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	ScVO4	data_[Sc4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8641] _cell_length_b [6.8641] _cell_length_c [6.1695] _c...	2.685	0.0	0.5221	0.0
MP	Li2CrO4	data_[Li36Cr18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1977] _cell_length_b [14.1977] _cell_length_c [9.5155] _...	2.966	0.0	0.5455	0.0
MP	Li4GeS4	data_[Li16Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1611] _cell_length_b [7.8139] _cell_length_c [6.1949] _c...	2.713	0.0	0.5245	0.0
MP	Ba13Ca2Re9(ClO15)3	data_[Ba26Ca4Re18Cl6O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length...	2.412	0.0	0.4973	0.0
MP	LiNiPO4	data_[Li4Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.7751] _cell_length_b [4.7619] ...	2.969	0.084	0.5458	0.0813
MP	Na2LiAlF6	data_[Na4Li2Al2F12] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3324] _cell_length_b [5....	7.166	0.01	0.7643	0.0152
MP	Na3Nd(AsO4)2	data_[Na24Nd8As16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.3272] _cell_length_b ...	3.602	0.013	0.5922	0.0188
MP	Na3VS2(O4F)2	data_[Na12V4S8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 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 [Pbcn] _cell_length_a [9...	2.428	0.0	0.4988	0.0
MP	Cu2H6Pb5C(SO7)3	data_[Cu4H12Pb10C2S6O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	0.56	0.013	0.2208	0.0188
MP	CaH2(SO4)2	data_[Ca8H16S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9984] _cell_length_b [14.249...	5.85	0.004	0.7127	0.0073
MP	MgSe2	data_[Mg4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.5200] _cell_length_b [6.5200] _cell_length_c [6.5200] _cell_angle_alpha [90.0000] _cell_a...	1.968	0.0	0.4516	0.0
MP	Rb2CdSiO4	data_[Rb32Cd16Si16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [11.1726] _cell_length_b...	2.488	0.0	0.5045	0.0
MP	K4U5Te2O21	data_[K4U5Te2O21] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1155] _cell_length_b [7.1874] _...	1.769	0.0	0.4284	0.0
MP	LiCoO2	data_[Li8Co8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0058] _cell_length_b [5.8475] _cell_length_c [5.8292] _ce...	2.013	0.043	0.4566	0.0483
MP	Li3Ni(PO4)2	data_[Li12Ni4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.1733] _cell_length_b [10.39...	0.698	0.074	0.2538	0.0737
MP	LiInO2	data_[Li4In4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [4.3851] _cell_length_b [4.3851] _cell_length_c [9.4191] _ce...	2.017	0.0	0.457	0.0
MP	Na2MnFeF7	data_[Na8Mn4Fe4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4820] _cell_length_b [10.7...	1.398	0.025	0.3793	0.0315
MP	MnVHPbO5	data_[Mn4V4H4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...	1.877	0.0	0.4412	0.0
MP	Al4CO4	data_[Al16C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7861] _cell_length_b [8.6257] _cell_length_c [9.1712] _ce...	3.823	0.0	0.6067	0.0
MP	Dy3NbO7	data_[Dy12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.5003] _cell_length_b [14.5177] _cell_length_c [5.3709] _c...	2.075	0.25	0.4633	0.1834
MP	ZnO	data_[Zn40O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9377] _cell_length_b [10.1362] _cell_length_c [10.5709] _cell_angle_alpha [89.7358] _cell_a...	1.218	0.247	0.3519	0.1818
MP	NaGaO2	data_[Na4Ga4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6138] _cell_length_b [7.2377] _cell_length_c [5.3896] _ce...	2.858	0.0	0.5368	0.0
MP	LiVCoO4	data_[Li4V4Co4O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [5.9750] _cell_length_b [5.97...	1.527	0.036	0.3973	0.042
MP	ZrP2H4O9	data_[Zr4P8H16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5083] _cell_length_b [5.478...	3.241	0.349	0.5667	0.232
MP	Li5V(SiO4)2	data_[Li10V2Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.3751] _cell_length_b [7.5601]...	0.218	0.045	0.1152	0.0501
MP	RbV3(SeO6)2	data_[Rb2V6Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.1685] _cell_length_b [7.1685...	2.322	0.0	0.4886	0.0
MP	Li2NiH8(CO5)2	data_[Li4Ni2H16C4O20] 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 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	4.422	0.052	0.6425	0.056
MP	Li3Mn2P4HO14	data_[Li3Mn2P4H1O14] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...	3.907	0.051	0.612	0.0552
MP	BaZrF6	data_[Ba4Zr4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.7824] _cell_length_b [11.5372] _cell_length_c [5.6135] _ce...	6.267	0.009	0.7301	0.014
MP	Na2SiO3	data_[Na8Si4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6295] _cell_length_b [6.1576] _cell_length_c [4.8763] _...	3.866	0.0	0.6094	0.0
MP	TbZr6(PO4)9	data_[Tb2Zr12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [8.9391] _cell_length_b [8.9...	3.726	0.008	0.6004	0.0128
MP	H6S(NO2)2	data_[H24S4N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5445] _cell_length_b [8.1...	5.346	0.116	0.6899	0.104
MP	YBiO3	data_[Y6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.0330] _cell_length_b [6.0330] _cell_length_c [15.2104] _cell_...	2.476	0.048	0.5033	0.0526
MP	Al3BC	data_[Al6B2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5007] _cell_length_b [3.5007] _cell_length_c [11.5612] _c...	0.453	0.0	0.1921	0.0
MP	Li4Cr3CoO8	data_[Li8Cr6Co2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1025] _cell_length_b [5.857...	0.838	0.012	0.2838	0.0176
MP	NaBrO3	data_[Na4Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.8200] _cell_length_b [6.8200] _cell_length_c [6.8200] _ce...	4.481	0.0	0.6458	0.0
MP	SiO2	data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [8.6180] _cell_length_b [15.4089] _cell_length_c [9.7078] _cell_angle_alpha [90.0000] _cell_...	5.561	0.017	0.6999	0.0232
MP	K2NaGaP2	data_[K8Na4Ga4P8] 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 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6551] _cell_length_b [14.6353...	1.308	0.0	0.3659	0.0
MP	VH10SeNO9	data_[V2H20Se2N2O18] 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 Se 2.5500 1.1500 1.0133 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 [6...	2.776	0.109	0.5299	0.0992
MP	Ca3Ti3Si2GeO15	data_[Ca12Ti12Si8Ge4O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	2.882	0.002	0.5387	0.0042
MP	Rb3HoCl6	data_[Rb24Ho8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.1830] _cell_length_b [8.0172] _cell_length_c [12.9783]...	4.985	0.0	0.6724	0.0
MP	LiFe2Si2O7	data_[Li4Fe8Si8O28] 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_1/c] _cell_length_a [5.6663] _cell_length_b [12...	2.013	0.059	0.4566	0.0618
MP	BaTa2O6	data_[Ba12Ta24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [21.4381] _cell_length_b [21.4381] _cell_length_c [3.9795...	2.116	0.0	0.4677	0.0
MP	Sr5Ca3Fe7CoO20	data_[Sr20Ca12Fe28Co4O80] 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_lengt...	0.395	0.027	0.1751	0.0335
MP	NaCa2V3Zn2O12	data_[Na8Ca16V24Zn16O96] 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 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_l...	3.049	0.0	0.5521	0.0
MP	NaCuO	data_[Na8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.8676] _cell_length_b [8.8676] _cell_length_c [4.7275] _ce...	1.272	0.0	0.3604	0.0
MP	Sr7LaCu4(BiO3)8	data_[Sr7La1Cu4Bi8O24] 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 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	0.609	0.308	0.233	0.2127
MP	V3(H3O5)2	data_[V6H12O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.9451] _cell_length_b [8.9575] _cell_length_c [9.0778] _cell_ang...	1.609	0.078	0.4082	0.0768
MP	KTlCl4	data_[K4Tl4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.0927] _cell_length_b [7.0927] _cell_length_c [15.8217] _...	2.324	0.0	0.4888	0.0
MP	LiNbFeO4	data_[Li4Nb4Fe4O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2916] _cell_length_b [6.11...	2.165	0.04	0.4728	0.0456
MP	Rh2S3	data_[Rh8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.5617] _cell_length_b [6.0546] _cell_length_c [6.2002] _cell_angle_alpha [90.0000] _cell_an...	0.192	0.001	0.105	0.0024
MP	Li8NiO5F	data_[Li8Ni1O5F1] 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 [P1] _cell_length_a [5.3270] _cell_length_b [5.3321] _...	1.134	0.046	0.3382	0.0509
MP	Na(BH)5	data_[Na8B40H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7434] _cell_length_b [13.3422] _cell_length_c [12.2734] _...	4.819	0.077	0.6639	0.076
MP	Bi4I3Br	data_[Bi16I12Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3944] _cell_length_b [15.4657] _cell_length_c [20.8511]...	0.825	0.032	0.2811	0.0383
MP	BaCl2	data_[Ba4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0098] _cell_length_b [4.8330] _cell_length_c [9.5504] _cell_angle_alpha [90.0000] _cell_a...	5.113	0.007	0.6787	0.0115
MP	K9Y3Si12(O16F)2	data_[K9Y3Si12O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [6....	4.995	0.0	0.6729	0.0
MP	BN	data_[B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.8801] _cell_length_b [2.5915] _cell_length_c [4.2920] _cell_angle_alpha [90.0000] _cell_angle...	5.775	0.272	0.7094	0.1948
MP	K2Si4O9	data_[K4Si8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [5.0014] _cell_length_b [8.5170] _cell_length_c [12.3244] _cell_...	4.438	0.0	0.6434	0.0
MP	VH6(OF)3	data_[V1H6O3F3] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7788] _cell_length_b [6.1062] _cell...	1.646	1.148	0.413	0.4912
MP	Tb2Se2O7	data_[Tb8Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.7087] _cell_length_b [10.7087] _cell_length_c [5.2859...	3.326	0.0	0.5729	0.0
MP	Cs2SmAgCl6	data_[Cs8Sm4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9681] _cell_length_b [...	3.848	0.0	0.6083	0.0
MP	AsH8NO4	data_[As4H32N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [I-42d] _cell_length_a [8.8139] _cell_length_b [8.8139...	2.323	0.203	0.4887	0.1577
MP	LiB(CO2)4	data_[Li4B4C16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5320] _cell_length_b [7.6658]...	3.343	0.104	0.5741	0.0957
MP	TlCoO3	data_[Tl6Co6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2291] _cell_length_b [5.2291] _cell_length_c [14.8104] _cel...	0.464	0.067	0.1952	0.0682
MP	CaYAl3O7	data_[Ca4Y4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [10.9566] _cell_length_b [10.9...	4.202	0.026	0.6299	0.0325
MP	In4Br7	data_[In32Br56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5845] _cell_length_b [7.7119] _cell_length_c [31.9880] _cell_angle_alpha [90.0000] _ce...	2.308	0.01	0.4873	0.0152
MP	Dy2Te5O13	data_[Dy4Te10O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0442] _cell_length_b [8.7770] _cell_length_c [10.7713] _ce...	2.986	0.0	0.5471	0.0
MP	Li4Cr3Ni3(WO8)2	data_[Li8Cr6Ni6W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...	0.259	0.033	0.1304	0.0392
MP	Rb5Sn(PSe5)3	data_[Rb10Sn2P6Se30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4933] _cell_length_b [12.0...	1.081	0.0	0.3292	0.0
MP	CaTeO3	data_[Ca12Te12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6738] _cell_length_b [5.7500] _cell_length_c [22.9440]...	3.297	0.013	0.5708	0.0188
MP	V2O3	data_[V8O12] 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 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.6455] _cell_length_b [6.2257] _cell_length_c [7.1966] _cell_angle_alpha [90.0000] _cell_angle...	0.411	0.703	0.1799	0.3677
MP	Cr2CuO4	data_[Cr8Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.1019] _cell_length_b [6.1019] _cell_length_c [8.0153] _c...	0.099	0.027	0.0639	0.0335
MP	Mn3Sn(PO4)6	data_[Mn9Sn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [R3] _cell_length_a [8.5663] _cell_length_b [8.5663]...	0.025	0.064	0.0219	0.0659
MP	KAl2P2H4O11	data_[K4Al8P8H16O44] 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 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_12_12_1] _cell_lengt...	0.507	0.071	0.2069	0.0714
MP	LiMn4(PO4)3	data_[Li4Mn16P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [9.9431] _cell_length_b [16.9...	3.312	0.045	0.5719	0.0501
MP	BaAl4(SbO6)2	data_[Ba4Al16Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9976] _cell_length_b [9.9...	3.25	0.0	0.5673	0.0
MP	Li2VFe(P2O7)2	data_[Li6V3Fe3P12O42] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7...	1.819	0.001	0.4344	0.0024
MP	SrP2(H2O3)2	data_[Sr2P4H8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8775] _cell_length_b [7.2476] _...	6.48	0.01	0.7386	0.0152
MP	Re2PbC(NO5)2	data_[Re8Pb4C4N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 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...	0.312	0.805	0.1488	0.3995
MP	LiH	data_[Li4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.0002] _cell_length_b [4.0002] _cell_length_c [4.0002] _cell_angle_alpha [90.0000] _cell_an...	2.981	0.0	0.5467	0.0
MP	Cs2TlGaI6	data_[Cs8Tl4Ga4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.3362] _cell_length_b [12...	0.574	0.078	0.2243	0.0768
MP	Ba5(Ga3O7)2	data_[Ba20Ga24O56] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.2657] _cell_length_b [11.9084] _cell_length_c [11.539...	3.065	0.045	0.5533	0.0501
MP	Li4Bi2C4SO16	data_[Li32Bi16C32S8O128] 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 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 [Fddd] _cell_length...	2.051	0.076	0.4607	0.0752
MP	NdPaO4	data_[Nd4Pa4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.5150] _cell_length_b [5.5150] _cell_length_c [10.8959]...	2.76	0.0	0.5286	0.0
MP	Li4Cr(WO4)3	data_[Li4Cr1W3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.0227] _cell_length_b [8.6367] ...	2.256	0.036	0.4821	0.042
MP	Li5TiAs3	data_[Li20Ti4As12] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5243] _cell_length_b [6.0835] _cell_length_c [8.5153] ...	0.589	0.006	0.228	0.0101
MP	LiB2SbO5	data_[Li8B16Sb8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 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 [10.2185] _cell_length_b [10.8...	2.932	0.099	0.5428	0.0922
MP	LiTaSiO5	data_[Li4Ta4Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4963] _cell_length_b [7....	3.793	0.0	0.6047	0.0
MP	Co5NiO12	data_[Co10Ni2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.8966] _cell_length_b [8.4926] _cell_length_c [9.6180] _ce...	1.146	0.034	0.3402	0.0402
MP	Na2CrAsCO7	data_[Na4Cr2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 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...	2.879	0.0	0.5385	0.0
MP	K2AsAuCl6	data_[K8As4Au4Cl24] 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 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3888] _cell_length_b [10...	0.22	0.092	0.116	0.0871
MP	SiSe2	data_[Si4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.2631] _cell_length_b [9.3913] _cell_length_c [5.9319] _cell_angle_alpha [90.0000] _cell_a...	1.898	0.006	0.4436	0.0101
MP	Mg30CrCoO32	data_[Mg30Cr1Co1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5142] _cell_length_b [8...	0.96	0.026	0.3075	0.0325
MP	Y2Al9Si27(N15O)3	data_[Y2Al9Si27N45O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7...	2.466	0.077	0.5024	0.076
MP	HoP2H7O10	data_[Ho4P8H28O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [Pnna] _cell_length_a [10.1058] _cell_length_b [11.326...	0.066	0.372	0.0468	0.2424
MP	WO2	data_[W3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2406] _cell_length_b [3.2406] _cell_length_c [14.0849] _cell_angle_alpha [90.0000] _cell_angl...	1.992	0.269	0.4543	0.1933
MP	As2Pt	data_[As8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0641] _cell_length_b [6.0641] _cell_length_c [6.0641] _cell_angle_alpha [90.0000] _cell_a...	0.079	0.0	0.0537	0.0
MP	SrTeO3	data_[Sr24Te24O72] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [28.6246] _cell_length_b [5.9813] _cell_length_c [15.6124] _c...	3.479	0.002	0.5837	0.0042
MP	Cs2As3	data_[Cs16As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [9.8702] _cell_length_b [10.6500] _cell_length_c [16.0482] _cell_angle_alpha [90.0000] _ce...	0.447	0.0	0.1904	0.0
MP	CsTiZnOF5	data_[Cs4Ti4Zn4O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a...	3.152	0.0	0.56	0.0

MP

ScVO4

data_[Sc4V4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8641] _cell_length_b [6.8641] _cell_length_c [6.1695] _c...

2.685

0.0

0.5221

0.0

MP

Li2CrO4

data_[Li36Cr18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1977] _cell_length_b [14.1977] _cell_length_c [9.5155] _...

2.966

0.0

0.5455

0.0

MP

Li4GeS4

data_[Li16Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1611] _cell_length_b [7.8139] _cell_length_c [6.1949] _c...

2.713

0.0

0.5245

0.0

MP

Ba13Ca2Re9(ClO15)3

data_[Ba26Ca4Re18Cl6O90] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length...

2.412

0.0

0.4973

0.0

MP

LiNiPO4

data_[Li4Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.7751] _cell_length_b [4.7619] ...

2.969

0.084

0.5458

0.0813

MP

Na2LiAlF6

data_[Na4Li2Al2F12] 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 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3324] _cell_length_b [5....

7.166

0.01

0.7643

0.0152

MP

Na3Nd(AsO4)2

data_[Na24Nd8As16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.3272] _cell_length_b ...

3.602

0.013

0.5922

0.0188

MP

Na3VS2(O4F)2

data_[Na12V4S8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 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 [Pbcn] _cell_length_a [9...

2.428

0.0

0.4988

0.0

MP

Cu2H6Pb5C(SO7)3

data_[Cu4H12Pb10C2S6O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

0.56

0.013

0.2208

0.0188

MP

CaH2(SO4)2

data_[Ca8H16S16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.9984] _cell_length_b [14.249...

5.85

0.004

0.7127

0.0073

MP

MgSe2

data_[Mg4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.5200] _cell_length_b [6.5200] _cell_length_c [6.5200] _cell_angle_alpha [90.0000] _cell_a...

1.968

0.0

0.4516

0.0

MP

Rb2CdSiO4

data_[Rb32Cd16Si16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [11.1726] _cell_length_b...

2.488

0.0

0.5045

0.0

MP

K4U5Te2O21

data_[K4U5Te2O21] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1155] _cell_length_b [7.1874] _...

1.769

0.0

0.4284

0.0

MP

LiCoO2

data_[Li8Co8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0058] _cell_length_b [5.8475] _cell_length_c [5.8292] _ce...

2.013

0.043

0.4566

0.0483

MP

Li3Ni(PO4)2

data_[Li12Ni4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.1733] _cell_length_b [10.39...

0.698

0.074

0.2538

0.0737

MP

LiInO2

data_[Li4In4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [4.3851] _cell_length_b [4.3851] _cell_length_c [9.4191] _ce...

2.017

0.0

0.457

0.0

MP

Na2MnFeF7

data_[Na8Mn4Fe4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4820] _cell_length_b [10.7...

1.398

0.025

0.3793

0.0315

MP

MnVHPbO5

data_[Mn4V4H4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [...

1.877

0.0

0.4412

0.0

MP

Al4CO4

data_[Al16C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7861] _cell_length_b [8.6257] _cell_length_c [9.1712] _ce...

3.823

0.0

0.6067

0.0

MP

Dy3NbO7

data_[Dy12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.5003] _cell_length_b [14.5177] _cell_length_c [5.3709] _c...

2.075

0.25

0.4633

0.1834

MP

ZnO

data_[Zn40O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.9377] _cell_length_b [10.1362] _cell_length_c [10.5709] _cell_angle_alpha [89.7358] _cell_a...

1.218

0.247

0.3519

0.1818

MP

NaGaO2

data_[Na4Ga4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6138] _cell_length_b [7.2377] _cell_length_c [5.3896] _ce...

2.858

0.0

0.5368

0.0

MP

LiVCoO4

data_[Li4V4Co4O16] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_322] _cell_length_a [5.9750] _cell_length_b [5.97...

1.527

0.036

0.3973

0.042

MP

ZrP2H4O9

data_[Zr4P8H16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5083] _cell_length_b [5.478...

3.241

0.349

0.5667

0.232

MP

Li5V(SiO4)2

data_[Li10V2Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.3751] _cell_length_b [7.5601]...

0.218

0.045

0.1152

0.0501

MP

RbV3(SeO6)2

data_[Rb2V6Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [7.1685] _cell_length_b [7.1685...

2.322

0.0

0.4886

0.0

MP

Li2NiH8(CO5)2

data_[Li4Ni2H16C4O20] 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 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

4.422

0.052

0.6425

0.056

MP

Li3Mn2P4HO14

data_[Li3Mn2P4H1O14] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...

3.907

0.051

0.612

0.0552

MP

BaZrF6

data_[Ba4Zr4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.7824] _cell_length_b [11.5372] _cell_length_c [5.6135] _ce...

6.267

0.009

0.7301

0.014

MP

Na2SiO3

data_[Na8Si4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6295] _cell_length_b [6.1576] _cell_length_c [4.8763] _...

3.866

0.0

0.6094

0.0

MP

TbZr6(PO4)9

data_[Tb2Zr12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [8.9391] _cell_length_b [8.9...

3.726

0.008

0.6004

0.0128

MP

H6S(NO2)2

data_[H24S4N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5445] _cell_length_b [8.1...

5.346

0.116

0.6899

0.104

MP

YBiO3

data_[Y6Bi6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.0330] _cell_length_b [6.0330] _cell_length_c [15.2104] _cell_...

2.476

0.048

0.5033

0.0526

MP

Al3BC

data_[Al6B2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5007] _cell_length_b [3.5007] _cell_length_c [11.5612] _c...

0.453

0.0

0.1921

0.0

MP

Li4Cr3CoO8

data_[Li8Cr6Co2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1025] _cell_length_b [5.857...

0.838

0.012

0.2838

0.0176

MP

NaBrO3

data_[Na4Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.8200] _cell_length_b [6.8200] _cell_length_c [6.8200] _ce...

4.481

0.0

0.6458

0.0

MP

SiO2

data_[Si24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [8.6180] _cell_length_b [15.4089] _cell_length_c [9.7078] _cell_angle_alpha [90.0000] _cell_...

5.561

0.017

0.6999

0.0232

MP

K2NaGaP2

data_[K8Na4Ga4P8] 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 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.6551] _cell_length_b [14.6353...

1.308

0.0

0.3659

0.0

MP

VH10SeNO9

data_[V2H20Se2N2O18] 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 Se 2.5500 1.1500 1.0133 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 [6...

2.776

0.109

0.5299

0.0992

MP

Ca3Ti3Si2GeO15

data_[Ca12Ti12Si8Ge4O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

2.882

0.002

0.5387

0.0042

MP

Rb3HoCl6

data_[Rb24Ho8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.1830] _cell_length_b [8.0172] _cell_length_c [12.9783]...

4.985

0.0

0.6724

0.0

MP

LiFe2Si2O7

data_[Li4Fe8Si8O28] 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_1/c] _cell_length_a [5.6663] _cell_length_b [12...

2.013

0.059

0.4566

0.0618

MP

BaTa2O6

data_[Ba12Ta24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [21.4381] _cell_length_b [21.4381] _cell_length_c [3.9795...

2.116

0.0

0.4677

0.0

MP

Sr5Ca3Fe7CoO20

data_[Sr20Ca12Fe28Co4O80] 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_lengt...

0.395

0.027

0.1751

0.0335

MP

NaCa2V3Zn2O12

data_[Na8Ca16V24Zn16O96] 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 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_l...

3.049

0.0

0.5521

0.0

MP

NaCuO

data_[Na8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.8676] _cell_length_b [8.8676] _cell_length_c [4.7275] _ce...

1.272

0.0

0.3604

0.0

MP

Sr7LaCu4(BiO3)8

data_[Sr7La1Cu4Bi8O24] 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 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

0.609

0.308

0.233

0.2127

MP

V3(H3O5)2

data_[V6H12O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.9451] _cell_length_b [8.9575] _cell_length_c [9.0778] _cell_ang...

1.609

0.078

0.4082

0.0768

MP

KTlCl4

data_[K4Tl4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.0927] _cell_length_b [7.0927] _cell_length_c [15.8217] _...

2.324

0.0

0.4888

0.0

MP

LiNbFeO4

data_[Li4Nb4Fe4O16] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2916] _cell_length_b [6.11...

2.165

0.04

0.4728

0.0456

MP

Rh2S3

data_[Rh8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.5617] _cell_length_b [6.0546] _cell_length_c [6.2002] _cell_angle_alpha [90.0000] _cell_an...

0.192

0.001

0.105

0.0024

MP

Li8NiO5F

data_[Li8Ni1O5F1] 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 [P1] _cell_length_a [5.3270] _cell_length_b [5.3321] _...

1.134

0.046

0.3382

0.0509

MP

Na(BH)5

data_[Na8B40H40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7434] _cell_length_b [13.3422] _cell_length_c [12.2734] _...

4.819

0.077

0.6639

0.076

MP

Bi4I3Br

data_[Bi16I12Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3944] _cell_length_b [15.4657] _cell_length_c [20.8511]...

0.825

0.032

0.2811

0.0383

MP

BaCl2

data_[Ba4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0098] _cell_length_b [4.8330] _cell_length_c [9.5504] _cell_angle_alpha [90.0000] _cell_a...

5.113

0.007

0.6787

0.0115

MP

K9Y3Si12(O16F)2

data_[K9Y3Si12O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 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 [6....

4.995

0.0

0.6729

0.0

MP

BN

data_[B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.8801] _cell_length_b [2.5915] _cell_length_c [4.2920] _cell_angle_alpha [90.0000] _cell_angle...

5.775

0.272

0.7094

0.1948

MP

K2Si4O9

data_[K4Si8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [5.0014] _cell_length_b [8.5170] _cell_length_c [12.3244] _cell_...

4.438

0.0

0.6434

0.0

MP

VH6(OF)3

data_[V1H6O3F3] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7788] _cell_length_b [6.1062] _cell...

1.646

1.148

0.413

0.4912

MP

Tb2Se2O7

data_[Tb8Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [10.7087] _cell_length_b [10.7087] _cell_length_c [5.2859...

3.326

0.0

0.5729

0.0

MP

Cs2SmAgCl6

data_[Cs8Sm4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9681] _cell_length_b [...

3.848

0.0

0.6083

0.0

MP

AsH8NO4

data_[As4H32N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [I-42d] _cell_length_a [8.8139] _cell_length_b [8.8139...

2.323

0.203

0.4887

0.1577

MP

LiB(CO2)4

data_[Li4B4C16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5320] _cell_length_b [7.6658]...

3.343

0.104

0.5741

0.0957

MP

TlCoO3

data_[Tl6Co6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2291] _cell_length_b [5.2291] _cell_length_c [14.8104] _cel...

0.464

0.067

0.1952

0.0682

MP

CaYAl3O7

data_[Ca4Y4Al12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [10.9566] _cell_length_b [10.9...

4.202

0.026

0.6299

0.0325

MP

In4Br7

data_[In32Br56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5845] _cell_length_b [7.7119] _cell_length_c [31.9880] _cell_angle_alpha [90.0000] _ce...

2.308

0.01

0.4873

0.0152

MP

Dy2Te5O13

data_[Dy4Te10O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0442] _cell_length_b [8.7770] _cell_length_c [10.7713] _ce...

2.986

0.0

0.5471

0.0

MP

Li4Cr3Ni3(WO8)2

data_[Li8Cr6Ni6W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [...

0.259

0.033

0.1304

0.0392

MP

Rb5Sn(PSe5)3

data_[Rb10Sn2P6Se30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4933] _cell_length_b [12.0...

1.081

0.0

0.3292

0.0

MP

CaTeO3

data_[Ca12Te12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6738] _cell_length_b [5.7500] _cell_length_c [22.9440]...

3.297

0.013

0.5708

0.0188

MP

V2O3

data_[V8O12] 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 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.6455] _cell_length_b [6.2257] _cell_length_c [7.1966] _cell_angle_alpha [90.0000] _cell_angle...

0.411

0.703

0.1799

0.3677

MP

Cr2CuO4

data_[Cr8Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.1019] _cell_length_b [6.1019] _cell_length_c [8.0153] _c...

0.099

0.027

0.0639

0.0335

MP

Mn3Sn(PO4)6

data_[Mn9Sn3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [R3] _cell_length_a [8.5663] _cell_length_b [8.5663]...

0.025

0.064

0.0219

0.0659

MP

KAl2P2H4O11

data_[K4Al8P8H16O44] 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 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_12_12_1] _cell_lengt...

0.507

0.071

0.2069

0.0714

MP

LiMn4(PO4)3

data_[Li4Mn16P12O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [9.9431] _cell_length_b [16.9...

3.312

0.045

0.5719

0.0501

MP

BaAl4(SbO6)2

data_[Ba4Al16Sb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9976] _cell_length_b [9.9...

3.25

0.0

0.5673

0.0

MP

Li2VFe(P2O7)2

data_[Li6V3Fe3P12O42] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7...

1.819

0.001

0.4344

0.0024

MP

SrP2(H2O3)2

data_[Sr2P4H8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8775] _cell_length_b [7.2476] _...

6.48

0.01

0.7386

0.0152

MP

Re2PbC(NO5)2

data_[Re8Pb4C4N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 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...

0.312

0.805

0.1488

0.3995

MP

LiH

data_[Li4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.0002] _cell_length_b [4.0002] _cell_length_c [4.0002] _cell_angle_alpha [90.0000] _cell_an...

2.981

0.0

0.5467

0.0

MP

Cs2TlGaI6

data_[Cs8Tl4Ga4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.3362] _cell_length_b [12...

0.574

0.078

0.2243

0.0768

MP

Ba5(Ga3O7)2

data_[Ba20Ga24O56] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.2657] _cell_length_b [11.9084] _cell_length_c [11.539...

3.065

0.045

0.5533

0.0501

MP

Li4Bi2C4SO16

data_[Li32Bi16C32S8O128] 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 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 [Fddd] _cell_length...

2.051

0.076

0.4607

0.0752

MP

NdPaO4

data_[Nd4Pa4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.5150] _cell_length_b [5.5150] _cell_length_c [10.8959]...

2.76

0.0

0.5286

0.0

MP

Li4Cr(WO4)3

data_[Li4Cr1W3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.0227] _cell_length_b [8.6367] ...

2.256

0.036

0.4821

0.042

MP

Li5TiAs3

data_[Li20Ti4As12] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5243] _cell_length_b [6.0835] _cell_length_c [8.5153] ...

0.589

0.006

0.228

0.0101

MP

LiB2SbO5

data_[Li8B16Sb8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 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 [10.2185] _cell_length_b [10.8...

2.932

0.099

0.5428

0.0922

MP

LiTaSiO5

data_[Li4Ta4Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4963] _cell_length_b [7....

3.793

0.0

0.6047

0.0

MP

Co5NiO12

data_[Co10Ni2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.8966] _cell_length_b [8.4926] _cell_length_c [9.6180] _ce...

1.146

0.034

0.3402

0.0402

MP

Na2CrAsCO7

data_[Na4Cr2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 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...

2.879

0.0

0.5385

0.0

MP

K2AsAuCl6

data_[K8As4Au4Cl24] 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 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3888] _cell_length_b [10...

0.22

0.092

0.116

0.0871

MP

SiSe2

data_[Si4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.2631] _cell_length_b [9.3913] _cell_length_c [5.9319] _cell_angle_alpha [90.0000] _cell_a...

1.898

0.006

0.4436

0.0101

MP

Mg30CrCoO32

data_[Mg30Cr1Co1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5142] _cell_length_b [8...

0.96

0.026

0.3075

0.0325

MP

Y2Al9Si27(N15O)3

data_[Y2Al9Si27N45O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7...

2.466

0.077

0.5024

0.076

MP

HoP2H7O10

data_[Ho4P8H28O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [Pnna] _cell_length_a [10.1058] _cell_length_b [11.326...

0.066

0.372

0.0468

0.2424

MP

WO2

data_[W3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2406] _cell_length_b [3.2406] _cell_length_c [14.0849] _cell_angle_alpha [90.0000] _cell_angl...

1.992

0.269

0.4543

0.1933

MP

As2Pt

data_[As8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0641] _cell_length_b [6.0641] _cell_length_c [6.0641] _cell_angle_alpha [90.0000] _cell_a...

0.079

0.0

0.0537

0.0

MP

SrTeO3

data_[Sr24Te24O72] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [28.6246] _cell_length_b [5.9813] _cell_length_c [15.6124] _c...

3.479

0.002

0.5837

0.0042

MP

Cs2As3

data_[Cs16As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [9.8702] _cell_length_b [10.6500] _cell_length_c [16.0482] _cell_angle_alpha [90.0000] _ce...

0.447

0.0

0.1904

0.0

MP

CsTiZnOF5

data_[Cs4Ti4Zn4O4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a...

3.152

0.0

0.56

0.0