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	HoScO3	data_[Ho4Sc4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7333] _cell_length_b [7.9748] _cell_length_c [5.4375] _cel...	4.476	0.037	0.6455	0.0429
MP	NaDyO2	data_[Na3Dy3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4310] _cell_length_b [3.4310] _cell_length_c [16.7136] _cel...	4.075	0.011	0.6223	0.0164
MP	MnH4(SO6)2	data_[Mn4H16S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [Pnma] _cell_length_a [9.4769] _cell_length_b [18.2081...	0.162	0.229	0.0926	0.1722
MP	CsMnMo(OF)3	data_[Cs4Mn4Mo4O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	0.019	0.079	0.0176	0.0775
MP	Na2ScAgCl6	data_[Na8Sc4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 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 [10.3399] _cell_length_b [...	3.133	0.125	0.5586	0.11
MP	Na3Fe2P2O8F3	data_[Na24Fe16P16O64F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mbc] _cell_le...	2.343	0.0	0.4907	0.0
MP	MgGaCo2	data_[Mg2Ga2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0929] _cell_length_b [10.1162] _cell_length_c [14.4754] ...	0.003	2.282	0.004	0.6991
MP	K3H2S2NO7	data_[K6H4S4N2O14] 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 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 [P-1] _cell_length_a [6.818...	4.642	0.086	0.6546	0.0827
MP	Cs2AgAsS4	data_[Cs4Ag2As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9344] _cell_length_b [7.3533...	1.562	0.0	0.402	0.0
MP	Ba3(PO4)2	data_[Ba9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6891] _cell_length_b [5.6891] _cell_length_c [21.3702] _cell...	5.142	0.0	0.6802	0.0
MP	Na2H4(SO4)3	data_[Na8H16S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pna2_1] _cell_length_a [10.2621] _cell_length_b [7.0...	5.701	0.0	0.7061	0.0
MP	LiCrF4	data_[Li16Cr16F64] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.7072] _cell_length_b [10.2222] _cell_length_c [7.3632] ...	3.031	0.041	0.5507	0.0465
MP	Li3(FeO3)2	data_[Li6Fe4O12] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8688] _cell_length_b [6.0096] _cell_length_c [6.5397] _cell...	0.388	0.078	0.173	0.0768
MP	La2CuO4	data_[La24Cu12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.3814] _cell_length_b [39.5160] _cell_length_c [5.4393]...	0.055	0.077	0.0406	0.076
MP	Ca2B5H2ClO10	data_[Ca2B5H2Cl1O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6....	5.018	0.004	0.674	0.0073
MP	CuBi(PSe3)2	data_[Cu2Bi2P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6123] _cell_length_b [6.6...	0.654	0.013	0.2437	0.0188
MP	Cs5GeAs3	data_[Cs20Ge4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.9149] _cell_length_b [6.1225] _cell_length_c [16.3166]...	0.562	0.0	0.2213	0.0
MP	SrBrCl	data_[Sr4Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2451] _cell_length_b [7.2451] _cell_length_c [7.2451] _c...	2.901	0.449	0.5403	0.2754
MP	La9In(SiS7)3	data_[La54In6Si18S126] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [18.0420] _cell_length_b [18...	1.928	0.0	0.4471	0.0
MP	K3Si5H2O11	data_[K12Si20H8O44] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.9495] _cell_length_b [7.9990]...	0.001	0.199	0.0017	0.1555
MP	BaCuPClO4	data_[Ba4Cu4P4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_le...	0.465	0.005	0.1954	0.0088
MP	KMn6As7O24	data_[K2Mn12As14O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6173] _cell_length_b [28...	1.394	0.0	0.3787	0.0
MP	P4S5	data_[P8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9205] _cell_length_b [11.5621] _cell_length_c [7.5148] _cell_angle_alpha [90.0000] _cell_ang...	2.489	0.006	0.5045	0.0101
MP	Li3VSi2O7	data_[Li12V4Si8O28] 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 [Pnma] _cell_length_a [8.9863] _cell_length_b [12.54...	2.131	0.051	0.4693	0.0552
MP	TeAuBr8	data_[Te2Au2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2887] _cell_length_b [9.3351] _cell_length_c [10.8830] _c...	0.807	0.328	0.2774	0.2222
MP	LiMnF3	data_[Li8Mn8F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.9873] _cell_length_b [11.8906] _cell_length_c [4.7767] _ce...	3.521	0.103	0.5866	0.095
MP	NaSr3NdTi5O15	data_[Na4Sr12Nd4Ti20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_len...	1.916	0.014	0.4457	0.0199
MP	MoSe2	data_[Mo3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3269] _cell_length_b [3.3269] _cell_length_c [33.1771] _cell_angle_alpha [90.0000] _cell...	1.16	0.005	0.3425	0.0088
MP	Li3V3P8O29	data_[Li12V12P32O116] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.9108] _cell_length_b [9.7...	1.292	0.049	0.3635	0.0535
MP	Na3CoO3	data_[Na72Co24O72] 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 [Cmce] _cell_length_a [10.9648] _cell_length_b [12.3460] _cell_length_c [16.3483]...	0.324	0.106	0.1528	0.0971
MP	Li4Mn3Co5O16	data_[Li8Mn6Co10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8457] _cell_length_b [5.723...	0.199	0.065	0.1078	0.0667
MP	VS2Br2N3	data_[V2S4Br4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [6.0569] _cell_length_b [7.8680] _c...	0.777	0.218	0.2711	0.1661
MP	Ba4YCu(WO6)2	data_[Ba4Y1Cu1W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a...	0.32	0.024	0.1514	0.0305
MP	CaZrGeO5	data_[Ca2Zr2Ge2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6718] _cell_length_b [5.819...	3.678	0.01	0.5972	0.0152
MP	CuWO4	data_[Cu2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4729] _cell_length_b [6.4294] _cell_length_c [6.7209] _cell_an...	0.644	0.195	0.2414	0.1532
MP	TlMo2Cl7O2	data_[Tl2Mo4Cl14O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2670] _cell_length_b [9.625...	2.543	0.055	0.5095	0.0585
MP	Bi12PbO20	data_[Bi24Pb2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [10.4298] _cell_length_b [10.4298] _cell_length_c [10.4298] _...	1.692	0.017	0.4189	0.0232
MP	K4Pt2(SO4)5	data_[K16Pt8S20O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.9663] _cell_length_b [13.6496...	1.705	0.0	0.4205	0.0
MP	Li2Ti3V3O12	data_[Li2Ti3V3O12] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1956] _cell_length_b [6.0909]...	1.027	0.096	0.3197	0.09
MP	CsI3F16	data_[Cs8I24F128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [14.4009] _cell_length_b [14.4009] _cell_length_c [14.4009] ...	4.244	0.0	0.6323	0.0
MP	Sn2P3O10	data_[Sn4P6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1649] _cell_length_b [9.4613] _cell_length_c [9.4118] _cel...	0.045	0.079	0.0347	0.0775
MP	RbDyO2	data_[Rb3Dy3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5128] _cell_length_b [3.5128] _cell_length_c [19.6902] _cel...	3.602	0.0	0.5922	0.0
MP	VBO4	data_[V6B6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6025] _cell_length_b [7.8333] _cell_length_c [8.6663] _cell_ang...	2.653	0.068	0.5193	0.069
MP	LiV3O6	data_[Li2V6O12] 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/m] _cell_length_a [5.2220] _cell_length_b [8.7835] _cell_length_c [5.2591] _cell_...	0.362	0.129	0.165	0.1127
MP	LiSn(PO3)3	data_[Li2Sn2P6O18] 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 [6.8628] _cell_length_b [7.3338]...	4.115	0.016	0.6247	0.0221
MP	Li6VFe3(PO4)6	data_[Li6V1Fe3P6O24] 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 [8....	1.754	0.05	0.4266	0.0544
MP	AgBiS2	data_[Ag3Bi3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0484] _cell_length_b [4.0484] _cell_length_c [19.1103] _ce...	0.492	0.017	0.2029	0.0232
MP	KCuO	data_[K8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [9.3866] _cell_length_b [9.3866] _cell_length_c [5.5578] _cell_...	1.217	0.001	0.3518	0.0024
MP	CaB2(HO)8	data_[Ca2B4H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-1] _cell_length_a [5.7325] _cell_length_b [7.7343] ...	5.333	0.034	0.6893	0.0402
MP	Ga3P3H6CNO13	data_[Ga24P24H48C8N8O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	0.527	0.131	0.2122	0.114
MP	Li2CrO3	data_[Li8Cr4O12] 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 [Cc] _cell_length_a [5.1542] _cell_length_b [8.6247] _cell_length_c [4.9994] _cell_...	0.958	0.054	0.3071	0.0577
MP	SbH3CSCl6O	data_[Sb4H12C4S4Cl24O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	2.046	0.157	0.4602	0.1305
MP	RbCr(SO4)2	data_[Rb1Cr1S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.0798] _cell_length_b [5.0798]...	2.733	0.035	0.5263	0.0411
MP	Li3Mo2P5O18	data_[Li6Mo4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 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 [6.6426] _cell_length_b [9.5650...	1.436	0.058	0.3847	0.061
MP	CuNCl3	data_[Cu4N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.2540] _cell_length_b [14.0214] _cell_length_c [9.5657] _...	0.26	0.97	0.1308	0.4462
MP	Ba2TbTaO6	data_[Ba8Tb4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5600] _cell_length_b [8.5...	3.371	0.002	0.5761	0.0042
MP	MgZr4(PO4)6	data_[Mg2Zr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [Pc] _cell_length_a [8.9835] _cell_length_b [9.1111]...	4.292	0.0	0.6351	0.0
MP	Rb2CaH4	data_[Rb4Ca2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5131] _cell_length_b [4.5131] _cell_length_c [14.8399] _c...	3.302	0.009	0.5711	0.014
MP	NaH9O5	data_[Na2H18O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1913] _cell_length_b [7.9639] _cell_length_c [9.2793] _cell_a...	4.202	0.029	0.6299	0.0354
MP	Zn(Bi19O30)2	data_[Zn1Bi38O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [14.7032] _cell_length_b [14.7032] _cell_length_c [8.9992] _ce...	0.918	0.029	0.2996	0.0354
MP	Cr2O3	data_[Cr8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.3140] _cell_length_b [5.1367] _cell_length_c [5.2996] _cell_angle_alpha [90.0000] _cell_an...	2.406	0.038	0.4968	0.0438
MP	P4H36W(C6Cl)2	data_[P8H72W2C24Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [...	1.036	0.043	0.3213	0.0483
MP	LiMn10(PO4)7	data_[Li6Mn60P42O168] 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 [R3c] _cell_length_a [10.2487] _cell_length_b [10....	3.014	0.078	0.5493	0.0768
MP	Li4TiCo5O12	data_[Li8Ti2Co10O24] 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 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 [4.9630] _cell_length_b [4.98...	0.754	0.096	0.2662	0.09
MP	Rb6Si10O23	data_[Rb6Si10O23] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6590] _cell_length_b [9.6590] _cell_length_c [8.2998] _c...	4.044	0.017	0.6204	0.0232
MP	NaSmO2	data_[Na4Sm4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.7191] _cell_length_b [4.7191] _cell_length_c [10.7920] ...	3.653	0.0	0.5956	0.0
MP	Fe8SiO12	data_[Fe16Si2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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/m] _cell_length_a [8.4844] _cell_length_b [6.0030] _cell_length_c [9.1198] _...	0.445	0.06	0.1898	0.0626
MP	SrH4O3	data_[Sr2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.6877] _cell_length_b [6.2305] _cell_length_c [6.7690] _cell...	4.337	0.003	0.6377	0.0058
MP	ScMoN3	data_[Sc4Mo4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7161] _cell_length_b [7.8207] _cell_length_c [8.1247] _cell...	1.25	0.122	0.357	0.108
MP	Li3Fe4(P2O7)4	data_[Li6Fe8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.2686] _cell_length_b [9.7574...	0.004	0.103	0.0051	0.095
MP	NaLi5Mn2P2(CO7)2	data_[Na2Li10Mn4P4C4O28] 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 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...	1.556	0.056	0.4012	0.0594
MP	Ti(SiO3)2	data_[Ti8Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.3239] _cell_length_b [18.2132] _cell_length_c [8.8894] _c...	3.305	0.053	0.5714	0.0569
MP	Te3W2Se4(Cl4O)2	data_[Te12W8Se16Cl32O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a...	1.068	0.049	0.327	0.0535
MP	BaCa2I6	data_[Ba2Ca4I12] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.6947] _cell_length_b [7.6947] _cell_length_c [14.6954]...	3.186	0.05	0.5626	0.0544
MP	Sr2MgHg	data_[Sr4Mg2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.7627] _cell_length_b [14.8966] _cell_length_c [18.0302] ...	0.456	1.335	0.1929	0.5337
MP	CaTiF6	data_[Ca4Ti4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3456] _cell_length_b [8.3456] _cell_length_c [8.3456] _ce...	4.583	0.0	0.6514	0.0
MP	K2CeCuI6	data_[K8Ce4Cu4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9589] _cell_length_b [11.9...	0.37	0.107	0.1675	0.0978
MP	Cr2ReO6	data_[Cr4Re2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.6102] _cell_length_b [4.6102] _cell_length_c [9.1601] ...	0.08	0.047	0.0543	0.0518
MP	CsK2BiCl6	data_[Cs8K16Bi8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.0666] _cell_length_b [7....	3.933	0.0	0.6136	0.0
MP	KNa4GeAs3	data_[K4Na16Ge4As12] 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 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2939] _cell_length_b [4....	0.699	0.0	0.2541	0.0
MP	Li3CrO4	data_[Li12Cr4O16] 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 [P4_122] _cell_length_a [5.7967] _cell_length_b [5.7967] _cell_length_c [8.2326] _...	0.833	0.09	0.2828	0.0857
MP	Nd(BO2)3	data_[Nd4B12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9112] _cell_length_b [8.1749] _cell_length_c [6.4384] _cell...	5.421	0.012	0.6934	0.0176
MP	Rb2Ti(TeO4)3	data_[Rb6Ti3Te9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2752] _cell_length_b [7.27...	1.646	0.0	0.413	0.0
MP	AlHO2	data_[Al2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.1862] _cell_length_b [4.7342] _cell_length_c [2.8627] _cell_a...	5.914	0.051	0.7154	0.0552
MP	NaLaO2	data_[Na8La8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9569] _cell_length_b [14.0938] _cell_length_c [6.4432] _ce...	3.846	0.024	0.6081	0.0305
MP	KNaNb2O6	data_[K1Na1Nb2O6] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0838] _cell_length_b [4.0025] _...	1.982	0.018	0.4532	0.0243
MP	Tm2Te3	data_[Tm32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.6357] _cell_length_b [12.1728] _cell_length_c [26.0701] _cell_angle_alpha [90.0000] _ce...	0.579	0.0	0.2256	0.0
MP	Lu(CuS)3	data_[Lu6Cu18S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6424] _cell_length_b [6.6424] _cell_length_c [18.8187] _ce...	1.545	0.005	0.3998	0.0088
MP	IrI3	data_[Ir4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9562] _cell_length_b [12.0402] _cell_length_c [7.4726] _cell_angle_alpha [90.0000] _cell_a...	1.385	0.0	0.3774	0.0
MP	Er(CuTe)3	data_[Er4Cu12Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.7974] _cell_length_b [7.6263] _cell_length_c [6.9431...	0.384	0.004	0.1718	0.0073
MP	GdY3V4O16	data_[Gd2Y6V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.3889] _cell_length_b [10.2388]...	2.946	0.0	0.5439	0.0
MP	KLaSiS4	data_[K2La2Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.6431] _cell_length_b [6.7329]...	2.869	0.0	0.5377	0.0
MP	Sr2Ce2YCoCu2O11	data_[Sr8Ce8Y4Co4Cu8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...	0.418	0.027	0.182	0.0335
MP	LiMn2(BO3)2	data_[Li1Mn2B2O6] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1910] _cell_length_b [5.2750] _...	0.722	0.074	0.2592	0.0737
MP	Li4MnO3	data_[Li16Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.4786] _cell_length_b [5.0861] _cell_length_c [6.7957] _cel...	1.44	0.085	0.3853	0.082
MP	GeO2	data_[Ge2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4288] _cell_length_b [4.5266] _cell_length_c [2.9047] _cell_angle_alpha [90.0000] _cell_ang...	1.371	0.085	0.3753	0.082
MP	Na3Dy(PO4)2	data_[Na24Dy8P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.9488] _cell_length_b [5...	4.952	0.0	0.6707	0.0
MP	HgPd2Pb	data_[Hg2Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.5043] _cell_length_b [11.7736] _cell_length_c [16.6514] ...	0.669	1.348	0.2472	0.5365
MP	HgHNO4	data_[Hg4H4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [6.6588] _cell_length_b [7.3580...	1.566	0.0	0.4026	0.0
MP	SiO2	data_[Si6O12] 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 [P2_1/c] _cell_length_a [6.9567] _cell_length_b [4.1274] _cell_length_c [5.0753] _cell_angle_alpha [90.0000] _cell_...	5.385	0.247	0.6918	0.1818

MP

HoScO3

data_[Ho4Sc4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7333] _cell_length_b [7.9748] _cell_length_c [5.4375] _cel...

4.476

0.037

0.6455

0.0429

MP

NaDyO2

data_[Na3Dy3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4310] _cell_length_b [3.4310] _cell_length_c [16.7136] _cel...

4.075

0.011

0.6223

0.0164

MP

MnH4(SO6)2

data_[Mn4H16S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [Pnma] _cell_length_a [9.4769] _cell_length_b [18.2081...

0.162

0.229

0.0926

0.1722

MP

CsMnMo(OF)3

data_[Cs4Mn4Mo4O12F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

0.019

0.079

0.0176

0.0775

MP

Na2ScAgCl6

data_[Na8Sc4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 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 [10.3399] _cell_length_b [...

3.133

0.125

0.5586

0.11

MP

Na3Fe2P2O8F3

data_[Na24Fe16P16O64F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mbc] _cell_le...

2.343

0.0

0.4907

0.0

MP

MgGaCo2

data_[Mg2Ga2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0929] _cell_length_b [10.1162] _cell_length_c [14.4754] ...

0.003

2.282

0.004

0.6991

MP

K3H2S2NO7

data_[K6H4S4N2O14] 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 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 [P-1] _cell_length_a [6.818...

4.642

0.086

0.6546

0.0827

MP

Cs2AgAsS4

data_[Cs4Ag2As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9344] _cell_length_b [7.3533...

1.562

0.0

0.402

0.0

MP

Ba3(PO4)2

data_[Ba9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6891] _cell_length_b [5.6891] _cell_length_c [21.3702] _cell...

5.142

0.0

0.6802

0.0

MP

Na2H4(SO4)3

data_[Na8H16S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [Pna2_1] _cell_length_a [10.2621] _cell_length_b [7.0...

5.701

0.0

0.7061

0.0

MP

LiCrF4

data_[Li16Cr16F64] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.7072] _cell_length_b [10.2222] _cell_length_c [7.3632] ...

3.031

0.041

0.5507

0.0465

MP

Li3(FeO3)2

data_[Li6Fe4O12] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8688] _cell_length_b [6.0096] _cell_length_c [6.5397] _cell...

0.388

0.078

0.173

0.0768

MP

La2CuO4

data_[La24Cu12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.3814] _cell_length_b [39.5160] _cell_length_c [5.4393]...

0.055

0.077

0.0406

0.076

MP

Ca2B5H2ClO10

data_[Ca2B5H2Cl1O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6....

5.018

0.004

0.674

0.0073

MP

CuBi(PSe3)2

data_[Cu2Bi2P4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6123] _cell_length_b [6.6...

0.654

0.013

0.2437

0.0188

MP

Cs5GeAs3

data_[Cs20Ge4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.9149] _cell_length_b [6.1225] _cell_length_c [16.3166]...

0.562

0.0

0.2213

0.0

MP

SrBrCl

data_[Sr4Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2451] _cell_length_b [7.2451] _cell_length_c [7.2451] _c...

2.901

0.449

0.5403

0.2754

MP

La9In(SiS7)3

data_[La54In6Si18S126] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [18.0420] _cell_length_b [18...

1.928

0.0

0.4471

0.0

MP

K3Si5H2O11

data_[K12Si20H8O44] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.9495] _cell_length_b [7.9990]...

0.001

0.199

0.0017

0.1555

MP

BaCuPClO4

data_[Ba4Cu4P4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_le...

0.465

0.005

0.1954

0.0088

MP

KMn6As7O24

data_[K2Mn12As14O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6173] _cell_length_b [28...

1.394

0.0

0.3787

0.0

MP

P4S5

data_[P8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.9205] _cell_length_b [11.5621] _cell_length_c [7.5148] _cell_angle_alpha [90.0000] _cell_ang...

2.489

0.006

0.5045

0.0101

MP

Li3VSi2O7

data_[Li12V4Si8O28] 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 [Pnma] _cell_length_a [8.9863] _cell_length_b [12.54...

2.131

0.051

0.4693

0.0552

MP

TeAuBr8

data_[Te2Au2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2887] _cell_length_b [9.3351] _cell_length_c [10.8830] _c...

0.807

0.328

0.2774

0.2222

MP

LiMnF3

data_[Li8Mn8F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.9873] _cell_length_b [11.8906] _cell_length_c [4.7767] _ce...

3.521

0.103

0.5866

0.095

MP

NaSr3NdTi5O15

data_[Na4Sr12Nd4Ti20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_len...

1.916

0.014

0.4457

0.0199

MP

MoSe2

data_[Mo3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3269] _cell_length_b [3.3269] _cell_length_c [33.1771] _cell_angle_alpha [90.0000] _cell...

1.16

0.005

0.3425

0.0088

MP

Li3V3P8O29

data_[Li12V12P32O116] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.9108] _cell_length_b [9.7...

1.292

0.049

0.3635

0.0535

MP

Na3CoO3

data_[Na72Co24O72] 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 [Cmce] _cell_length_a [10.9648] _cell_length_b [12.3460] _cell_length_c [16.3483]...

0.324

0.106

0.1528

0.0971

MP

Li4Mn3Co5O16

data_[Li8Mn6Co10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.8457] _cell_length_b [5.723...

0.199

0.065

0.1078

0.0667

MP

VS2Br2N3

data_[V2S4Br4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [6.0569] _cell_length_b [7.8680] _c...

0.777

0.218

0.2711

0.1661

MP

Ba4YCu(WO6)2

data_[Ba4Y1Cu1W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a...

0.32

0.024

0.1514

0.0305

MP

CaZrGeO5

data_[Ca2Zr2Ge2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6718] _cell_length_b [5.819...

3.678

0.01

0.5972

0.0152

MP

CuWO4

data_[Cu2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4729] _cell_length_b [6.4294] _cell_length_c [6.7209] _cell_an...

0.644

0.195

0.2414

0.1532

MP

TlMo2Cl7O2

data_[Tl2Mo4Cl14O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2670] _cell_length_b [9.625...

2.543

0.055

0.5095

0.0585

MP

Bi12PbO20

data_[Bi24Pb2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [10.4298] _cell_length_b [10.4298] _cell_length_c [10.4298] _...

1.692

0.017

0.4189

0.0232

MP

K4Pt2(SO4)5

data_[K16Pt8S20O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.9663] _cell_length_b [13.6496...

1.705

0.0

0.4205

0.0

MP

Li2Ti3V3O12

data_[Li2Ti3V3O12] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1956] _cell_length_b [6.0909]...

1.027

0.096

0.3197

0.09

MP

CsI3F16

data_[Cs8I24F128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [14.4009] _cell_length_b [14.4009] _cell_length_c [14.4009] ...

4.244

0.0

0.6323

0.0

MP

Sn2P3O10

data_[Sn4P6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1649] _cell_length_b [9.4613] _cell_length_c [9.4118] _cel...

0.045

0.079

0.0347

0.0775

MP

RbDyO2

data_[Rb3Dy3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5128] _cell_length_b [3.5128] _cell_length_c [19.6902] _cel...

3.602

0.0

0.5922

0.0

MP

VBO4

data_[V6B6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6025] _cell_length_b [7.8333] _cell_length_c [8.6663] _cell_ang...

2.653

0.068

0.5193

0.069

MP

LiV3O6

data_[Li2V6O12] 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/m] _cell_length_a [5.2220] _cell_length_b [8.7835] _cell_length_c [5.2591] _cell_...

0.362

0.129

0.165

0.1127

MP

LiSn(PO3)3

data_[Li2Sn2P6O18] 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 [6.8628] _cell_length_b [7.3338]...

4.115

0.016

0.6247

0.0221

MP

Li6VFe3(PO4)6

data_[Li6V1Fe3P6O24] 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 [8....

1.754

0.05

0.4266

0.0544

MP

AgBiS2

data_[Ag3Bi3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0484] _cell_length_b [4.0484] _cell_length_c [19.1103] _ce...

0.492

0.017

0.2029

0.0232

MP

KCuO

data_[K8Cu8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [9.3866] _cell_length_b [9.3866] _cell_length_c [5.5578] _cell_...

1.217

0.001

0.3518

0.0024

MP

CaB2(HO)8

data_[Ca2B4H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-1] _cell_length_a [5.7325] _cell_length_b [7.7343] ...

5.333

0.034

0.6893

0.0402

MP

Ga3P3H6CNO13

data_[Ga24P24H48C8N8O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

0.527

0.131

0.2122

0.114

MP

Li2CrO3

data_[Li8Cr4O12] 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 [Cc] _cell_length_a [5.1542] _cell_length_b [8.6247] _cell_length_c [4.9994] _cell_...

0.958

0.054

0.3071

0.0577

MP

SbH3CSCl6O

data_[Sb4H12C4S4Cl24O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

2.046

0.157

0.4602

0.1305

MP

RbCr(SO4)2

data_[Rb1Cr1S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.0798] _cell_length_b [5.0798]...

2.733

0.035

0.5263

0.0411

MP

Li3Mo2P5O18

data_[Li6Mo4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 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 [6.6426] _cell_length_b [9.5650...

1.436

0.058

0.3847

0.061

MP

CuNCl3

data_[Cu4N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.2540] _cell_length_b [14.0214] _cell_length_c [9.5657] _...

0.26

0.97

0.1308

0.4462

MP

Ba2TbTaO6

data_[Ba8Tb4Ta4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5600] _cell_length_b [8.5...

3.371

0.002

0.5761

0.0042

MP

MgZr4(PO4)6

data_[Mg2Zr8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 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 [Pc] _cell_length_a [8.9835] _cell_length_b [9.1111]...

4.292

0.0

0.6351

0.0

MP

Rb2CaH4

data_[Rb4Ca2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5131] _cell_length_b [4.5131] _cell_length_c [14.8399] _c...

3.302

0.009

0.5711

0.014

MP

NaH9O5

data_[Na2H18O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1913] _cell_length_b [7.9639] _cell_length_c [9.2793] _cell_a...

4.202

0.029

0.6299

0.0354

MP

Zn(Bi19O30)2

data_[Zn1Bi38O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [14.7032] _cell_length_b [14.7032] _cell_length_c [8.9992] _ce...

0.918

0.029

0.2996

0.0354

MP

Cr2O3

data_[Cr8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.3140] _cell_length_b [5.1367] _cell_length_c [5.2996] _cell_angle_alpha [90.0000] _cell_an...

2.406

0.038

0.4968

0.0438

MP

P4H36W(C6Cl)2

data_[P8H72W2C24Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [...

1.036

0.043

0.3213

0.0483

MP

LiMn10(PO4)7

data_[Li6Mn60P42O168] 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 [R3c] _cell_length_a [10.2487] _cell_length_b [10....

3.014

0.078

0.5493

0.0768

MP

Li4TiCo5O12

data_[Li8Ti2Co10O24] 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 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 [4.9630] _cell_length_b [4.98...

0.754

0.096

0.2662

0.09

MP

Rb6Si10O23

data_[Rb6Si10O23] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6590] _cell_length_b [9.6590] _cell_length_c [8.2998] _c...

4.044

0.017

0.6204

0.0232

MP

NaSmO2

data_[Na4Sm4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.7191] _cell_length_b [4.7191] _cell_length_c [10.7920] ...

3.653

0.0

0.5956

0.0

MP

Fe8SiO12

data_[Fe16Si2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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/m] _cell_length_a [8.4844] _cell_length_b [6.0030] _cell_length_c [9.1198] _...

0.445

0.06

0.1898

0.0626

MP

SrH4O3

data_[Sr2H8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.6877] _cell_length_b [6.2305] _cell_length_c [6.7690] _cell...

4.337

0.003

0.6377

0.0058

MP

ScMoN3

data_[Sc4Mo4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7161] _cell_length_b [7.8207] _cell_length_c [8.1247] _cell...

1.25

0.122

0.357

0.108

MP

Li3Fe4(P2O7)4

data_[Li6Fe8P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.2686] _cell_length_b [9.7574...

0.004

0.103

0.0051

0.095

MP

NaLi5Mn2P2(CO7)2

data_[Na2Li10Mn4P4C4O28] 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 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group...

1.556

0.056

0.4012

0.0594

MP

Ti(SiO3)2

data_[Ti8Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.3239] _cell_length_b [18.2132] _cell_length_c [8.8894] _c...

3.305

0.053

0.5714

0.0569

MP

Te3W2Se4(Cl4O)2

data_[Te12W8Se16Cl32O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a...

1.068

0.049

0.327

0.0535

MP

BaCa2I6

data_[Ba2Ca4I12] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.6947] _cell_length_b [7.6947] _cell_length_c [14.6954]...

3.186

0.05

0.5626

0.0544

MP

Sr2MgHg

data_[Sr4Mg2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.7627] _cell_length_b [14.8966] _cell_length_c [18.0302] ...

0.456

1.335

0.1929

0.5337

MP

CaTiF6

data_[Ca4Ti4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3456] _cell_length_b [8.3456] _cell_length_c [8.3456] _ce...

4.583

0.0

0.6514

0.0

MP

K2CeCuI6

data_[K8Ce4Cu4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9589] _cell_length_b [11.9...

0.37

0.107

0.1675

0.0978

MP

Cr2ReO6

data_[Cr4Re2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.6102] _cell_length_b [4.6102] _cell_length_c [9.1601] ...

0.08

0.047

0.0543

0.0518

MP

CsK2BiCl6

data_[Cs8K16Bi8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.0666] _cell_length_b [7....

3.933

0.0

0.6136

0.0

MP

KNa4GeAs3

data_[K4Na16Ge4As12] 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 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2939] _cell_length_b [4....

0.699

0.0

0.2541

0.0

MP

Li3CrO4

data_[Li12Cr4O16] 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 [P4_122] _cell_length_a [5.7967] _cell_length_b [5.7967] _cell_length_c [8.2326] _...

0.833

0.09

0.2828

0.0857

MP

Nd(BO2)3

data_[Nd4B12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9112] _cell_length_b [8.1749] _cell_length_c [6.4384] _cell...

5.421

0.012

0.6934

0.0176

MP

Rb2Ti(TeO4)3

data_[Rb6Ti3Te9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2752] _cell_length_b [7.27...

1.646

0.0

0.413

0.0

MP

AlHO2

data_[Al2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.1862] _cell_length_b [4.7342] _cell_length_c [2.8627] _cell_a...

5.914

0.051

0.7154

0.0552

MP

NaLaO2

data_[Na8La8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9569] _cell_length_b [14.0938] _cell_length_c [6.4432] _ce...

3.846

0.024

0.6081

0.0305

MP

KNaNb2O6

data_[K1Na1Nb2O6] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0838] _cell_length_b [4.0025] _...

1.982

0.018

0.4532

0.0243

MP

Tm2Te3

data_[Tm32Te48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.6357] _cell_length_b [12.1728] _cell_length_c [26.0701] _cell_angle_alpha [90.0000] _ce...

0.579

0.0

0.2256

0.0

MP

Lu(CuS)3

data_[Lu6Cu18S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6424] _cell_length_b [6.6424] _cell_length_c [18.8187] _ce...

1.545

0.005

0.3998

0.0088

MP

IrI3

data_[Ir4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9562] _cell_length_b [12.0402] _cell_length_c [7.4726] _cell_angle_alpha [90.0000] _cell_a...

1.385

0.0

0.3774

0.0

MP

Er(CuTe)3

data_[Er4Cu12Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.7974] _cell_length_b [7.6263] _cell_length_c [6.9431...

0.384

0.004

0.1718

0.0073

MP

GdY3V4O16

data_[Gd2Y6V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.3889] _cell_length_b [10.2388]...

2.946

0.0

0.5439

0.0

MP

KLaSiS4

data_[K2La2Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.6431] _cell_length_b [6.7329]...

2.869

0.0

0.5377

0.0

MP

Sr2Ce2YCoCu2O11

data_[Sr8Ce8Y4Co4Cu8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_grou...

0.418

0.027

0.182

0.0335

MP

LiMn2(BO3)2

data_[Li1Mn2B2O6] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1910] _cell_length_b [5.2750] _...

0.722

0.074

0.2592

0.0737

MP

Li4MnO3

data_[Li16Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.4786] _cell_length_b [5.0861] _cell_length_c [6.7957] _cel...

1.44

0.085

0.3853

0.082

MP

GeO2

data_[Ge2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4288] _cell_length_b [4.5266] _cell_length_c [2.9047] _cell_angle_alpha [90.0000] _cell_ang...

1.371

0.085

0.3753

0.082

MP

Na3Dy(PO4)2

data_[Na24Dy8P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.9488] _cell_length_b [5...

4.952

0.0

0.6707

0.0

MP

HgPd2Pb

data_[Hg2Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.5043] _cell_length_b [11.7736] _cell_length_c [16.6514] ...

0.669

1.348

0.2472

0.5365

MP

HgHNO4

data_[Hg4H4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [6.6588] _cell_length_b [7.3580...

1.566

0.0

0.4026

0.0

MP

SiO2

data_[Si6O12] 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 [P2_1/c] _cell_length_a [6.9567] _cell_length_b [4.1274] _cell_length_c [5.0753] _cell_angle_alpha [90.0000] _cell_...

5.385

0.247

0.6918

0.1818