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	Tl2SO4	data_[Tl8S4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9758] _cell_length_b [5.9812] _cell_length_c [10.9365] _cell...	3.796	0.0	0.6049	0.0
MP	BaTe2F10	data_[Ba4Te8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.6513] _cell_length_b [4.9524] _cell_length_c [10.4803] _c...	4.869	0.0	0.6665	0.0
MP	RbBS2	data_[Rb18B18S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [16.1063] _cell_length_b [16.1063] _cell_length_c [9.2376] _c...	2.832	0.0	0.5346	0.0
MP	CaTeO3	data_[Ca18Te18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.5982] _cell_length_b [11.3796] _cell_length_c [13.9315] ...	2.961	0.012	0.5451	0.0176
MP	SbSe5F6	data_[Sb16Se80F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [20.4616] _cell_length_b [16.6816] _cell_length_c [13.741...	1.468	0.0	0.3892	0.0
MP	FeTc2Ge	data_[Fe2Tc4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5201] _cell_length_b [10.3185] _cell_length_c [14.6101] _...	0.267	3.391	0.1333	0.833
MP	YTlHg2	data_[Y2Tl2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.3703] _cell_length_b [12.5737] _cell_length_c [17.7758] _c...	0.082	1.554	0.0553	0.5784
MP	HfTc2Ge	data_[Hf2Tc4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.4186] _cell_length_b [11.1942] _cell_length_c [15.8290] _...	0.147	3.588	0.0861	0.8527
MP	In2AgSe3I	data_[In12Ag6Se18I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3276] _cell_length_b [8.3...	0.031	0.048	0.0259	0.0526
MP	BaBOF3	data_[Ba4B4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3571] _cell_length_b [5.1819] ...	5.889	0.096	0.7143	0.09
MP	CoSb(PO4)2	data_[Co4Sb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9399] _cell_length_b [11.8986]...	1.651	0.049	0.4137	0.0535
MP	SrVZnP2O9	data_[Sr8V8Zn8P16O72] 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 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a ...	2.449	0.009	0.5008	0.014
MP	Ho2Zr2O7	data_[Ho16Zr16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5668] _cell_length_b [10.5668] _cell_length_c [10.5668...	2.619	0.075	0.5163	0.0745
MP	Ti2Bi2O7	data_[Ti16Bi16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4131] _cell_length_b [10.4131] _cell_length_c [10.4131...	2.675	0.047	0.5213	0.0518
MP	Cs4(BS)9	data_[Cs8B18S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.6314] _cell_length_b [10.7305] _cell_length_c [11.1622] _ce...	3.24	0.0	0.5666	0.0
MP	Ca2FeWO6	data_[Ca6Fe3W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6180] _cell_length_b [5.6180...	2.574	0.187	0.5123	0.1485
MP	CaAl2O4	data_[Ca4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0002] _cell_length_b [2.8996] _cell_length_c [10.4107] _ce...	4.85	0.059	0.6655	0.0618
MP	MnCr3(PO4)4	data_[Mn1Cr3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8020] _cell_length_b [5.8375] ...	1.142	0.032	0.3396	0.0383
MP	Cs2SbCl6	data_[Cs16Sb8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.7434] _cell_length_b [10.7434] _cell_length_c [21....	0.097	0.0	0.0629	0.0
MP	RbCd(NO2)3	data_[Rb3Cd3N9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8163] _cell_length_b [7.8163] ...	2.352	0.088	0.4916	0.0842
MP	BaMnP2O7	data_[Ba4Mn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6454] _cell_length_b [8.69...	3.984	0.0	0.6168	0.0
MP	Cs2TeH6(ClO3)2	data_[Cs4Te2H12Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 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 [P2_1/c] _cell_lengt...	3.258	0.006	0.5679	0.0101
MP	BiRu5(CO)18	data_[Bi4Ru20C72O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.6643] _cell_length_b [16.8...	0.47	0.246	0.1968	0.1813
MP	Li7Y7Zr9S32	data_[Li7Y7Zr9S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6865] _cell_length_b [7.7464] ...	1.215	0.001	0.3515	0.0024
MP	BaAl4S7	data_[Ba2Al8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [15.0436] _cell_length_b [6.3023] _cell_length_c [5.9585] _...	3.157	0.0	0.5604	0.0
MP	BaRe2C3N6O11	data_[Ba4Re8C12N24O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	0.629	0.698	0.2378	0.3661
MP	HoTaO4	data_[Ho4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0206] _cell_length_b [11.0343] _cell_length_c [5.0910] _ce...	4.051	0.004	0.6209	0.0073
MP	C2S(OF)4	data_[C8S4O16F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.3055] _cell_length_b [6.6355...	6.179	0.211	0.7265	0.1623
MP	NaCa9Mg(PO4)7	data_[Na6Ca54Mg6P42O168] 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 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...	5.172	0.0	0.6816	0.0
MP	InSi2As(H3C)8	data_[In2Si4As2H48C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...	3.528	0.073	0.5871	0.0729
MP	BaVCdP2O9	data_[Ba8V8Cd8P16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a ...	2.453	0.014	0.5012	0.0199
MP	CsPuP2S7	data_[Cs4Pu4P8S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.2816] _cell_length_b [12....	0.151	0.0	0.0879	0.0
MP	Au2O3	data_[Au16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6622] _cell_length_b [13.0453] _cell_length_c [4.0558] _cell_angle_alpha [90.0000] _cell...	0.869	0.0	0.29	0.0
MP	Na2CrF4	data_[Na4Cr2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3990] _cell_length_b [9.7023] _cell_length_c [5.7455] _ce...	1.108	0.012	0.3338	0.0176
MP	FeCoPO4F	data_[Fe8Co8P8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 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 [Cc] _cell_length_a [13...	2.434	0.015	0.4994	0.021
MP	LiLaNb4O12	data_[Li6La6Nb24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [17.9020] _cell_length_b [7.96...	1.323	0.079	0.3682	0.0775
MP	BaCu2GeS4	data_[Ba3Cu6Ge3S12] 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 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.2770] _cell_length_b [6....	0.974	0.0	0.3101	0.0
MP	Li2Mn(CoO3)2	data_[Li4Mn2Co4O12] 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 [P-1] _cell_length_a [5.7320] _cell_length_b [5.955...	0.823	0.12	0.2807	0.1067
MP	Zn2SnO4	data_[Zn16Sn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7678] _cell_length_b [8.7678] _cell_length_c [8.7678] _c...	0.422	0.116	0.1831	0.104
MP	TiNF	data_[Ti2N2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.0620] _cell_length_b [3.9644] _cell_length_c [7.8708] _cell_a...	0.66	0.023	0.2451	0.0295
MP	Ni(I5N3)2	data_[Ni2I20N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7242] _cell_length_b [16.2092] _cell_length_c [11.8129] _...	0.749	1.075	0.2651	0.4734
MP	K3H3S2(O4F)2	data_[K12H12S8O32F8] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [18.9...	0.891	0.614	0.2943	0.3378
MP	NaLi2RhF6	data_[Na4Li8Rh4F24] 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 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2862] _cell_length_b [8.2...	1.917	0.272	0.4458	0.1948
MP	SiH8	data_[Si2H16] 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 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.5589] _cell_length_b [5.5589] _cell_length_c [7.6635] _cell_angle_alpha [90.0000] _cell_a...	6.98	0.002	0.7576	0.0042
MP	H29Pd3S3N9O10	data_[H58Pd6S6N18O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 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...	2.183	0.038	0.4747	0.0438
MP	Ba2CoSe2(ClO3)2	data_[Ba4Co2Se4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 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 [Pnnm] _cell_length...	1.448	0.0	0.3864	0.0
MP	Cs2As2OF10	data_[Cs4As4O2F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7052] _cell_length_b [10.9...	3.947	0.005	0.6145	0.0088
MP	K3SmN6	data_[K6Sm2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4635] _cell_length_b [12.5871] _cell_length_c [6.2522] _cell...	0.001	1.744	0.0017	0.6135
MP	Ho2CdS4	data_[Ho4Cd2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.4990] _cell_length_b [5.4990] _cell_length_c [11.0063] _ce...	0.656	0.13	0.2442	0.1133
MP	HS9N	data_[H4S36N4] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.2727] _cell_length_b [15.1913] _cell_length_c [5.5820] _cell_...	2.353	0.12	0.4917	0.1067
MP	LiTi2V3O10	data_[Li1Ti2V3O10] 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 [P1] _cell_length_a [5.1060] _cell_length_b [5.1460] ...	1.455	0.083	0.3874	0.0805
MP	LaNd3(GaO3)4	data_[La1Nd3Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4859] _cell_length_b [7.8234...	3.483	0.038	0.584	0.0438
MP	CaMg2H24(ClO2)6	data_[Ca3Mg6H72Cl18O36] 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 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 [R-3] _cell_length_...	4.981	0.012	0.6722	0.0176
MP	CeP5O14	data_[Ce4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9420] _cell_length_b [9.2557] _cell_length_c [13.1790] _c...	0.173	0.005	0.0972	0.0088
MP	Tl2Mo7O22	data_[Tl8Mo28O88] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.0059] _cell_length_b [5.6540] _cell_length_c [19.0204] _...	2.792	0.016	0.5313	0.0221
MP	Cs3Bi7Se12	data_[Cs6Bi14Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [27.7849] _cell_length_b [4.2842] _cell_length_c [13.4175] _...	0.61	0.004	0.2332	0.0073
MP	Sr5(GeN3)2	data_[Sr20Ge8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4916] _cell_length_b [6.5832] _cell_length_c [13.6740] _...	1.353	0.0	0.3727	0.0
MP	Sr3MoO6	data_[Sr12Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5906] _cell_length_b [8.5906] _cell_length_c [8.5906] _c...	2.284	0.11	0.4849	0.0999
MP	LiTaS2	data_[Li2Ta2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3612] _cell_length_b [3.3612] _cell_length_c [12.9469] ...	0.854	0.0	0.287	0.0
MP	Li3Cr2P5O16	data_[Li6Cr4P10O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1374] _cell_length_b [7.095...	2.839	0.037	0.5352	0.0429
MP	Gd(C2N3)3	data_[Gd4C24N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.8240] _cell_length_b [11.5875] _cell_length_c [10.2952] _ce...	2.022	0.03	0.4576	0.0364
MP	Lu2MgS4	data_[Lu8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0923] _cell_length_b [8.1938] _cell_length_c [12.9139] _cel...	2.717	0.2	0.5249	0.156
MP	AlCuO3	data_[Al6Cu6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9343] _cell_length_b [4.9343] _cell_length_c [13.3631] _cel...	0.135	0.109	0.0808	0.0992
MP	C	data_[C80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5712] _cell_length_b [9.1905] _cell_length_c [23.5460] _cell_angle_alpha [97.8929] _cell_angle_beta [96.7507] _cell_angle_ga...	0.08	1.41	0.0543	0.5495
MP	CsBrO3	data_[Cs3Br3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.6322] _cell_length_b [6.6322] _cell_length_c [8.6479] _cell_...	4.168	0.0	0.6279	0.0
MP	K3AlH6	data_[K6Al2H12] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0149] _cell_length_b [6.0742] _cell_length_c [10.4106] _ce...	2.877	0.0	0.5383	0.0
MP	NdTlP2S7	data_[Nd4Tl4P8S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8917] _cell_length_b [12.5...	2.44	0.0	0.5	0.0
MP	AlS2(NCl2)2	data_[Al4S8N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0323] _cell_length_b [16.6...	1.046	0.12	0.3231	0.1067
MP	KMnO2	data_[K2Mn2O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3720] _cell_length_b [2.9463] _cell_length_c [6.5767] _cell_a...	1.976	0.028	0.4525	0.0345
MP	Al2(SO4)3	data_[Al12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1418] _cell_length_b [8.1418] _cell_length_c [21.6555] _cel...	6.027	0.0	0.7202	0.0
MP	Gd5AgS8	data_[Gd10Ag2S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.3658] _cell_length_b [8.3658] _cell_length_c [8.3851] _cel...	1.14	0.158	0.3392	0.1311
MP	C	data_[C30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5210] _cell_length_b [2.5210] _cell_length_c [31.1068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_...	4.569	0.147	0.6506	0.1243
MP	H15PdRuN9O11	data_[H30Pd2Ru2N18O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 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 ...	1.901	0.259	0.444	0.1881
MP	KCaCl3	data_[K1Ca1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3935] _cell_length_b [5.3935] _cell_length_c [5.3935] _cel...	4.764	0.046	0.661	0.0509
MP	SrLaGa3O7	data_[Sr4La4Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.4801] _cell_length_b [11...	3.278	0.0	0.5694	0.0
MP	KMgH9(CO5)2	data_[K1Mg1H9C2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3...	5.025	0.01	0.6744	0.0152
MP	Rb2Ni3S4	data_[Rb8Ni12S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.9062] _cell_length_b [10.0645] _cell_length_c [13.4346] _...	0.803	0.0	0.2766	0.0
MP	Na2TiSi4H4O13	data_[Na4Ti2Si8H8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 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 [P42_12] _cell_length...	4.101	0.005	0.6239	0.0088
MP	LiFeSiO4	data_[Li12Fe12Si12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [18.7473] _cell_length_b...	1.772	0.045	0.4288	0.0501
MP	CaAl12Si4O27	data_[Ca1Al12Si4O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-3] _cell_length_a [7.3087] _cell_length_b [7.30...	5.236	0.045	0.6847	0.0501
MP	Ca2MgFe(SiO3)4	data_[Ca4Mg2Fe2Si8O24] 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 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 [C2] _cell_length_a...	3.545	0.005	0.5883	0.0088
MP	Ca2Pr2MnNiO8	data_[Ca4Pr4Mn2Ni2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	1.345	0.05	0.3715	0.0544
MP	LiFeAsO4	data_[Li4Fe4As4O16] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7334] _cell_length_b [6.1...	2.286	0.0	0.4851	0.0
MP	Li2V3CoO8	data_[Li6V9Co3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.9308] _cell_length_b [5.9308] ...	1.76	0.104	0.4273	0.0957
MP	La7SmMn6(FeO10)2	data_[La28Sm4Mn24Fe8O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	0.142	0.166	0.0839	0.136
MP	CaLaMnNbO6	data_[Ca2La2Mn2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a...	2.444	0.052	0.5003	0.056
MP	Li4CoNi3O8	data_[Li8Co2Ni6O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9961] _cell_length_b [5.82...	0.073	0.01	0.0506	0.0152
MP	SbOF	data_[Sb2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9123] _cell_length_b [3.9123] _cell_length_c [5.6936] _cell...	1.859	0.192	0.4391	0.1514
MP	Li2Ni3BiO8	data_[Li8Ni12Bi4O32] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.4408] _cell_length_b [8...	0.333	0.012	0.1557	0.0176
MP	K2NbO3F5	data_[K8Nb4O12F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2346] _cell_length_b [8.8927] _...	0.903	0.047	0.2967	0.0518
MP	SrGaGeH	data_[Sr1Ga1Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2647] _cell_length_b [4.264...	0.296	0.0	0.1434	0.0
MP	Li8Fe7(PO4)8	data_[Li16Fe14P16O64] 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 [Cm] _cell_length_a [9.5780] _cell_length_b [12.20...	0.031	0.03	0.0259	0.0364
MP	Bi2Te4Pb	data_[Bi6Te12Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4854] _cell_length_b [4.4854] _cell_length_c [42.5828] _c...	0.174	0.027	0.0977	0.0335
MP	SmCuS2	data_[Sm4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4541] _cell_length_b [7.1272] _cell_length_c [6.8352] _ce...	1.168	0.0	0.3439	0.0
MP	FeCu2BO5	data_[Fe4Cu8B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.1352] _cell_length_b [12.1...	0.051	0.051	0.0383	0.0552
MP	PrH6(CO3)3	data_[Pr4H24C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.7901] _cell_length_b [8.54...	3.44	0.0	0.581	0.0
MP	Zr2N2O	data_[Zr8N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [8.5290] _cell_length_b [3.1571] _cell_length_c [8.6060] _cell_ang...	0.104	0.112	0.0663	0.1012
MP	CdH12C2(NCl2)2	data_[Cd4H48C8N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [Cmce] _cell_length_a ...	3.535	0.042	0.5876	0.0474
MP	K2Ga3CuSe6	data_[K16Ga24Cu8Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1834] _cell_length_b [1...	1.567	0.0	0.4027	0.0
MP	KCaCr2F9	data_[K12Ca12Cr24F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.5453] _cell_length_b [...	3.226	0.004	0.5655	0.0073

MP

Tl2SO4

data_[Tl8S4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9758] _cell_length_b [5.9812] _cell_length_c [10.9365] _cell...

3.796

0.0

0.6049

0.0

MP

BaTe2F10

data_[Ba4Te8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.6513] _cell_length_b [4.9524] _cell_length_c [10.4803] _c...

4.869

0.0

0.6665

0.0

MP

RbBS2

data_[Rb18B18S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [16.1063] _cell_length_b [16.1063] _cell_length_c [9.2376] _c...

2.832

0.0

0.5346

0.0

MP

CaTeO3

data_[Ca18Te18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.5982] _cell_length_b [11.3796] _cell_length_c [13.9315] ...

2.961

0.012

0.5451

0.0176

MP

SbSe5F6

data_[Sb16Se80F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [20.4616] _cell_length_b [16.6816] _cell_length_c [13.741...

1.468

0.0

0.3892

0.0

MP

FeTc2Ge

data_[Fe2Tc4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5201] _cell_length_b [10.3185] _cell_length_c [14.6101] _...

0.267

3.391

0.1333

0.833

MP

YTlHg2

data_[Y2Tl2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.3703] _cell_length_b [12.5737] _cell_length_c [17.7758] _c...

0.082

1.554

0.0553

0.5784

MP

HfTc2Ge

data_[Hf2Tc4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.4186] _cell_length_b [11.1942] _cell_length_c [15.8290] _...

0.147

3.588

0.0861

0.8527

MP

In2AgSe3I

data_[In12Ag6Se18I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3276] _cell_length_b [8.3...

0.031

0.048

0.0259

0.0526

MP

BaBOF3

data_[Ba4B4O4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3571] _cell_length_b [5.1819] ...

5.889

0.096

0.7143

0.09

MP

CoSb(PO4)2

data_[Co4Sb4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9399] _cell_length_b [11.8986]...

1.651

0.049

0.4137

0.0535

MP

SrVZnP2O9

data_[Sr8V8Zn8P16O72] 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 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a ...

2.449

0.009

0.5008

0.014

MP

Ho2Zr2O7

data_[Ho16Zr16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5668] _cell_length_b [10.5668] _cell_length_c [10.5668...

2.619

0.075

0.5163

0.0745

MP

Ti2Bi2O7

data_[Ti16Bi16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4131] _cell_length_b [10.4131] _cell_length_c [10.4131...

2.675

0.047

0.5213

0.0518

MP

Cs4(BS)9

data_[Cs8B18S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.6314] _cell_length_b [10.7305] _cell_length_c [11.1622] _ce...

3.24

0.0

0.5666

0.0

MP

Ca2FeWO6

data_[Ca6Fe3W3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6180] _cell_length_b [5.6180...

2.574

0.187

0.5123

0.1485

MP

CaAl2O4

data_[Ca4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0002] _cell_length_b [2.8996] _cell_length_c [10.4107] _ce...

4.85

0.059

0.6655

0.0618

MP

MnCr3(PO4)4

data_[Mn1Cr3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8020] _cell_length_b [5.8375] ...

1.142

0.032

0.3396

0.0383

MP

Cs2SbCl6

data_[Cs16Sb8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.7434] _cell_length_b [10.7434] _cell_length_c [21....

0.097

0.0

0.0629

0.0

MP

RbCd(NO2)3

data_[Rb3Cd3N9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.8163] _cell_length_b [7.8163] ...

2.352

0.088

0.4916

0.0842

MP

BaMnP2O7

data_[Ba4Mn4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6454] _cell_length_b [8.69...

3.984

0.0

0.6168

0.0

MP

Cs2TeH6(ClO3)2

data_[Cs4Te2H12Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 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 [P2_1/c] _cell_lengt...

3.258

0.006

0.5679

0.0101

MP

BiRu5(CO)18

data_[Bi4Ru20C72O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.6643] _cell_length_b [16.8...

0.47

0.246

0.1968

0.1813

MP

Li7Y7Zr9S32

data_[Li7Y7Zr9S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6865] _cell_length_b [7.7464] ...

1.215

0.001

0.3515

0.0024

MP

BaAl4S7

data_[Ba2Al8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [15.0436] _cell_length_b [6.3023] _cell_length_c [5.9585] _...

3.157

0.0

0.5604

0.0

MP

BaRe2C3N6O11

data_[Ba4Re8C12N24O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

0.629

0.698

0.2378

0.3661

MP

HoTaO4

data_[Ho4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0206] _cell_length_b [11.0343] _cell_length_c [5.0910] _ce...

4.051

0.004

0.6209

0.0073

MP

C2S(OF)4

data_[C8S4O16F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.3055] _cell_length_b [6.6355...

6.179

0.211

0.7265

0.1623

MP

NaCa9Mg(PO4)7

data_[Na6Ca54Mg6P42O168] 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 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...

5.172

0.0

0.6816

0.0

MP

InSi2As(H3C)8

data_[In2Si4As2H48C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a...

3.528

0.073

0.5871

0.0729

MP

BaVCdP2O9

data_[Ba8V8Cd8P16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a ...

2.453

0.014

0.5012

0.0199

MP

CsPuP2S7

data_[Cs4Pu4P8S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.2816] _cell_length_b [12....

0.151

0.0

0.0879

0.0

MP

Au2O3

data_[Au16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6622] _cell_length_b [13.0453] _cell_length_c [4.0558] _cell_angle_alpha [90.0000] _cell...

0.869

0.0

0.29

0.0

MP

Na2CrF4

data_[Na4Cr2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3990] _cell_length_b [9.7023] _cell_length_c [5.7455] _ce...

1.108

0.012

0.3338

0.0176

MP

FeCoPO4F

data_[Fe8Co8P8O32F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 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 [Cc] _cell_length_a [13...

2.434

0.015

0.4994

0.021

MP

LiLaNb4O12

data_[Li6La6Nb24O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [17.9020] _cell_length_b [7.96...

1.323

0.079

0.3682

0.0775

MP

BaCu2GeS4

data_[Ba3Cu6Ge3S12] 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 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.2770] _cell_length_b [6....

0.974

0.0

0.3101

0.0

MP

Li2Mn(CoO3)2

data_[Li4Mn2Co4O12] 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 [P-1] _cell_length_a [5.7320] _cell_length_b [5.955...

0.823

0.12

0.2807

0.1067

MP

Zn2SnO4

data_[Zn16Sn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7678] _cell_length_b [8.7678] _cell_length_c [8.7678] _c...

0.422

0.116

0.1831

0.104

MP

TiNF

data_[Ti2N2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.0620] _cell_length_b [3.9644] _cell_length_c [7.8708] _cell_a...

0.66

0.023

0.2451

0.0295

MP

Ni(I5N3)2

data_[Ni2I20N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7242] _cell_length_b [16.2092] _cell_length_c [11.8129] _...

0.749

1.075

0.2651

0.4734

MP

K3H3S2(O4F)2

data_[K12H12S8O32F8] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [18.9...

0.891

0.614

0.2943

0.3378

MP

NaLi2RhF6

data_[Na4Li8Rh4F24] 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 Rh 2.2800 1.3500 0.7450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2862] _cell_length_b [8.2...

1.917

0.272

0.4458

0.1948

MP

SiH8

data_[Si2H16] 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 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.5589] _cell_length_b [5.5589] _cell_length_c [7.6635] _cell_angle_alpha [90.0000] _cell_a...

6.98

0.002

0.7576

0.0042

MP

H29Pd3S3N9O10

data_[H58Pd6S6N18O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 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...

2.183

0.038

0.4747

0.0438

MP

Ba2CoSe2(ClO3)2

data_[Ba4Co2Se4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 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 [Pnnm] _cell_length...

1.448

0.0

0.3864

0.0

MP

Cs2As2OF10

data_[Cs4As4O2F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7052] _cell_length_b [10.9...

3.947

0.005

0.6145

0.0088

MP

K3SmN6

data_[K6Sm2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4635] _cell_length_b [12.5871] _cell_length_c [6.2522] _cell...

0.001

1.744

0.0017

0.6135

MP

Ho2CdS4

data_[Ho4Cd2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.4990] _cell_length_b [5.4990] _cell_length_c [11.0063] _ce...

0.656

0.13

0.2442

0.1133

MP

HS9N

data_[H4S36N4] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.2727] _cell_length_b [15.1913] _cell_length_c [5.5820] _cell_...

2.353

0.12

0.4917

0.1067

MP

LiTi2V3O10

data_[Li1Ti2V3O10] 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 [P1] _cell_length_a [5.1060] _cell_length_b [5.1460] ...

1.455

0.083

0.3874

0.0805

MP

LaNd3(GaO3)4

data_[La1Nd3Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.4859] _cell_length_b [7.8234...

3.483

0.038

0.584

0.0438

MP

CaMg2H24(ClO2)6

data_[Ca3Mg6H72Cl18O36] 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 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 [R-3] _cell_length_...

4.981

0.012

0.6722

0.0176

MP

CeP5O14

data_[Ce4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9420] _cell_length_b [9.2557] _cell_length_c [13.1790] _c...

0.173

0.005

0.0972

0.0088

MP

Tl2Mo7O22

data_[Tl8Mo28O88] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.0059] _cell_length_b [5.6540] _cell_length_c [19.0204] _...

2.792

0.016

0.5313

0.0221

MP

Cs3Bi7Se12

data_[Cs6Bi14Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [27.7849] _cell_length_b [4.2842] _cell_length_c [13.4175] _...

0.61

0.004

0.2332

0.0073

MP

Sr5(GeN3)2

data_[Sr20Ge8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4916] _cell_length_b [6.5832] _cell_length_c [13.6740] _...

1.353

0.0

0.3727

0.0

MP

Sr3MoO6

data_[Sr12Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5906] _cell_length_b [8.5906] _cell_length_c [8.5906] _c...

2.284

0.11

0.4849

0.0999

MP

LiTaS2

data_[Li2Ta2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3612] _cell_length_b [3.3612] _cell_length_c [12.9469] ...

0.854

0.0

0.287

0.0

MP

Li3Cr2P5O16

data_[Li6Cr4P10O32] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1374] _cell_length_b [7.095...

2.839

0.037

0.5352

0.0429

MP

Gd(C2N3)3

data_[Gd4C24N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.8240] _cell_length_b [11.5875] _cell_length_c [10.2952] _ce...

2.022

0.03

0.4576

0.0364

MP

Lu2MgS4

data_[Lu8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0923] _cell_length_b [8.1938] _cell_length_c [12.9139] _cel...

2.717

0.2

0.5249

0.156

MP

AlCuO3

data_[Al6Cu6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9343] _cell_length_b [4.9343] _cell_length_c [13.3631] _cel...

0.135

0.109

0.0808

0.0992

MP

C

data_[C80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5712] _cell_length_b [9.1905] _cell_length_c [23.5460] _cell_angle_alpha [97.8929] _cell_angle_beta [96.7507] _cell_angle_ga...

0.08

1.41

0.0543

0.5495

MP

CsBrO3

data_[Cs3Br3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.6322] _cell_length_b [6.6322] _cell_length_c [8.6479] _cell_...

4.168

0.0

0.6279

0.0

MP

K3AlH6

data_[K6Al2H12] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0149] _cell_length_b [6.0742] _cell_length_c [10.4106] _ce...

2.877

0.0

0.5383

0.0

MP

NdTlP2S7

data_[Nd4Tl4P8S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8917] _cell_length_b [12.5...

2.44

0.0

0.5

0.0

MP

AlS2(NCl2)2

data_[Al4S8N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0323] _cell_length_b [16.6...

1.046

0.12

0.3231

0.1067

MP

KMnO2

data_[K2Mn2O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3720] _cell_length_b [2.9463] _cell_length_c [6.5767] _cell_a...

1.976

0.028

0.4525

0.0345

MP

Al2(SO4)3

data_[Al12S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1418] _cell_length_b [8.1418] _cell_length_c [21.6555] _cel...

6.027

0.0

0.7202

0.0

MP

Gd5AgS8

data_[Gd10Ag2S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.3658] _cell_length_b [8.3658] _cell_length_c [8.3851] _cel...

1.14

0.158

0.3392

0.1311

MP

C

data_[C30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5210] _cell_length_b [2.5210] _cell_length_c [31.1068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_...

4.569

0.147

0.6506

0.1243

MP

H15PdRuN9O11

data_[H30Pd2Ru2N18O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 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 ...

1.901

0.259

0.444

0.1881

MP

KCaCl3

data_[K1Ca1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3935] _cell_length_b [5.3935] _cell_length_c [5.3935] _cel...

4.764

0.046

0.661

0.0509

MP

SrLaGa3O7

data_[Sr4La4Ga12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [11.4801] _cell_length_b [11...

3.278

0.0

0.5694

0.0

MP

KMgH9(CO5)2

data_[K1Mg1H9C2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3...

5.025

0.01

0.6744

0.0152

MP

Rb2Ni3S4

data_[Rb8Ni12S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.9062] _cell_length_b [10.0645] _cell_length_c [13.4346] _...

0.803

0.0

0.2766

0.0

MP

Na2TiSi4H4O13

data_[Na4Ti2Si8H8O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 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 [P42_12] _cell_length...

4.101

0.005

0.6239

0.0088

MP

LiFeSiO4

data_[Li12Fe12Si12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [18.7473] _cell_length_b...

1.772

0.045

0.4288

0.0501

MP

CaAl12Si4O27

data_[Ca1Al12Si4O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-3] _cell_length_a [7.3087] _cell_length_b [7.30...

5.236

0.045

0.6847

0.0501

MP

Ca2MgFe(SiO3)4

data_[Ca4Mg2Fe2Si8O24] 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 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 [C2] _cell_length_a...

3.545

0.005

0.5883

0.0088

MP

Ca2Pr2MnNiO8

data_[Ca4Pr4Mn2Ni2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

1.345

0.05

0.3715

0.0544

MP

LiFeAsO4

data_[Li4Fe4As4O16] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7334] _cell_length_b [6.1...

2.286

0.0

0.4851

0.0

MP

Li2V3CoO8

data_[Li6V9Co3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.9308] _cell_length_b [5.9308] ...

1.76

0.104

0.4273

0.0957

MP

La7SmMn6(FeO10)2

data_[La28Sm4Mn24Fe8O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

0.142

0.166

0.0839

0.136

MP

CaLaMnNbO6

data_[Ca2La2Mn2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a...

2.444

0.052

0.5003

0.056

MP

Li4CoNi3O8

data_[Li8Co2Ni6O16] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9961] _cell_length_b [5.82...

0.073

0.01

0.0506

0.0152

MP

SbOF

data_[Sb2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9123] _cell_length_b [3.9123] _cell_length_c [5.6936] _cell...

1.859

0.192

0.4391

0.1514

MP

Li2Ni3BiO8

data_[Li8Ni12Bi4O32] 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 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [8.4408] _cell_length_b [8...

0.333

0.012

0.1557

0.0176

MP

K2NbO3F5

data_[K8Nb4O12F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2346] _cell_length_b [8.8927] _...

0.903

0.047

0.2967

0.0518

MP

SrGaGeH

data_[Sr1Ga1Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2647] _cell_length_b [4.264...

0.296

0.0

0.1434

0.0

MP

Li8Fe7(PO4)8

data_[Li16Fe14P16O64] 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 [Cm] _cell_length_a [9.5780] _cell_length_b [12.20...

0.031

0.03

0.0259

0.0364

MP

Bi2Te4Pb

data_[Bi6Te12Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4854] _cell_length_b [4.4854] _cell_length_c [42.5828] _c...

0.174

0.027

0.0977

0.0335

MP

SmCuS2

data_[Sm4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4541] _cell_length_b [7.1272] _cell_length_c [6.8352] _ce...

1.168

0.0

0.3439

0.0

MP

FeCu2BO5

data_[Fe4Cu8B4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.1352] _cell_length_b [12.1...

0.051

0.0383

0.0552

MP

PrH6(CO3)3

data_[Pr4H24C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.7901] _cell_length_b [8.54...

3.44

0.0

0.581

0.0

MP

Zr2N2O

data_[Zr8N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [8.5290] _cell_length_b [3.1571] _cell_length_c [8.6060] _cell_ang...

0.104

0.112

0.0663

0.1012

MP

CdH12C2(NCl2)2

data_[Cd4H48C8N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [Cmce] _cell_length_a ...

3.535

0.042

0.5876

0.0474

MP

K2Ga3CuSe6

data_[K16Ga24Cu8Se48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1834] _cell_length_b [1...

1.567

0.0

0.4027

0.0

MP

KCaCr2F9

data_[K12Ca12Cr24F108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.5453] _cell_length_b [...

3.226

0.004

0.5655

0.0073