.5114] _cell...	1.618	0.0	0.4094	0.0
MP	YEr3V4O16	data_[Y2Er6V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.3333] _cell_length_b [10.1485]...	2.972	0.0	0.546	0.0
MP	Zn3P3H10C2NO13	data_[Zn12P12H40C8N4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	0.749	0.25	0.2651	0.1834
MP	ReNCl4	data_[Re2N2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.8020] _cell_length_b [8.8020] _cell_length_c [4.1057] _cell_a...	1.078	0.036	0.3287	0.042
MP	Tm2S3O20	data_[Tm8S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4038] _cell_length_b [6.5695] _cell_length_c [18.1823] _ce...	0.275	0.661	0.1361	0.3539
MP	RbLiCrO4	data_[Rb2Li2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [5.4978] _cell_length_b [5.497...	2.992	0.0	0.5476	0.0
MP	Sr3Ca5Fe4(CoO5)4	data_[Sr12Ca20Fe16Co16O80] 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 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 [P1] _cell_leng...	0.008	0.055	0.0088	0.0585
MP	NaCaScZn(SiO3)4	data_[Na2Ca2Sc2Zn2Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...	4.562	0.02	0.6503	0.0264
MP	CeH14Cl3O7	data_[Ce2H28Cl6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9546] _cell_length_b [8.2621...	0.018	0.011	0.0168	0.0164
MP	Si5H15C4NO12	data_[Si10H30C8N2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [...	5.213	0.088	0.6836	0.0842
MP	Li7SiPO8	data_[Li14Si2P2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1036] _cell_length_b [6.5912]...	4.174	0.066	0.6282	0.0675
MP	Na2SeO9	data_[Na8Se4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [7.7195] _cell_length_b [7.7195] _cell_length_c [13.5873] _...	0.365	0.491	0.1659	0.2922
MP	KMg3AlSi3(O5F)2	data_[K2Mg6Al2Si6O20F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	4.033	0.215	0.6198	0.1645
MP	SbI3	data_[Sb6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6668] _cell_length_b [7.6668] _cell_length_c [22.9070] _cell_angle_alpha [90.0000] _cell_an...	2.145	0.0	0.4707	0.0
MP	Al2Si2PbO8	data_[Al16Si16Pb8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5027] _cell_length_b [...	4.25	0.001	0.6327	0.0024
MP	Sn2Mo15Se19	data_[Sn12Mo90Se114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.8319] _cell_length_b [9.8319] _cell_length_c [57.5279...	0.005	0.071	0.0061	0.0714
MP	Rb2Mn(PO3)4	data_[Rb8Mn4P16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9656] _cell_length_b [13....	4.56	0.0	0.6501	0.0
MP	BaGe7N10	data_[Ba2Ge14N20] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.3178] _cell_length_b [7.1470] _cell_length_c [10.2710] _cel...	2.155	0.0	0.4718	0.0
MP	NdTaO4	data_[Nd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2817] _cell_length_b [5.6642] _cell_length_c [5.4720] _cell...	3.944	0.0	0.6143	0.0
MP	VPO5	data_[V8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.1060] _cell_length_b [9.0112] _cell_length_c [17.7999] _cell...	1.89	0.006	0.4427	0.0101
MP	TiO2	data_[Ti8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.8438] _cell_length_b [9.4424] _cell_length_c [4.9959] _cell_angle_alpha [90.0000] _cell_an...	2.074	0.124	0.4632	0.1093
MP	P2H17C4NO8	data_[P8H68C16N4O32] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	5.033	0.097	0.6748	0.0907
MP	Ca10Si3S3(ClO12)2	data_[Ca10Si3S3Cl2O24] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a ...	4.5	0.028	0.6469	0.0345
MP	CoI(NO)2	data_[Co4I4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7200] _cell_length_b [3.8951] ...	1.596	0.458	0.4065	0.2791
MP	KNaTe(HO)6	data_[K2Na2Te2H12O12] 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 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a ...	4.091	0.003	0.6233	0.0058
MP	CsSrBr3	data_[Cs4Sr4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6190] _cell_length_b [11.8755] _cell_length_c [8.2543] _...	4.556	0.0	0.6499	0.0
MP	BaHgS2	data_[Ba4Hg4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2891] _cell_length_b [14.6263] _cell_length_c [7.4600] _c...	1.157	0.0	0.3421	0.0
MP	KSO2F	data_[K2S2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7090] _cell_length_b [5.8160] _...	3.982	0.019	0.6166	0.0254
MP	In5SnSb3Te	data_[In5Sn1Sb3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.6807] _cell_length_b [8.162...	0.083	0.016	0.0558	0.0221
MP	In2Bi3Se7I	data_[In8Bi12Se28I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [27.3268] _cell_length_b [4....	1.149	0.012	0.3407	0.0176

MP

Ca(AsO3)2

data_[Ca1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9190] _cell_length_b [4.9190] _cell_length_c [5.1547] _cel...

3.312

0.0

0.5719

0.0

MP

BaNa

data_[Ba48Na48] 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 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [16.9987] _cell_length_b [16.9987] _cell_length_c [16.9987] _cell_angle_alpha [90.0000] _...

0.088

0.0

0.0584

0.0

MP

Ba2YC2(O2F)3

data_[Ba8Y4C8O24F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9...

5.275

0.0

0.6866

0.0

MP

LiVFeP2(HO5)2

data_[Li2V2Fe2P4H4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

1.582

0.027

0.4047

0.0335

MP

NaLiMg14O15

data_[Na1Li1Mg14O15] 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 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2816] _cell_length_b [8.6...

1.75

0.099

0.4261

0.0922

MP

Fe2P3C8N3(ClO2)4

data_[Fe8P12C32N12Cl16O32] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

2.372

0.575

0.4935

0.3239

MP

Si6BiH54C18N4Cl

data_[Si48Bi8H432C144N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_g...

2.344

0.142

0.4908

0.1211

MP

V3H4NO8

data_[V6H8N2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0607] _cell_length_b [8.5764] ...

2.102

0.129

0.4662

0.1127

MP

Ti3Mn2Cr(PO4)6

data_[Ti9Mn6Cr3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a ...

0.04

0.006

0.0316

0.0101

MP

Li2CoSiO4

data_[Li4Co2Si2O8] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.1891] _cell_length_b [5.4...

2.8

0.004

0.5319

0.0073

MP

CsMgAs(H6O5)2

data_[Cs4Mg4As4H48O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [F-43m] _cell_length...

4.29

0.0

0.635

0.0

MP

CaAgAsO4

data_[Ca4Ag4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9466] _cell_length_b [9.52...

1.301

0.0

0.3649

0.0

MP

K3La(PO4)2

data_[K6La2P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6121] _cell_length_b [5.7410...

4.662

0.0

0.6557

0.0

MP

Sc2W5(SeO4)3

data_[Sc4W10Se6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5455] _cell_length_b [10.2936...

0.244

1.435

0.125

0.5547

MP

CoH16C4(NCl2)2

data_[Co4H64C16N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

0.952

0.051

0.306

0.0552

MP

CaMgB6(HO)22

data_[Ca4Mg4B24H88O88] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a...

4.955

0.015

0.6709

0.021

MP

C(ClF)2

data_[C8Cl16F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6073] _cell_length_b [15.9253] _cell_length_c [5.3517] _ce...

5.711

0.015

0.7066

0.021

MP

VCr(P2O7)2

data_[V1Cr1P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8657] _cell_length_b [6.9879] _c...

0.97

0.022

0.3094

0.0285

MP

Rb2GeF6

data_[Rb4Ge2F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.0795] _cell_length_b [6.0795] _cell_length_c [9.9005] _c...

5.884

0.002

0.7141

0.0042

MP

SbS2NCl8

data_[Sb4S8N4Cl32] 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 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 [7.7951] _cell_length_b [11.7...

1.826

0.058

0.4352

0.061

MP

Rb4CO4

data_[Rb12C3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.3826] _cell_length_b [7.3826] _cell_length_c [12.8992] _cell...

0.38

0.289

0.1706

0.2033

MP

CsCdInTe3

data_[Cs16Cd16In16Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9077] _cell_length_b...

1.207

0.0

0.3502

0.0

MP

Y3TaO7

data_[Y12Ta4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.6155] _cell_length_b [10.5871] _cell_length_c [7.4865] _c...

3.5

0.0

0.5852

0.0

MP

Fe2GeS4

data_[Fe8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6917] _cell_length_b [6.7745] _cell_length_c [5.5999] _ce...

0.397

0.155

0.1757

0.1293

MP

FeBPbO4

data_[Fe4B4Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0979] _cell_length_b [6.0323...

2.123

0.0

0.4684

0.0

MP

SnP4O11

data_[Sn4P16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [9.9033] _cell_length_b [9.9587] _cell_length_c [11.4508] _cell...

3.977

0.016

0.6163

0.0221

MP

Sr2La2MgTi3O12

data_[Sr4La4Mg2Ti6O24] 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 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_leng...

2.052

0.029

0.4608

0.0354

MP

LiF

data_[Li1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.5595] _cell_length_b [2.5595] _cell_length_c [2.5595] _cell_angle_alpha [90.0000] _cell_an...

7.559

0.288

0.7779

0.2029

MP

NaSrPH18SO12

data_[Na4Sr4P4H72S4O48] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

4.061

0.019

0.6215

0.0254

MP

Cs2CrH8Cl5O4

data_[Cs8Cr4H32Cl20O16] 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 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 [C2/c] _cell_length...

3.138

0.006

0.5589

0.0101

MP

RbNb(PO4)2

data_[Rb4Nb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 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 [5.2865] _cell_length_b [12.2...

3.158

0.002

0.5605

0.0042

MP

SnPbO3

data_[Sn8Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.8381] _cell_length_b [11.8203] _cell_length_c [8.1866] _ce...

1.357

0.076

0.3733

0.0752

MP

MgBr6

data_[Mg2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [11.0662] _cell_length_b [16.8780] _cell_length_c [52.5555] _cell_angle_alpha [90.0000] _ce...

0.719

0.385

0.2585

0.2482

MP

Na3Mg2(WO4)3

data_[Na12Mg8W12O48] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.3191] _cell_length_b [13....

1.987

0.077

0.4537

0.076

MP

V6O5F8

data_[V24O20F32] 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 [P2_1/c] _cell_length_a [4.9721] _cell_length_b [5.1034] _cell_length_c [31.0227] _ce...

0.456

0.093

0.1929

0.0879

MP

LiLa(PO3)4

data_[Li4La4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.8003] _cell_length_b [7.21...

5.221

0.0

0.684

0.0

MP

HoBrO

data_[Ho6Br6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8285] _cell_length_b [3.8285] _cell_length_c [30.0794] _cel...

3.669

0.013

0.5966

0.0188

MP

CaZn2(PO4)2

data_[Ca2Zn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 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 [5.0426] _cell_length_b [8.5375]...

3.787

0.0

0.6044

0.0

MP

Na5Li3V8O24

data_[Na5Li3V8O24] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9210] _cell_length_b [7.0248] ...

3.06

0.012

0.5529

0.0176

MP

Al2Si3(NiO4)3

data_[Al16Si24Ni24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.5895] _cell_length_b ...

3.561

0.11

0.5894

0.0999

MP

Li4V5Sb3O16

data_[Li4V5Sb3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1339] _cell_length_b [6.2188] ...

0.707

0.092

0.2559

0.0871

MP

KAlNiF6

data_[K4Al4Ni4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.0910] _cell_length_b [7.1401...

5.457

0.0

0.6951

0.0

MP

CsMg(BrO2)3

data_[Cs4Mg4Br12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2315] _cell_length_b [7....

0.008

0.349

0.0088

0.232

MP

NaYCl4

data_[Na2Y2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6840] _cell_length_b [6.7696] _cell_length_c [7.0693] _cell_...

4.61

0.0

0.6529

0.0

MP

ZrSeO

data_[Zr2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7053] _cell_length_b [3.7053] _cell_length_c [6.6994] _ce...

0.6

0.051

0.2308

0.0552

MP

LiCoP2O7

data_[Li2Co2P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0659] _cell_length_b [6.7876] ...

0.913

0.09

0.2986

0.0857

MP

Li5TiN3

data_[Li80Ti16N48] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4529] _cell_length_b [8.4545] _cell_length_c [21.2993] _ce...

1.539

0.0

0.399

0.0

MP

V(PbN)4

data_[V2Pb8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5139] _cell_length_b [7.5534] _cell_length_c [8.6994] _cell_an...

0.001

0.307

0.0017

0.2122

MP

MnOF

data_[Mn4O4F4] 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 [P2_1/c] _cell_length_a [5.1094] _cell_length_b [4.7457] _cell_length_c [5.8498] _cell...

0.377

0.08

0.1696

0.0783

MP

Li3Fe3SiO8

data_[Li3Fe3Si1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0828] _cell_length_b [5.830...

1.572

0.093

0.4034

0.0879

MP

K7Nb(SO4)6

data_[K21Nb3S18O72] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.4534] _cell_length_b [15.453...

2.844

0.0

0.5356

0.0

MP

Li10Ti2Fe3Ni3O16

data_[Li10Ti2Fe3Ni3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

1.552

0.094

0.4007

0.0886

MP

La2Zn2O5

data_[La8Zn8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5352] _cell_length_b [15.8594] _cell_length_c [5.8201] _ce...

1.854

0.094

0.4385

0.0886

MP

LiCu2F7

data_[Li8Cu16F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.5705] _cell_length_b [14.3525] _cell_length_c [7.0592]...

0.048

0.068

0.0365

0.069

MP

Ca4ZrTi3(GeO5)4

data_[Ca4Zr1Ti3Ge4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

2.858

0.007

0.5368

0.0115

MP

Ho2CdSe4

data_[Ho60Cd30Se120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.3575] _cell_length_b [8.3575] _cell_length_c [101.7740...

0.748

0.066

0.2649

0.0675

MP

NiAs2S6N4(OF2)8

data_[Ni4As8S24N16O32F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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...

3.062

0.195

0.5531

0.1532

MP

Ba2GaBiSe5

data_[Ba8Ga4Bi4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8413] _cell_length_b [9...

1.751

0.0

0.4262

0.0

MP

ErMg(BO2)5

data_[Er4Mg4B20O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [8.6101] _cell_length_b [7.6...

6.164

0.015

0.7259

0.021

MP

HfMg30CdO32

data_[Hf1Mg30Cd1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6618] _cell_length_b [8...

0.559

0.114

0.2205

0.1026

MP

Al2(WO4)3

data_[Al8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [9.3110] _cell_length_b [12.8926] _cell_length_c [9.2225] ...

4.619

0.061

0.6533

0.0635

MP

TaAsPCl13

data_[Ta4As4P4Cl52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.4148] _cell_length_b [1...

2.61

0.0

0.5155

0.0

MP

K2CoO3

data_[K16Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.8476] _cell_length_b [11.4973] _cell_length_c [12.8073] _ce...

0.125

0.059

0.0763

0.0618

MP

Sn2IF3

data_[Sn8I4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [4.3675] _cell_length_b [14.1361] _cell_length_c [9.3535] _ce...

2.436

0.004

0.4996

0.0073

MP

SrSnS3

data_[Sr4Sn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4087] _cell_length_b [3.9063] _cell_length_c [14.2391] _ce...

0.834

0.0

0.283

0.0

MP

NaCa3ScZn3(SiO3)8

data_[Na1Ca3Sc1Zn3Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

4.254

0.029

0.6329

0.0354

MP

BaNa2Al4(SiO4)4

data_[Ba4Na8Al16Si16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length...

4.757

0.003

0.6607

0.0058

MP

MgCu(SiO3)2

data_[Mg4Cu4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [C2/c] _cell_length_a [10.0213] _cell_length_b [9.2...

0.152

0.095

0.0883

0.0893

MP

CdAs2HF13

data_[Cd4As8H4F52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6341] _cell_length_b [9.55...

4.05

0.0

0.6208

0.0

MP

CeMoO4F

data_[Ce4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 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 [P2_1/c] _cell_length_a [7.0446] _cell_length_b [6.62...

0.102

0.043

0.0654

0.0483

MP

K2FeO4

data_[K8Fe4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7976] _cell_length_b [5.9409] _cell_length_c [10.5114] _cell...

1.618

0.0

0.4094

0.0

MP

YEr3V4O16

data_[Y2Er6V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.3333] _cell_length_b [10.1485]...

2.972

0.0

0.546

0.0

MP

Zn3P3H10C2NO13

data_[Zn12P12H40C8N4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

0.749

0.25

0.2651

0.1834

MP

ReNCl4

data_[Re2N2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.8020] _cell_length_b [8.8020] _cell_length_c [4.1057] _cell_a...

1.078

0.036

0.3287

0.042

MP

Tm2S3O20

data_[Tm8S12O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4038] _cell_length_b [6.5695] _cell_length_c [18.1823] _ce...

0.275

0.661

0.1361

0.3539

MP

RbLiCrO4

data_[Rb2Li2Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [5.4978] _cell_length_b [5.497...

2.992

0.0

0.5476

0.0

MP

Sr3Ca5Fe4(CoO5)4

data_[Sr12Ca20Fe16Co16O80] 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 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 [P1] _cell_leng...

0.008

0.055

0.0088

0.0585

MP

NaCaScZn(SiO3)4

data_[Na2Ca2Sc2Zn2Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_gr...

4.562

0.02

0.6503

0.0264

MP

CeH14Cl3O7

data_[Ce2H28Cl6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9546] _cell_length_b [8.2621...

0.018

0.011

0.0168

0.0164

MP

Si5H15C4NO12

data_[Si10H30C8N2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [...

5.213

0.088

0.6836

0.0842

MP

Li7SiPO8

data_[Li14Si2P2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1036] _cell_length_b [6.5912]...

4.174

0.066

0.6282

0.0675

MP

Na2SeO9

data_[Na8Se4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [7.7195] _cell_length_b [7.7195] _cell_length_c [13.5873] _...

0.365

0.491

0.1659

0.2922

MP

KMg3AlSi3(O5F)2

data_[K2Mg6Al2Si6O20F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

4.033

0.215

0.6198

0.1645

MP

SbI3

data_[Sb6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6668] _cell_length_b [7.6668] _cell_length_c [22.9070] _cell_angle_alpha [90.0000] _cell_an...

2.145

0.0

0.4707

0.0

MP

Al2Si2PbO8

data_[Al16Si16Pb8O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5027] _cell_length_b [...

4.25

0.001

0.6327

0.0024

MP

Sn2Mo15Se19

data_[Sn12Mo90Se114] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.8319] _cell_length_b [9.8319] _cell_length_c [57.5279...

0.005

0.071

0.0061

0.0714

MP

Rb2Mn(PO3)4

data_[Rb8Mn4P16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9656] _cell_length_b [13....

4.56

0.0

0.6501

0.0

MP

BaGe7N10

data_[Ba2Ge14N20] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.3178] _cell_length_b [7.1470] _cell_length_c [10.2710] _cel...

2.155

0.0

0.4718

0.0

MP

NdTaO4

data_[Nd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2817] _cell_length_b [5.6642] _cell_length_c [5.4720] _cell...

3.944

0.0

0.6143

0.0

MP

VPO5

data_[V8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [5.1060] _cell_length_b [9.0112] _cell_length_c [17.7999] _cell...

1.89

0.006

0.4427

0.0101

MP

TiO2

data_[Ti8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.8438] _cell_length_b [9.4424] _cell_length_c [4.9959] _cell_angle_alpha [90.0000] _cell_an...

2.074

0.124

0.4632

0.1093

MP

P2H17C4NO8

data_[P8H68C16N4O32] 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 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...

5.033

0.097

0.6748

0.0907

MP

Ca10Si3S3(ClO12)2

data_[Ca10Si3S3Cl2O24] 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 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a ...

4.5

0.028

0.6469

0.0345

MP

CoI(NO)2

data_[Co4I4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7200] _cell_length_b [3.8951] ...

1.596

0.458

0.4065

0.2791

MP

KNaTe(HO)6

data_[K2Na2Te2H12O12] 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 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a ...

4.091

0.003

0.6233

0.0058

MP

CsSrBr3

data_[Cs4Sr4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6190] _cell_length_b [11.8755] _cell_length_c [8.2543] _...

4.556

0.0

0.6499

0.0

MP

BaHgS2

data_[Ba4Hg4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2891] _cell_length_b [14.6263] _cell_length_c [7.4600] _c...

1.157

0.0

0.3421

0.0

MP

KSO2F

data_[K2S2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7090] _cell_length_b [5.8160] _...

3.982

0.019

0.6166

0.0254

MP

In5SnSb3Te

data_[In5Sn1Sb3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.6807] _cell_length_b [8.162...

0.083

0.016

0.0558

0.0221

MP

In2Bi3Se7I

data_[In8Bi12Se28I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [27.3268] _cell_length_b [4....

1.149

0.012

0.3407

0.0176