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	AgClO2	data_[Ag4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.8262] _cell_length_b [6.8701] _cell_length_c [7.0228] _cell...	0.912	0.401	0.2984	0.2552
MP	Na3CuO2	data_[Na12Cu4O8] 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 [Ibam] _cell_length_a [5.3413] _cell_length_b [10.5714] _cell_length_c [6.0147] _ce...	1.151	0.023	0.3411	0.0295
MP	K2Cu2(MoO4)3	data_[K8Cu8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0762] _cell_length_b [9.1...	0.089	0.036	0.0589	0.042
MP	Cs2AlAgBr6	data_[Cs8Al4Ag4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9373] _cell_length_b [...	1.47	0.081	0.3895	0.079
MP	Ho(NO3)3	data_[Ho4N12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [11.0825] _cell_length_b [6.1562] _cell_length_c [9.7079] _c...	3.284	0.0	0.5698	0.0
MP	Li2TiFe3O8	data_[Li2Ti1Fe3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9309] _cell_length_b [5.9332]...	0.352	0.046	0.1618	0.0509
MP	Li4Nb(P2O7)2	data_[Li16Nb4P16O56] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [10.1670] _cell_length_b [1...	0.884	0.084	0.293	0.0813
MP	V3Co(PO4)4	data_[V3Co1P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [Pm] _cell_length_a [4.8936] _cell_length_b [5.8918] _c...	0.765	0.039	0.2686	0.0447
MP	Ba4ScReWO12	data_[Ba12Sc3Re3W3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a...	1.884	0.0	0.442	0.0
MP	Li2Fe(CO3)2	data_[Li4Fe2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2458] _cell_length_b [7.66...	4.131	0.031	0.6257	0.0374
MP	TaBiO4	data_[Ta4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6177] _cell_length_b [7.7985] _cell_length_c [7.8389] _cell...	2.902	0.003	0.5404	0.0058
MP	Tl3GaF6	data_[Tl12Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.1572] _cell_length_b [9.1572] _cell_length_c [9.1572] _c...	3.328	0.0	0.573	0.0
MP	Li2Cr(Si2O5)3	data_[Li2Cr1Si6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7033] _cell_length_b [7.335...	1.338	0.093	0.3704	0.0879
MP	NiP3H12NO7	data_[Ni4P12H48N4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 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/c] _cell_length_a...	4.868	0.119	0.6664	0.106
MP	CaMnO2	data_[Ca1Mn1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3065] _cell_length_b [3.3065] _cell_length_c [4.6630] _ce...	0.956	0.064	0.3068	0.0659
MP	LaB5HO10	data_[La4B20H4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5843] _cell_length_b [10.49...	0.149	0.051	0.087	0.0552
MP	Ba2Zr6BCl17	data_[Ba4Zr12B2Cl34] 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 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.8180] _cell_length_b [11...	1.088	0.0	0.3304	0.0
MP	CuReO4	data_[Cu16Re16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.9117] _cell_length_b [13.8590] _cell_length_c [7.8044] _c...	1.451	0.0	0.3868	0.0
MP	KAu(Br2O)2	data_[K4Au4Br16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7711] _cell_length_b [13.1...	0.382	0.367	0.1712	0.2402
MP	NbRhO4	data_[Nb4Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.8112] _cell_length_b [6.8112] _cell_length_c [6.0625] _c...	0.873	0.015	0.2908	0.021
MP	Ca6GaN5	data_[Ca12Ga2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.3337] _cell_length_b [6.3337] _cell_length_c [12.2286...	0.813	0.0	0.2787	0.0
MP	Mg(Hg11N3)2	data_[Mg2Hg44N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.4441] _cell_length_b [7.4441] _cell_length_c [25.5006] _c...	0.045	0.602	0.0347	0.3335
MP	LiSnPO4	data_[Li4Sn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [5.5737] _cell_length_b [7.1074]...	2.668	0.077	0.5206	0.076
MP	H9C3S2BrN2	data_[H18C6S4Br2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7...	3.344	0.413	0.5742	0.2603
MP	CaMg14CO16	data_[Ca1Mg14C1O16] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5850] _cell_length_b [8.5...	1.069	0.271	0.3271	0.1943
MP	Sr2VCO3F5	data_[Sr8V4C4O12F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 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 [P2_1/c] _cell_length_a ...	2.48	0.0	0.5037	0.0
MP	Na3CoO3	data_[Na12Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.5169] _cell_length_b [7.5169] _cell_length_c [7.5169] _c...	1.838	0.057	0.4367	0.0602
MP	Li3FeOF3	data_[Li12Fe4O4F12] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1320] _cell_length_b [6.084...	3.738	0.1	0.6012	0.0929
MP	K5Ag(NO)2	data_[K10Ag2N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 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 [5.2445] _cell_length_b [13.9030]...	0.391	0.591	0.1739	0.3296
MP	BaMg30CO32	data_[Ba1Mg30C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6496] _cell_length_b [8.6...	1.86	0.205	0.4392	0.1589
MP	NaCaPH18SO12	data_[Na4Ca4P4H72S4O48] 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 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...	0.0	0.025	0.0	0.0315
MP	LaCr4(CuO4)3	data_[La2Cr8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Im-3] _cell_length_a [7.4492] _cell_length_b [7.44...	0.206	0.0	0.1105	0.0
MP	HgAsF7	data_[Hg4As4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2989] _cell_length_b [10.2190] _cell_length_c [8.1100] _...	2.494	0.0	0.505	0.0
MP	FeAgAs(S2N3)2	data_[Fe2Ag2As2S8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_...	0.085	0.836	0.0569	0.4087
MP	NdIO	data_[Nd6I6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0764] _cell_length_b [4.0764] _cell_length_c [33.5311] _cell_...	2.19	0.084	0.4754	0.0813
MP	Na3VS3O	data_[Na12V4S12O4] 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 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.7632] _cell_length_b [12.02...	2.02	0.11	0.4573	0.0999
MP	LiNiPO4	data_[Li6Ni6P6O24] 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 [P6_3] _cell_length_a [8.3777] _cell_length_b [8.3777...	3.143	0.061	0.5593	0.0635
MP	LiMn(SiO3)2	data_[Li4Mn4Si8O24] 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 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 [10.0410] _cell_length_b [8.8...	1.281	0.038	0.3618	0.0438
MP	Lu2WO6	data_[Lu16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 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 [16.1094] _cell_length_b [10.9039] _cell_length_c [5.3015] _ce...	2.827	0.05	0.5342	0.0544
MP	Rb2U2O7	data_[Rb2U2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.0239] _cell_length_b [4.0569] _cell_length_c [7.5097] _cell_ang...	1.508	0.063	0.3947	0.0651
MP	CsLu4F13	data_[Cs6Lu24F78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.8201] _cell_length_b [8.0101] _cell_length_c [17.2607] _ce...	5.959	0.026	0.7173	0.0325
MP	MnV3O8	data_[Mn1V3O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6910] _cell_length_b [5.7025] _cell_length_c [7.5795] _cell_ang...	1.078	0.07	0.3287	0.0706
MP	Th(TeO3)2	data_[Th4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 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 [7.2725] _cell_length_b [11.4299] _cell_length_c [8.8402] _...	3.614	0.0	0.593	0.0
MP	NdCl3	data_[Nd2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.5358] _cell_length_b [7.5358] _cell_length_c [4.2595] _cell_angle_alpha [90.0000] _cell...	4.3	0.0	0.6356	0.0
MP	MoS6	data_[Mo2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9526] _cell_length_b [16.6028] _cell_length_c [49.2594] _cell_angle_alpha [90.0000] _cell_...	0.216	1.294	0.1144	0.5247
MP	H36Pb3C10(I5N2)2	data_[H144Pb12C40I40N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_...	1.704	0.05	0.4204	0.0544
MP	Na2Ga2Si3(HO3)4	data_[Na8Ga8Si12H16O48] 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 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...	3.64	0.002	0.5947	0.0042
MP	InRe4H8NO20	data_[In2Re8H16N2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 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 [P-4n2] _cell_length_a...	3.211	0.179	0.5644	0.1438
MP	H4S4N6O	data_[H16S16N24O4] 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 [C2/m] _cell_length_a [18.1547] _cell_length_b [6.3411]...	2.21	0.331	0.4774	0.2236
MP	Li5(CoO2)4	data_[Li20Co16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.2027] _cell_length_b [8.2123] _cell_length_c [8.3575] _cel...	0.63	0.095	0.238	0.0893
MP	Hg(OF)2	data_[Hg4O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9.0250] _cell_length_b [5.4348] _cell_length_c [5.2802] _cell_a...	0.175	0.783	0.0981	0.3929
MP	KH2N	data_[K2H4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6250] _cell_length_b [3.8241] _cell_length_c [6.2832] _cell_a...	2.068	0.0	0.4626	0.0
MP	Li4Ti9O20	data_[Li8Ti18O40] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9738] _cell_length_b [5.9763] _cell_length_c [24.6734] _cel...	1.879	0.069	0.4415	0.0698
MP	Ba2Ca2Zn5Fe3O14	data_[Ba4Ca4Zn10Fe6O28] 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 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_lengt...	0.236	0.184	0.122	0.1468
MP	SiH10(O2F3)2	data_[Si2H20O8F12] 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 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 [6.0903] _cell_length_b [10.10...	6.596	0.0	0.7431	0.0
MP	La5MgRe3O16	data_[La5Mg1Re3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6748] _cell_length_b [5.677...	0.094	0.031	0.0614	0.0374
MP	GaHg3AsSCl4	data_[Ga2Hg6As2S2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_lengt...	2.66	0.0	0.5199	0.0
MP	Li2Co(SiO3)2	data_[Li16Co8Si16O48] 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 [Fdd2] _cell_length_a [7.3042] _cell_length_b [19...	3.005	0.011	0.5486	0.0164
MP	RbHS	data_[Rb2H2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6128] _cell_length_b [5.2236] _cell_length_c [6.9888] _cell...	3.084	0.0	0.5548	0.0
MP	Ga2CoO4	data_[Ga8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8504] _cell_length_b [5.9973] _cell_length_c [8.4643] _cel...	0.471	0.084	0.1971	0.0813
MP	KRb2CO3F	data_[K4Rb8C4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 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 [C2] _cell_length_a [12.4...	3.647	0.016	0.5952	0.0221
MP	K2RbTbV2O8	data_[K2Rb1Tb1V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [...	3.397	0.0	0.578	0.0
MP	LaNbO4	data_[La4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5713] _cell_length_b [11.7007] _cell_length_c [5.3607] _ce...	3.804	0.0	0.6054	0.0
MP	Li3V7O12	data_[Li6V14O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2043] _cell_length_b [9.0652] _cell_length_c [9.9103] _cell_a...	1.103	0.082	0.333	0.0798
MP	Tl2S7N8	data_[Tl8S28N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7231] _cell_length_b [9.6517] _cell_length_c [12.1849] _ce...	1.267	0.508	0.3596	0.2988
MP	LiAg3O2	data_[Li4Ag12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0732] _cell_length_b [10.0776] _cell_length_c [5.7685] _ce...	0.728	0.0	0.2605	0.0
MP	Nd2WO6	data_[Nd16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [17.1295] _cell_length_b [11.7543] _cell_length_c [5.7047] _ce...	3.169	0.055	0.5613	0.0585
MP	Rb(CO)2	data_[Rb4C8O8] 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 [C2/m] _cell_length_a [11.1409] _cell_length_b [6.9612] _cell_length_c [4.5462] _cell_...	2.695	0.199	0.523	0.1555
MP	MnInPt2	data_[Mn2In2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8133] _cell_length_b [11.2390] _cell_length_c [15.8968] _...	0.002	2.156	0.0029	0.6806
MP	K3ScSi2O7	data_[K6Sc2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6808] _cell_length_b [5....	3.638	0.0	0.5946	0.0
MP	BaUO4	data_[Ba4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8836] _cell_length_b [8.2140] _cell_length_c [8.2953] _cell_...	2.114	0.0	0.4675	0.0
MP	KAl(SiO3)2	data_[K8Al8Si16O48] 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 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 [10.4496] _cell_length_b [10...	4.915	0.026	0.6688	0.0325
MP	AgH24C9S3N6ClO4	data_[Ag2H48C18S6N12Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1...	3.314	0.301	0.572	0.2093
MP	Li4Mn3Fe3(PO4)6	data_[Li4Mn3Fe3P6O24] 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 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 [...	0.488	0.089	0.2018	0.0849
MP	Sm2Ge2O7	data_[Sm4Ge4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2067] _cell_length_b [9.3950] _cell_length_c [5.0481] _cel...	3.873	0.011	0.6098	0.0164
MP	Li5Mn2(PO4)3	data_[Li10Mn4P6O24] 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 [P-1] _cell_length_a [8.5062] _cell_length_b [8.5334...	3.683	0.091	0.5976	0.0864
MP	Li10Mg12Fe(PO4)12	data_[Li10Mg12Fe1P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 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 [P-1] _cell_length...	4.482	0.003	0.6459	0.0058
MP	CsBe4(BO3)3	data_[Cs4Be16B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4574] _cell_length_b [13.4...	5.42	0.0	0.6934	0.0
MP	CaSn(BO3)2	data_[Ca3Sn3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9197] _cell_length_b [4.9197]...	3.707	0.0	0.5991	0.0
MP	Li3Fe2CuO6	data_[Li6Fe4Cu2O12] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0411] _cell_length_b [2.9...	0.61	0.028	0.2332	0.0345
MP	Na2VPCO7	data_[Na4V2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...	2.152	0.0	0.4715	0.0
MP	LiCoS2	data_[Li2Co2S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.6873] _cell_length_b [3.4075] _cell_length_c [5.9022] _cell...	0.607	0.003	0.2325	0.0058
MP	LiP3(WO6)2	data_[Li4P12W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6772] _cell_length_b [8.990...	2.634	0.001	0.5177	0.0024
MP	Zn3As2	data_[Zn96As64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.9041] _cell_length_b [11.9041] _cell_length_c [23.9337] _cell_angle_alpha [90.0000...	0.179	0.001	0.0997	0.0024
MP	TiH19C6N3Cl2	data_[Ti4H76C24N12Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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...	2.462	0.14	0.502	0.1198
MP	LiPN2	data_[Li4P4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5714] _cell_length_b [4.5714] _cell_length_c [7.2898] _cell_...	3.802	0.0	0.6053	0.0
MP	Gd5AgSe8	data_[Gd10Ag2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.7588] _cell_length_b [8.7588] _cell_length_c [8.8554] _c...	0.908	0.027	0.2976	0.0335
MP	Cs3Nb2S11	data_[Cs12Nb8S44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.3505] _cell_length_b [8.3677] _cell_length_c [20.1214]...	1.54	0.0	0.3991	0.0
MP	Na3GeMo3O19	data_[Na6Ge2Mo6O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.7339] _cell_length_b [9.464...	0.815	0.597	0.2791	0.3318
MP	Nb3Se10Br3	data_[Nb12Se40Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0231] _cell_length_b [19.5781] _cell_length_c [12.91...	1.247	0.0	0.3565	0.0
MP	ErCu(MoO4)2	data_[Er8Cu8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.6862] _cell_length_b [9.9...	1.414	0.054	0.3816	0.0577
MP	Sr2Si5N8	data_[Sr4Si10N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.7489] _cell_length_b [6.8810] _cell_length_c [9.4048] _...	3.197	0.0	0.5634	0.0
MP	BaF2	data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7996] _cell_length_b [4.1105] _cell_length_c [8.0456] _cell_angle_alpha [90.0000] _cell_ang...	6.855	0.019	0.7529	0.0254
MP	In3SnI5	data_[In12Sn4I20] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0912] _cell_length_b [9.0589] _cell_length_c [17.7769] ...	2.096	0.0	0.4656	0.0
MP	Mn(PO4)2	data_[Mn4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [9.0125] _cell_length_b [4.9148] _cell_length_c [13.5467] _cell...	1.154	0.222	0.3416	0.1684
MP	K5Fe2Te5	data_[K60Fe24Te60] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [17.2291] _cell_length_b [17.2291] _cell_length_c [17.2291]...	0.187	0.006	0.103	0.0101
MP	La2MgSe4	data_[La16Mg8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.1525] _cell_length_b [12.1525] _cell_length_c [12.152...	1.329	0.088	0.3691	0.0842
MP	TeAs(SeF3)2	data_[Te16As16Se32F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [24.1991] _cell_length_b...	1.712	0.065	0.4214	0.0667
MP	LiNbO3	data_[Li8Nb8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2315] _cell_length_b [5.5815] _cell_length_c [17.4592] _cell...	3.038	0.011	0.5512	0.0164
MP	TlCu2P2O7	data_[Tl8Cu16P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.9877] _cell_length_b [9.39...	0.015	0.004	0.0146	0.0073

MP

AgClO2

data_[Ag4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.8262] _cell_length_b [6.8701] _cell_length_c [7.0228] _cell...

0.912

0.401

0.2984

0.2552

MP

Na3CuO2

data_[Na12Cu4O8] 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 [Ibam] _cell_length_a [5.3413] _cell_length_b [10.5714] _cell_length_c [6.0147] _ce...

1.151

0.023

0.3411

0.0295

MP

K2Cu2(MoO4)3

data_[K8Cu8Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0762] _cell_length_b [9.1...

0.089

0.036

0.0589

0.042

MP

Cs2AlAgBr6

data_[Cs8Al4Ag4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9373] _cell_length_b [...

1.47

0.081

0.3895

0.079

MP

Ho(NO3)3

data_[Ho4N12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 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 [11.0825] _cell_length_b [6.1562] _cell_length_c [9.7079] _c...

3.284

0.0

0.5698

0.0

MP

Li2TiFe3O8

data_[Li2Ti1Fe3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9309] _cell_length_b [5.9332]...

0.352

0.046

0.1618

0.0509

MP

Li4Nb(P2O7)2

data_[Li16Nb4P16O56] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [10.1670] _cell_length_b [1...

0.884

0.084

0.293

0.0813

MP

V3Co(PO4)4

data_[V3Co1P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [Pm] _cell_length_a [4.8936] _cell_length_b [5.8918] _c...

0.765

0.039

0.2686

0.0447

MP

Ba4ScReWO12

data_[Ba12Sc3Re3W3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a...

1.884

0.0

0.442

0.0

MP

Li2Fe(CO3)2

data_[Li4Fe2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2458] _cell_length_b [7.66...

4.131

0.031

0.6257

0.0374

MP

TaBiO4

data_[Ta4Bi4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6177] _cell_length_b [7.7985] _cell_length_c [7.8389] _cell...

2.902

0.003

0.5404

0.0058

MP

Tl3GaF6

data_[Tl12Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.1572] _cell_length_b [9.1572] _cell_length_c [9.1572] _c...

3.328

0.0

0.573

0.0

MP

Li2Cr(Si2O5)3

data_[Li2Cr1Si6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7033] _cell_length_b [7.335...

1.338

0.093

0.3704

0.0879

MP

NiP3H12NO7

data_[Ni4P12H48N4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 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/c] _cell_length_a...

4.868

0.119

0.6664

0.106

MP

CaMnO2

data_[Ca1Mn1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3065] _cell_length_b [3.3065] _cell_length_c [4.6630] _ce...

0.956

0.064

0.3068

0.0659

MP

LaB5HO10

data_[La4B20H4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5843] _cell_length_b [10.49...

0.149

0.051

0.087

0.0552

MP

Ba2Zr6BCl17

data_[Ba4Zr12B2Cl34] 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 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.8180] _cell_length_b [11...

1.088

0.0

0.3304

0.0

MP

CuReO4

data_[Cu16Re16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.9117] _cell_length_b [13.8590] _cell_length_c [7.8044] _c...

1.451

0.0

0.3868

0.0

MP

KAu(Br2O)2

data_[K4Au4Br16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7711] _cell_length_b [13.1...

0.382

0.367

0.1712

0.2402

MP

NbRhO4

data_[Nb4Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.8112] _cell_length_b [6.8112] _cell_length_c [6.0625] _c...

0.873

0.015

0.2908

0.021

MP

Ca6GaN5

data_[Ca12Ga2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.3337] _cell_length_b [6.3337] _cell_length_c [12.2286...

0.813

0.0

0.2787

0.0

MP

Mg(Hg11N3)2

data_[Mg2Hg44N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.4441] _cell_length_b [7.4441] _cell_length_c [25.5006] _c...

0.045

0.602

0.0347

0.3335

MP

LiSnPO4

data_[Li4Sn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [5.5737] _cell_length_b [7.1074]...

2.668

0.077

0.5206

0.076

MP

H9C3S2BrN2

data_[H18C6S4Br2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7...

3.344

0.413

0.5742

0.2603

MP

CaMg14CO16

data_[Ca1Mg14C1O16] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5850] _cell_length_b [8.5...

1.069

0.271

0.3271

0.1943

MP

Sr2VCO3F5

data_[Sr8V4C4O12F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 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 [P2_1/c] _cell_length_a ...

2.48

0.0

0.5037

0.0

MP

Na3CoO3

data_[Na12Co4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.5169] _cell_length_b [7.5169] _cell_length_c [7.5169] _c...

1.838

0.057

0.4367

0.0602

MP

Li3FeOF3

data_[Li12Fe4O4F12] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1320] _cell_length_b [6.084...

3.738

0.1

0.6012

0.0929

MP

K5Ag(NO)2

data_[K10Ag2N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 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 [5.2445] _cell_length_b [13.9030]...

0.391

0.591

0.1739

0.3296

MP

BaMg30CO32

data_[Ba1Mg30C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6496] _cell_length_b [8.6...

1.86

0.205

0.4392

0.1589

MP

NaCaPH18SO12

data_[Na4Ca4P4H72S4O48] 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 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...

0.0

0.025

0.0

0.0315

MP

LaCr4(CuO4)3

data_[La2Cr8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Im-3] _cell_length_a [7.4492] _cell_length_b [7.44...

0.206

0.0

0.1105

0.0

MP

HgAsF7

data_[Hg4As4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2989] _cell_length_b [10.2190] _cell_length_c [8.1100] _...

2.494

0.0

0.505

0.0

MP

FeAgAs(S2N3)2

data_[Fe2Ag2As2S8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_...

0.085

0.836

0.0569

0.4087

MP

NdIO

data_[Nd6I6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0764] _cell_length_b [4.0764] _cell_length_c [33.5311] _cell_...

2.19

0.084

0.4754

0.0813

MP

Na3VS3O

data_[Na12V4S12O4] 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 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.7632] _cell_length_b [12.02...

2.02

0.11

0.4573

0.0999

MP

LiNiPO4

data_[Li6Ni6P6O24] 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 [P6_3] _cell_length_a [8.3777] _cell_length_b [8.3777...

3.143

0.061

0.5593

0.0635

MP

LiMn(SiO3)2

data_[Li4Mn4Si8O24] 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 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 [10.0410] _cell_length_b [8.8...

1.281

0.038

0.3618

0.0438

MP

Lu2WO6

data_[Lu16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 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 [16.1094] _cell_length_b [10.9039] _cell_length_c [5.3015] _ce...

2.827

0.05

0.5342

0.0544

MP

Rb2U2O7

data_[Rb2U2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.0239] _cell_length_b [4.0569] _cell_length_c [7.5097] _cell_ang...

1.508

0.063

0.3947

0.0651

MP

CsLu4F13

data_[Cs6Lu24F78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.8201] _cell_length_b [8.0101] _cell_length_c [17.2607] _ce...

5.959

0.026

0.7173

0.0325

MP

MnV3O8

data_[Mn1V3O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6910] _cell_length_b [5.7025] _cell_length_c [7.5795] _cell_ang...

1.078

0.07

0.3287

0.0706

MP

Th(TeO3)2

data_[Th4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 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 [7.2725] _cell_length_b [11.4299] _cell_length_c [8.8402] _...

3.614

0.0

0.593

0.0

MP

NdCl3

data_[Nd2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.5358] _cell_length_b [7.5358] _cell_length_c [4.2595] _cell_angle_alpha [90.0000] _cell...

4.3

0.0

0.6356

0.0

MP

MoS6

data_[Mo2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9526] _cell_length_b [16.6028] _cell_length_c [49.2594] _cell_angle_alpha [90.0000] _cell_...

0.216

1.294

0.1144

0.5247

MP

H36Pb3C10(I5N2)2

data_[H144Pb12C40I40N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_...

1.704

0.05

0.4204

0.0544

MP

Na2Ga2Si3(HO3)4

data_[Na8Ga8Si12H16O48] 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 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a...

3.64

0.002

0.5947

0.0042

MP

InRe4H8NO20

data_[In2Re8H16N2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 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 [P-4n2] _cell_length_a...

3.211

0.179

0.5644

0.1438

MP

H4S4N6O

data_[H16S16N24O4] 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 [C2/m] _cell_length_a [18.1547] _cell_length_b [6.3411]...

2.21

0.331

0.4774

0.2236

MP

Li5(CoO2)4

data_[Li20Co16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.2027] _cell_length_b [8.2123] _cell_length_c [8.3575] _cel...

0.63

0.095

0.238

0.0893

MP

Hg(OF)2

data_[Hg4O8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9.0250] _cell_length_b [5.4348] _cell_length_c [5.2802] _cell_a...

0.175

0.783

0.0981

0.3929

MP

KH2N

data_[K2H4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6250] _cell_length_b [3.8241] _cell_length_c [6.2832] _cell_a...

2.068

0.0

0.4626

0.0

MP

Li4Ti9O20

data_[Li8Ti18O40] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9738] _cell_length_b [5.9763] _cell_length_c [24.6734] _cel...

1.879

0.069

0.4415

0.0698

MP

Ba2Ca2Zn5Fe3O14

data_[Ba4Ca4Zn10Fe6O28] 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 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_lengt...

0.236

0.184

0.122

0.1468

MP

SiH10(O2F3)2

data_[Si2H20O8F12] 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 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 [6.0903] _cell_length_b [10.10...

6.596

0.0

0.7431

0.0

MP

La5MgRe3O16

data_[La5Mg1Re3O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6748] _cell_length_b [5.677...

0.094

0.031

0.0614

0.0374

MP

GaHg3AsSCl4

data_[Ga2Hg6As2S2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_lengt...

2.66

0.0

0.5199

0.0

MP

Li2Co(SiO3)2

data_[Li16Co8Si16O48] 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 [Fdd2] _cell_length_a [7.3042] _cell_length_b [19...

3.005

0.011

0.5486

0.0164

MP

RbHS

data_[Rb2H2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6128] _cell_length_b [5.2236] _cell_length_c [6.9888] _cell...

3.084

0.0

0.5548

0.0

MP

Ga2CoO4

data_[Ga8Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8504] _cell_length_b [5.9973] _cell_length_c [8.4643] _cel...

0.471

0.084

0.1971

0.0813

MP

KRb2CO3F

data_[K4Rb8C4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 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 [C2] _cell_length_a [12.4...

3.647

0.016

0.5952

0.0221

MP

K2RbTbV2O8

data_[K2Rb1Tb1V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [...

3.397

0.0

0.578

0.0

MP

LaNbO4

data_[La4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5713] _cell_length_b [11.7007] _cell_length_c [5.3607] _ce...

3.804

0.0

0.6054

0.0

MP

Li3V7O12

data_[Li6V14O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.2043] _cell_length_b [9.0652] _cell_length_c [9.9103] _cell_a...

1.103

0.082

0.333

0.0798

MP

Tl2S7N8

data_[Tl8S28N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7231] _cell_length_b [9.6517] _cell_length_c [12.1849] _ce...

1.267

0.508

0.3596

0.2988

MP

LiAg3O2

data_[Li4Ag12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0732] _cell_length_b [10.0776] _cell_length_c [5.7685] _ce...

0.728

0.0

0.2605

0.0

MP

Nd2WO6

data_[Nd16W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [17.1295] _cell_length_b [11.7543] _cell_length_c [5.7047] _ce...

3.169

0.055

0.5613

0.0585

MP

Rb(CO)2

data_[Rb4C8O8] 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 [C2/m] _cell_length_a [11.1409] _cell_length_b [6.9612] _cell_length_c [4.5462] _cell_...

2.695

0.199

0.523

0.1555

MP

MnInPt2

data_[Mn2In2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8133] _cell_length_b [11.2390] _cell_length_c [15.8968] _...

0.002

2.156

0.0029

0.6806

MP

K3ScSi2O7

data_[K6Sc2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6808] _cell_length_b [5....

3.638

0.0

0.5946

0.0

MP

BaUO4

data_[Ba4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8836] _cell_length_b [8.2140] _cell_length_c [8.2953] _cell_...

2.114

0.0

0.4675

0.0

MP

KAl(SiO3)2

data_[K8Al8Si16O48] 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 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 [10.4496] _cell_length_b [10...

4.915

0.026

0.6688

0.0325

MP

AgH24C9S3N6ClO4

data_[Ag2H48C18S6N12Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1...

3.314

0.301

0.572

0.2093

MP

Li4Mn3Fe3(PO4)6

data_[Li4Mn3Fe3P6O24] 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 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 [...

0.488

0.089

0.2018

0.0849

MP

Sm2Ge2O7

data_[Sm4Ge4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2067] _cell_length_b [9.3950] _cell_length_c [5.0481] _cel...

3.873

0.011

0.6098

0.0164

MP

Li5Mn2(PO4)3

data_[Li10Mn4P6O24] 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 [P-1] _cell_length_a [8.5062] _cell_length_b [8.5334...

3.683

0.091

0.5976

0.0864

MP

Li10Mg12Fe(PO4)12

data_[Li10Mg12Fe1P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 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 [P-1] _cell_length...

4.482

0.003

0.6459

0.0058

MP

CsBe4(BO3)3

data_[Cs4Be16B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4574] _cell_length_b [13.4...

5.42

0.0

0.6934

0.0

MP

CaSn(BO3)2

data_[Ca3Sn3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9197] _cell_length_b [4.9197]...

3.707

0.0

0.5991

0.0

MP

Li3Fe2CuO6

data_[Li6Fe4Cu2O12] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0411] _cell_length_b [2.9...

0.61

0.028

0.2332

0.0345

MP

Na2VPCO7

data_[Na4V2P2C2O14] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...

2.152

0.0

0.4715

0.0

MP

LiCoS2

data_[Li2Co2S4] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.6873] _cell_length_b [3.4075] _cell_length_c [5.9022] _cell...

0.607

0.003

0.2325

0.0058

MP

LiP3(WO6)2

data_[Li4P12W8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6772] _cell_length_b [8.990...

2.634

0.001

0.5177

0.0024

MP

Zn3As2

data_[Zn96As64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [11.9041] _cell_length_b [11.9041] _cell_length_c [23.9337] _cell_angle_alpha [90.0000...

0.179

0.001

0.0997

0.0024

MP

TiH19C6N3Cl2

data_[Ti4H76C24N12Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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...

2.462

0.14

0.502

0.1198

MP

LiPN2

data_[Li4P4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5714] _cell_length_b [4.5714] _cell_length_c [7.2898] _cell_...

3.802

0.0

0.6053

0.0

MP

Gd5AgSe8

data_[Gd10Ag2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.7588] _cell_length_b [8.7588] _cell_length_c [8.8554] _c...

0.908

0.027

0.2976

0.0335

MP

Cs3Nb2S11

data_[Cs12Nb8S44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.3505] _cell_length_b [8.3677] _cell_length_c [20.1214]...

1.54

0.0

0.3991

0.0

MP

Na3GeMo3O19

data_[Na6Ge2Mo6O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.7339] _cell_length_b [9.464...

0.815

0.597

0.2791

0.3318

MP

Nb3Se10Br3

data_[Nb12Se40Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0231] _cell_length_b [19.5781] _cell_length_c [12.91...

1.247

0.0

0.3565

0.0

MP

ErCu(MoO4)2

data_[Er8Cu8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.6862] _cell_length_b [9.9...

1.414

0.054

0.3816

0.0577

MP

Sr2Si5N8

data_[Sr4Si10N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.7489] _cell_length_b [6.8810] _cell_length_c [9.4048] _...

3.197

0.0

0.5634

0.0

MP

BaF2

data_[Ba4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7996] _cell_length_b [4.1105] _cell_length_c [8.0456] _cell_angle_alpha [90.0000] _cell_ang...

6.855

0.019

0.7529

0.0254

MP

In3SnI5

data_[In12Sn4I20] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0912] _cell_length_b [9.0589] _cell_length_c [17.7769] ...

2.096

0.0

0.4656

0.0

MP

Mn(PO4)2

data_[Mn4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [9.0125] _cell_length_b [4.9148] _cell_length_c [13.5467] _cell...

1.154

0.222

0.3416

0.1684

MP

K5Fe2Te5

data_[K60Fe24Te60] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [17.2291] _cell_length_b [17.2291] _cell_length_c [17.2291]...

0.187

0.006

0.103

0.0101

MP

La2MgSe4

data_[La16Mg8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.1525] _cell_length_b [12.1525] _cell_length_c [12.152...

1.329

0.088

0.3691

0.0842

MP

TeAs(SeF3)2

data_[Te16As16Se32F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [24.1991] _cell_length_b...

1.712

0.065

0.4214

0.0667

MP

LiNbO3

data_[Li8Nb8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2315] _cell_length_b [5.5815] _cell_length_c [17.4592] _cell...

3.038

0.011

0.5512

0.0164

MP

TlCu2P2O7

data_[Tl8Cu16P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.9877] _cell_length_b [9.39...

0.015

0.004

0.0146

0.0073