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	KNa3Al12H24(SO7)8	data_[K1Na3Al12H24S8O56] 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 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	5.811	0.0	0.711	0.0
MP	NaCr2P2O9	data_[Na4Cr8P8O36] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9868] _cell_length_b [6.401...	0.736	0.002	0.2623	0.0042
MP	BeAl6O10	data_[Be8Al48O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0077] _cell_length_b [13.9589] _cell_length_c [9.6469] ...	5.46	0.001	0.6952	0.0024
MP	KNa2Zn3(PO4)3	data_[K8Na16Zn24P24O96] 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 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 [P6_3] _cell_length_...	3.9	0.003	0.6115	0.0058
MP	MgCu2(SiO3)4	data_[Mg1Cu2Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2850] _cell_length_b [5.746...	0.797	0.071	0.2753	0.0714
MP	Ag2S	data_[Ag4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.2230] _cell_length_b [7.5495] _cell_length_c [4.2386] _cell_angle_alpha [90.0000] _cell_a...	1.085	0.0	0.3299	0.0
MP	RbLi6B2O6F	data_[Rb4Li24B8O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 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 ...	4.353	0.005	0.6386	0.0088
MP	Ba(GaAs)2	data_[Ba4Ga8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5902] _cell_length_b [9.9394] _cell_length_c [7.7410] _...	1.306	0.0	0.3656	0.0
MP	Sr2LaNbO6	data_[Sr8La4Nb4O24] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6875] _cell_length_b [8.6...	2.982	0.16	0.5468	0.1324
MP	LiGdSe2	data_[Li3Gd3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1181] _cell_length_b [4.1181] _cell_length_c [19.5008] _c...	1.172	0.0	0.3445	0.0
MP	NdSn2P10Cl37O12	data_[Nd2Sn4P20Cl74O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 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 [P-1] _cell_length_...	2.957	0.0	0.5448	0.0
MP	KHo2CuSe4	data_[K4Ho8Cu4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1004] _cell_length_b [14.0...	0.922	0.0	0.3003	0.0
MP	Ag25(BiO6)3	data_[Ag25Bi3O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.7457] _cell_length_b [11.7457] _cell_length_c [6.4112] _c...	0.057	0.004	0.0417	0.0073
MP	KF	data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4240] _cell_length_b [5.4240] _cell_length_c [5.4240] _cell_angle_alpha [90.0000] _cell_angl...	5.949	0.0	0.7169	0.0
MP	Dy2Pb2O7	data_[Dy16Pb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7767] _cell_length_b [10.7767] _cell_length_c [10.7767...	1.182	0.0	0.3461	0.0
MP	Li4Cr3Fe3(SbO8)2	data_[Li8Cr6Fe6Sb4O32] 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 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	1.678	0.011	0.4171	0.0164
MP	H6C(SN)2	data_[H48C8S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.5975] _cell_length_b [9.5668] _...	2.567	0.028	0.5117	0.0345
MP	K2Mg2(SO4)3	data_[K8Mg8S12O48] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.0721] _cell_length_b [10.07...	5.684	0.0	0.7054	0.0
MP	HoCrB4	data_[Ho4Cr4B16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.9144] _cell_length_b [11.4304] _cell_length_c [3.4338] _ce...	0.168	0.0	0.0951	0.0
MP	LaCN2F	data_[La4C4N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8980] _cell_length_b [8.7761] _...	2.683	0.0	0.5219	0.0
MP	Cs3Nb2Se11	data_[Cs12Nb8Se44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8540] _cell_length_b [8.7270] _cell_length_c [20.932...	0.862	0.0	0.2886	0.0
MP	Li6NiOF6	data_[Li12Ni2O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9034] _cell_length_b [2.9...	1.895	0.027	0.4433	0.0335
MP	Sc2Si2O7	data_[Sc4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5577] _cell_length_b [8.5911] _cell_length_c [4.7369] _cel...	4.279	0.0	0.6344	0.0
MP	LiMn3Al2(HO2)6	data_[Li2Mn6Al4H12O24] 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 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 [P-1] _cell_length_a...	0.273	0.022	0.1354	0.0285
MP	Li2MnF6	data_[Li4Mn2F12] 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 [P4_2/mnm] _cell_length_a [4.6674] _cell_length_b [4.6674] _cell_length_c [8.9242] ...	2.718	0.0	0.525	0.0
MP	Na2CaZrSi2O7F2	data_[Na8Ca4Zr4Si8O28F8] 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 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...	4.689	0.0	0.6571	0.0
MP	Ho3ReO8	data_[Ho12Re4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2516] _cell_length_b [6.0275] _cell_length_c [14.4711] ...	1.755	0.0	0.4267	0.0
MP	LaTl(PSe3)2	data_[La4Tl4P8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.4902] _cell_length_b [7...	1.777	0.0	0.4294	0.0
MP	Cs3Zr2P5S18	data_[Cs12Zr8P20S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.6507] _cell_length_b [10.290...	1.911	0.0	0.4451	0.0
MP	Tl6PbI10	data_[Tl12Pb2I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [10.8899] _cell_length_b [10.8899] _cell_length_c [13.5307] ...	1.214	0.013	0.3513	0.0188
MP	ZrZn2Pd	data_[Zr2Zn4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4183] _cell_length_b [11.2281] _cell_length_c [16.9666] ...	0.218	2.52	0.1152	0.7319
MP	Tb3S3N	data_[Tb12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0122] _cell_length_b [3.8513] _cell_length_c [12.9767] _ce...	1.409	0.0	0.3808	0.0
MP	NaF	data_[Na4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.6962] _cell_length_b [4.6962] _cell_length_c [4.6962] _cell_angle_alpha [90.0000] _cell_an...	6.204	0.0	0.7276	0.0
MP	Li3U7(PO7)5	data_[Li6U14P10O70] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [10.0576] _cell_length_b [10...	1.95	0.004	0.4496	0.0073
MP	Ca6Br2N3Cl	data_[Ca6Br2N3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7008] _cell_length_b [3.70...	2.392	0.001	0.4954	0.0024
MP	K8Li9Mn4O16	data_[K8Li9Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P1] _cell_length_a [5.6204] _cell_length_b [8.7536] ...	0.437	0.046	0.1875	0.0509
MP	Ta2O5	data_[Ta22O55] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3380] _cell_length_b [3.8437] _cell_length_c [40.9516] _cell_angle_alpha [90.0000] _cell_an...	2.158	0.052	0.4721	0.056
MP	SrBe2(PO4)2	data_[Sr4Be8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 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 [8.0770] _cell_length_b [9.07...	5.925	0.0	0.7159	0.0
MP	Nd2MgPtO6	data_[Nd4Mg2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5109] _cell_length_b [5....	2.068	0.0	0.4626	0.0
MP	K4Np3H8Cl7O10	data_[K8Np6H16Cl14O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a ...	0.242	0.02	0.1242	0.0264
MP	LuNiSb	data_[Lu4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2593] _cell_length_b [6.2593] _cell_length_c [6.2593] _c...	0.215	0.0	0.114	0.0
MP	K2LiNbO4	data_[K8Li4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1526] _cell_length_b [8.6800] ...	3.807	0.037	0.6056	0.0429
MP	KGaP2O7	data_[K4Ga4P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4451] _cell_length_b [9.9851...	4.461	0.0	0.6447	0.0
MP	Mg30TiCO32	data_[Mg30Ti1C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4898] _cell_length_b [8.4...	0.301	0.151	0.1451	0.1268
MP	LiMn2F6	data_[Li3Mn6F18] 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 [P321] _cell_length_a [8.8678] _cell_length_b [8.8678] _cell_length_c [4.6777] _cel...	0.313	0.015	0.1491	0.021
MP	ErSc(BO3)2	data_[Er3Sc3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8940] _cell_length_b [4.8940]...	4.449	0.01	0.644	0.0152
MP	Sc2SO2	data_[Sc4S2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5493] _cell_length_b [3.5493] _cell_length_c [12.6146] _c...	2.01	0.0	0.4563	0.0
MP	Ag7PSe6	data_[Ag28P4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.9638] _cell_length_b [10.9638] _cell_length_c [10.9638]...	0.784	0.0	0.2726	0.0
MP	ZnBP2H4NO8	data_[Zn2B2P4H8N2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...	4.844	0.0	0.6652	0.0
MP	K2ZrSi3O10	data_[K8Zr4Si12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.2766] _cell_length_b ...	0.827	0.129	0.2815	0.1127
MP	La2Ti3O9	data_[La8Ti12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [9.1660] _cell_length_b [9.1660] _cell_length_c [9.1660] _cel...	2.06	0.096	0.4617	0.09
MP	KMnPO4	data_[K4Mn4P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5665] _cell_length_b [8.7832] _...	1.3	0.0	0.3647	0.0
MP	BaMoO2	data_[Ba8Mo8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8594] _cell_length_b [6.8594] _cell_length_c [12.7757]...	0.463	0.431	0.1949	0.2679
MP	HoCrO4	data_[Ho4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0405] _cell_length_b [5.0405] _cell_length_c [11.3198] _...	0.059	0.011	0.0429	0.0164
MP	AsPb2S3I	data_[As4Pb8S12I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9229] _cell_length_b [6.846...	1.829	0.007	0.4356	0.0115
MP	Na2ThF6	data_[Na4Th2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1162] _cell_length_b [5.6419] _cell_length_c [11.6443] _ce...	6.458	0.029	0.7378	0.0354
MP	La2O3	data_[La2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.2668] _cell_length_b [6.2668] _cell_length_c [3.2998] _cell_angle_alpha [90.0000] _cell_an...	1.534	0.242	0.3983	0.1792
MP	HoAgTe2	data_[Ho1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5054] _cell_length_b [4.5054] _cell_length_c [7.3167] _ce...	1.102	0.021	0.3328	0.0275
MP	Sr2SnS3F2	data_[Sr8Sn4S12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0142] _cell_length_b [19.094...	2.08	0.0	0.4639	0.0
MP	TlBi2Cl7	data_[Tl2Bi4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1842] _cell_length_b [8.8596] _cell_length_c [11.0017] _c...	3.29	0.0	0.5703	0.0
MP	Li2Co2(SO4)3	data_[Li16Co16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.6513] _cell_length_b [8.7...	2.774	0.032	0.5298	0.0383
MP	RbLi(H2N)2	data_[Rb4Li4H16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8823] _cell_length_b [3.8783...	2.684	0.0	0.522	0.0
MP	CaMgUH24C3O23	data_[Ca2Mg2U2H48C6O46] 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 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...	2.337	0.02	0.4901	0.0264
MP	ZnAs2C6S12N12(OF2)6	data_[Zn1As2C6S12N12O6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0...	2.227	0.247	0.4792	0.1818
MP	La4B14O27	data_[La16B56O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3026] _cell_length_b [6.4821] _cell_length_c [25.6168] _...	4.172	0.0	0.6281	0.0
MP	Li2VSi4O11	data_[Li8V4Si16O44] 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 [I4/m] _cell_length_a [10.5970] _cell_length_b [10.5...	0.91	0.066	0.298	0.0675
MP	NaTbS2	data_[Na3Tb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0117] _cell_length_b [4.0117] _cell_length_c [19.9380] _cel...	2.279	0.0	0.4844	0.0
MP	P2H27C10N4Cl	data_[P16H216C80N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a...	3.71	0.149	0.5993	0.1255
MP	BaTi(IO3)6	data_[Ba3Ti3I18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [11.5550] _cell_length_b [11.555...	2.734	0.0	0.5263	0.0
MP	MoP4C5S3O5	data_[Mo8P32C40S24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	2.228	0.553	0.4793	0.3158
MP	CdSiAs2	data_[Cd4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9831] _cell_length_b [5.9831] _cell_length_c [11.1030] _...	0.4	0.0	0.1766	0.0
MP	YTa3O9	data_[Y4Ta12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4798] _cell_length_b [7.6562] _cell_length_c [12.6162] _cel...	2.892	0.03	0.5396	0.0364
MP	LiSO4	data_[Li2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [5.2743] _cell_length_b [5.2743] _cell_length_c [8.8532] _cell_a...	0.014	0.085	0.0138	0.082
MP	Cu2WO4	data_[Cu8W4O16] 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 [5.9335] _cell_length_b [8.1135] _cell_length_c [8.2974] _cell_a...	1.318	0.08	0.3674	0.0783
MP	CaF2	data_[Ca1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7496] _cell_length_b [3.7496] _cell_length_c [3.0229] _cell_angle_alpha [90.0000] _cell_a...	5.141	0.24	0.6801	0.1781
MP	LiV2(CO3)4	data_[Li1V2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7327] _cell_length_b [6.5056] _c...	1.777	0.085	0.4294	0.082
MP	NaLiO	data_[Na8Li8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.0614] _cell_length_b [9.0614] _cell_length_c [4.5574] _ce...	1.71	0.104	0.4211	0.0957
MP	GaH36C12S6(IO2)3	data_[Ga3H108C36S18I9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.053	0.174	0.5524	0.1408
MP	Li9Bi5O13	data_[Li36Bi20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.6336] _cell_length_b [5.2874] _cell_length_c [22.1328...	0.563	0.078	0.2215	0.0768
MP	La2Ti2ZnO8	data_[La2Ti2Zn1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.7233] _cell_length_b [3.72...	2.21	0.074	0.4774	0.0737
MP	KP(HO2)2	data_[K4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.5435] _cell_length_b [7.3677] _c...	4.837	0.034	0.6648	0.0402
MP	AsS2NF6	data_[As2S4N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6031] _cell_length_b [6.7488] ...	2.608	0.108	0.5153	0.0985
MP	CuBr	data_[Cu4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6990] _cell_length_b [5.6990] _cell_length_c [5.6990] _cell_angle_alpha [90.0000] _cell_...	0.487	0.0	0.2015	0.0
MP	NaAlAs2O7	data_[Na4Al4As8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0335] _cell_length_b [8....	2.73	0.002	0.526	0.0042
MP	LiFe4(PO4)4	data_[Li2Fe8P8O32] 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 [Imm2] _cell_length_a [5.3415] _cell_length_b [12.778...	0.296	0.052	0.1434	0.056
MP	K2UF6	data_[K2U1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6643] _cell_length_b [6.6643] _cell_length_c [3.7458] _cell_an...	0.283	0.034	0.1389	0.0402
MP	K2Zn3(P2O7)2	data_[K8Zn12P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2_12_12_1] _cell_length_a [10.1310] _cell_length_b ...	4.208	0.0	0.6302	0.0
MP	S	data_[S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.2481] _cell_length_b [13.6421] _cell_length_c [10.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9988] _cell_angl...	2.748	0.002	0.5275	0.0042
MP	Cr12Fe7O48	data_[Cr12Fe7O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0730] _cell_length_b [10.3247] _cell_length_c [17.6951] _ce...	0.01	0.087	0.0106	0.0835
MP	NbC4N3O13	data_[Nb4C16N12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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/c] _cell_length_a [12.8244] _cell_length_b [9.125...	0.007	1.713	0.0079	0.608
MP	Np(WO4)2	data_[Np8W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7732] _cell_length_b [14.5848] _cell_length_c [10.3891] _ce...	0.459	0.123	0.1938	0.1087
MP	Pr3CuGeSe7	data_[Pr6Cu2Ge2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.7055] _cell_length_b [1...	1.219	0.0	0.3521	0.0
MP	Na2Fe2F7	data_[Na32Fe32F112] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8619] _cell_length_b [7.5064] _cell_length_c [25.0627]...	1.423	0.016	0.3829	0.0221
MP	Cr2(SO4)3	data_[Cr8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [8.2781] _cell_length_b [8.6280] _cell_length_c [14.2818] _c...	2.587	0.01	0.5135	0.0152
MP	MnPO4	data_[Mn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3940] _cell_length_b [4.8616] _cell_length_c [9.0977] _cell_...	0.895	0.066	0.2951	0.0675
MP	CsYZnTe3	data_[Cs4Y4Zn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4598] _cell_length_b [17.1...	1.405	0.0	0.3803	0.0
MP	SrLaGaO4	data_[Sr2La2Ga2O8] 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 [I4mm] _cell_length_a [3.8999] _cell_length_b [3.899...	3.077	0.051	0.5543	0.0552
MP	Ca(ErTe2)2	data_[Ca1Er2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4786] _cell_length_b [4.3933] _cell_length_c [7.7639] _ce...	0.617	0.011	0.2349	0.0164
MP	Li2CuP3H8O13	data_[Li4Cu2P6H16O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...	1.757	0.083	0.4269	0.0805
MP	K3TbSi3(HO5)2	data_[K12Tb4Si12H8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 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 [Pnma] _cell_length_a...	4.881	0.0	0.6671	0.0

MP

KNa3Al12H24(SO7)8

data_[K1Na3Al12H24S8O56] 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 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

5.811

0.0

0.711

0.0

MP

NaCr2P2O9

data_[Na4Cr8P8O36] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9868] _cell_length_b [6.401...

0.736

0.002

0.2623

0.0042

MP

BeAl6O10

data_[Be8Al48O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0077] _cell_length_b [13.9589] _cell_length_c [9.6469] ...

5.46

0.001

0.6952

0.0024

MP

KNa2Zn3(PO4)3

data_[K8Na16Zn24P24O96] 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 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 [P6_3] _cell_length_...

3.9

0.003

0.6115

0.0058

MP

MgCu2(SiO3)4

data_[Mg1Cu2Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2850] _cell_length_b [5.746...

0.797

0.071

0.2753

0.0714

MP

Ag2S

data_[Ag4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.2230] _cell_length_b [7.5495] _cell_length_c [4.2386] _cell_angle_alpha [90.0000] _cell_a...

1.085

0.0

0.3299

0.0

MP

RbLi6B2O6F

data_[Rb4Li24B8O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 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 ...

4.353

0.005

0.6386

0.0088

MP

Ba(GaAs)2

data_[Ba4Ga8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5902] _cell_length_b [9.9394] _cell_length_c [7.7410] _...

1.306

0.0

0.3656

0.0

MP

Sr2LaNbO6

data_[Sr8La4Nb4O24] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6875] _cell_length_b [8.6...

2.982

0.16

0.5468

0.1324

MP

LiGdSe2

data_[Li3Gd3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1181] _cell_length_b [4.1181] _cell_length_c [19.5008] _c...

1.172

0.0

0.3445

0.0

MP

NdSn2P10Cl37O12

data_[Nd2Sn4P20Cl74O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 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 [P-1] _cell_length_...

2.957

0.0

0.5448

0.0

MP

KHo2CuSe4

data_[K4Ho8Cu4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1004] _cell_length_b [14.0...

0.922

0.0

0.3003

0.0

MP

Ag25(BiO6)3

data_[Ag25Bi3O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.7457] _cell_length_b [11.7457] _cell_length_c [6.4112] _c...

0.057

0.004

0.0417

0.0073

MP

KF

data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4240] _cell_length_b [5.4240] _cell_length_c [5.4240] _cell_angle_alpha [90.0000] _cell_angl...

5.949

0.0

0.7169

0.0

MP

Dy2Pb2O7

data_[Dy16Pb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7767] _cell_length_b [10.7767] _cell_length_c [10.7767...

1.182

0.0

0.3461

0.0

MP

Li4Cr3Fe3(SbO8)2

data_[Li8Cr6Fe6Sb4O32] 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 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

1.678

0.011

0.4171

0.0164

MP

H6C(SN)2

data_[H48C8S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [14.5975] _cell_length_b [9.5668] _...

2.567

0.028

0.5117

0.0345

MP

K2Mg2(SO4)3

data_[K8Mg8S12O48] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.0721] _cell_length_b [10.07...

5.684

0.0

0.7054

0.0

MP

HoCrB4

data_[Ho4Cr4B16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.9144] _cell_length_b [11.4304] _cell_length_c [3.4338] _ce...

0.168

0.0

0.0951

0.0

MP

LaCN2F

data_[La4C4N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8980] _cell_length_b [8.7761] _...

2.683

0.0

0.5219

0.0

MP

Cs3Nb2Se11

data_[Cs12Nb8Se44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8540] _cell_length_b [8.7270] _cell_length_c [20.932...

0.862

0.0

0.2886

0.0

MP

Li6NiOF6

data_[Li12Ni2O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9034] _cell_length_b [2.9...

1.895

0.027

0.4433

0.0335

MP

Sc2Si2O7

data_[Sc4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5577] _cell_length_b [8.5911] _cell_length_c [4.7369] _cel...

4.279

0.0

0.6344

0.0

MP

LiMn3Al2(HO2)6

data_[Li2Mn6Al4H12O24] 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 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 [P-1] _cell_length_a...

0.273

0.022

0.1354

0.0285

MP

Li2MnF6

data_[Li4Mn2F12] 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 [P4_2/mnm] _cell_length_a [4.6674] _cell_length_b [4.6674] _cell_length_c [8.9242] ...

2.718

0.0

0.525

0.0

MP

Na2CaZrSi2O7F2

data_[Na8Ca4Zr4Si8O28F8] 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 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_grou...

4.689

0.0

0.6571

0.0

MP

Ho3ReO8

data_[Ho12Re4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2516] _cell_length_b [6.0275] _cell_length_c [14.4711] ...

1.755

0.0

0.4267

0.0

MP

LaTl(PSe3)2

data_[La4Tl4P8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.4902] _cell_length_b [7...

1.777

0.0

0.4294

0.0

MP

Cs3Zr2P5S18

data_[Cs12Zr8P20S72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.6507] _cell_length_b [10.290...

1.911

0.0

0.4451

0.0

MP

Tl6PbI10

data_[Tl12Pb2I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [10.8899] _cell_length_b [10.8899] _cell_length_c [13.5307] ...

1.214

0.013

0.3513

0.0188

MP

ZrZn2Pd

data_[Zr2Zn4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4183] _cell_length_b [11.2281] _cell_length_c [16.9666] ...

0.218

2.52

0.1152

0.7319

MP

Tb3S3N

data_[Tb12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0122] _cell_length_b [3.8513] _cell_length_c [12.9767] _ce...

1.409

0.0

0.3808

0.0

MP

NaF

data_[Na4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.6962] _cell_length_b [4.6962] _cell_length_c [4.6962] _cell_angle_alpha [90.0000] _cell_an...

6.204

0.0

0.7276

0.0

MP

Li3U7(PO7)5

data_[Li6U14P10O70] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [10.0576] _cell_length_b [10...

1.95

0.004

0.4496

0.0073

MP

Ca6Br2N3Cl

data_[Ca6Br2N3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7008] _cell_length_b [3.70...

2.392

0.001

0.4954

0.0024

MP

K8Li9Mn4O16

data_[K8Li9Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P1] _cell_length_a [5.6204] _cell_length_b [8.7536] ...

0.437

0.046

0.1875

0.0509

MP

Ta2O5

data_[Ta22O55] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3380] _cell_length_b [3.8437] _cell_length_c [40.9516] _cell_angle_alpha [90.0000] _cell_an...

2.158

0.052

0.4721

0.056

MP

SrBe2(PO4)2

data_[Sr4Be8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 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 [8.0770] _cell_length_b [9.07...

5.925

0.0

0.7159

0.0

MP

Nd2MgPtO6

data_[Nd4Mg2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5109] _cell_length_b [5....

2.068

0.0

0.4626

0.0

MP

K4Np3H8Cl7O10

data_[K8Np6H16Cl14O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a ...

0.242

0.02

0.1242

0.0264

MP

LuNiSb

data_[Lu4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2593] _cell_length_b [6.2593] _cell_length_c [6.2593] _c...

0.215

0.0

0.114

0.0

MP

K2LiNbO4

data_[K8Li4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1526] _cell_length_b [8.6800] ...

3.807

0.037

0.6056

0.0429

MP

KGaP2O7

data_[K4Ga4P8O28] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4451] _cell_length_b [9.9851...

4.461

0.0

0.6447

0.0

MP

Mg30TiCO32

data_[Mg30Ti1C1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4898] _cell_length_b [8.4...

0.301

0.151

0.1451

0.1268

MP

LiMn2F6

data_[Li3Mn6F18] 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 [P321] _cell_length_a [8.8678] _cell_length_b [8.8678] _cell_length_c [4.6777] _cel...

0.313

0.015

0.1491

0.021

MP

ErSc(BO3)2

data_[Er3Sc3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8940] _cell_length_b [4.8940]...

4.449

0.01

0.644

0.0152

MP

Sc2SO2

data_[Sc4S2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5493] _cell_length_b [3.5493] _cell_length_c [12.6146] _c...

2.01

0.0

0.4563

0.0

MP

Ag7PSe6

data_[Ag28P4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.9638] _cell_length_b [10.9638] _cell_length_c [10.9638]...

0.784

0.0

0.2726

0.0

MP

ZnBP2H4NO8

data_[Zn2B2P4H8N2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name...

4.844

0.0

0.6652

0.0

MP

K2ZrSi3O10

data_[K8Zr4Si12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.2766] _cell_length_b ...

0.827

0.129

0.2815

0.1127

MP

La2Ti3O9

data_[La8Ti12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [9.1660] _cell_length_b [9.1660] _cell_length_c [9.1660] _cel...

2.06

0.096

0.4617

0.09

MP

KMnPO4

data_[K4Mn4P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5665] _cell_length_b [8.7832] _...

1.3

0.0

0.3647

0.0

MP

BaMoO2

data_[Ba8Mo8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8594] _cell_length_b [6.8594] _cell_length_c [12.7757]...

0.463

0.431

0.1949

0.2679

MP

HoCrO4

data_[Ho4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0405] _cell_length_b [5.0405] _cell_length_c [11.3198] _...

0.059

0.011

0.0429

0.0164

MP

AsPb2S3I

data_[As4Pb8S12I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9229] _cell_length_b [6.846...

1.829

0.007

0.4356

0.0115

MP

Na2ThF6

data_[Na4Th2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1162] _cell_length_b [5.6419] _cell_length_c [11.6443] _ce...

6.458

0.029

0.7378

0.0354

MP

La2O3

data_[La2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.2668] _cell_length_b [6.2668] _cell_length_c [3.2998] _cell_angle_alpha [90.0000] _cell_an...

1.534

0.242

0.3983

0.1792

MP

HoAgTe2

data_[Ho1Ag1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5054] _cell_length_b [4.5054] _cell_length_c [7.3167] _ce...

1.102

0.021

0.3328

0.0275

MP

Sr2SnS3F2

data_[Sr8Sn4S12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0142] _cell_length_b [19.094...

2.08

0.0

0.4639

0.0

MP

TlBi2Cl7

data_[Tl2Bi4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1842] _cell_length_b [8.8596] _cell_length_c [11.0017] _c...

3.29

0.0

0.5703

0.0

MP

Li2Co2(SO4)3

data_[Li16Co16S24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.6513] _cell_length_b [8.7...

2.774

0.032

0.5298

0.0383

MP

RbLi(H2N)2

data_[Rb4Li4H16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8823] _cell_length_b [3.8783...

2.684

0.0

0.522

0.0

MP

CaMgUH24C3O23

data_[Ca2Mg2U2H48C6O46] 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 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_n...

2.337

0.02

0.4901

0.0264

MP

ZnAs2C6S12N12(OF2)6

data_[Zn1As2C6S12N12O6F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0...

2.227

0.247

0.4792

0.1818

MP

La4B14O27

data_[La16B56O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3026] _cell_length_b [6.4821] _cell_length_c [25.6168] _...

4.172

0.0

0.6281

0.0

MP

Li2VSi4O11

data_[Li8V4Si16O44] 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 [I4/m] _cell_length_a [10.5970] _cell_length_b [10.5...

0.91

0.066

0.298

0.0675

MP

NaTbS2

data_[Na3Tb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0117] _cell_length_b [4.0117] _cell_length_c [19.9380] _cel...

2.279

0.0

0.4844

0.0

MP

P2H27C10N4Cl

data_[P16H216C80N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a...

3.71

0.149

0.5993

0.1255

MP

BaTi(IO3)6

data_[Ba3Ti3I18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [11.5550] _cell_length_b [11.555...

2.734

0.0

0.5263

0.0

MP

MoP4C5S3O5

data_[Mo8P32C40S24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...

2.228

0.553

0.4793

0.3158

MP

CdSiAs2

data_[Cd4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9831] _cell_length_b [5.9831] _cell_length_c [11.1030] _...

0.4

0.0

0.1766

0.0

MP

YTa3O9

data_[Y4Ta12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4798] _cell_length_b [7.6562] _cell_length_c [12.6162] _cel...

2.892

0.03

0.5396

0.0364

MP

LiSO4

data_[Li2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [5.2743] _cell_length_b [5.2743] _cell_length_c [8.8532] _cell_a...

0.014

0.085

0.0138

0.082

MP

Cu2WO4

data_[Cu8W4O16] 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 [5.9335] _cell_length_b [8.1135] _cell_length_c [8.2974] _cell_a...

1.318

0.08

0.3674

0.0783

MP

CaF2

data_[Ca1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7496] _cell_length_b [3.7496] _cell_length_c [3.0229] _cell_angle_alpha [90.0000] _cell_a...

5.141

0.24

0.6801

0.1781

MP

LiV2(CO3)4

data_[Li1V2C4O12] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7327] _cell_length_b [6.5056] _c...

1.777

0.085

0.4294

0.082

MP

NaLiO

data_[Na8Li8O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.0614] _cell_length_b [9.0614] _cell_length_c [4.5574] _ce...

1.71

0.104

0.4211

0.0957

MP

GaH36C12S6(IO2)3

data_[Ga3H108C36S18I9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.053

0.174

0.5524

0.1408

MP

Li9Bi5O13

data_[Li36Bi20O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.6336] _cell_length_b [5.2874] _cell_length_c [22.1328...

0.563

0.078

0.2215

0.0768

MP

La2Ti2ZnO8

data_[La2Ti2Zn1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.7233] _cell_length_b [3.72...

2.21

0.074

0.4774

0.0737

MP

KP(HO2)2

data_[K4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.5435] _cell_length_b [7.3677] _c...

4.837

0.034

0.6648

0.0402

MP

AsS2NF6

data_[As2S4N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6031] _cell_length_b [6.7488] ...

2.608

0.108

0.5153

0.0985

MP

CuBr

data_[Cu4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6990] _cell_length_b [5.6990] _cell_length_c [5.6990] _cell_angle_alpha [90.0000] _cell_...

0.487

0.0

0.2015

0.0

MP

NaAlAs2O7

data_[Na4Al4As8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0335] _cell_length_b [8....

2.73

0.002

0.526

0.0042

MP

LiFe4(PO4)4

data_[Li2Fe8P8O32] 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 [Imm2] _cell_length_a [5.3415] _cell_length_b [12.778...

0.296

0.052

0.1434

0.056

MP

K2UF6

data_[K2U1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6643] _cell_length_b [6.6643] _cell_length_c [3.7458] _cell_an...

0.283

0.034

0.1389

0.0402

MP

K2Zn3(P2O7)2

data_[K8Zn12P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P2_12_12_1] _cell_length_a [10.1310] _cell_length_b ...

4.208

0.0

0.6302

0.0

MP

S

data_[S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.2481] _cell_length_b [13.6421] _cell_length_c [10.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [122.9988] _cell_angl...

2.748

0.002

0.5275

0.0042

MP

Cr12Fe7O48

data_[Cr12Fe7O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0730] _cell_length_b [10.3247] _cell_length_c [17.6951] _ce...

0.01

0.087

0.0106

0.0835

MP

NbC4N3O13

data_[Nb4C16N12O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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/c] _cell_length_a [12.8244] _cell_length_b [9.125...

0.007

1.713

0.0079

0.608

MP

Np(WO4)2

data_[Np8W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7732] _cell_length_b [14.5848] _cell_length_c [10.3891] _ce...

0.459

0.123

0.1938

0.1087

MP

Pr3CuGeSe7

data_[Pr6Cu2Ge2Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.7055] _cell_length_b [1...

1.219

0.0

0.3521

0.0

MP

Na2Fe2F7

data_[Na32Fe32F112] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8619] _cell_length_b [7.5064] _cell_length_c [25.0627]...

1.423

0.016

0.3829

0.0221

MP

Cr2(SO4)3

data_[Cr8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P2_1/c] _cell_length_a [8.2781] _cell_length_b [8.6280] _cell_length_c [14.2818] _c...

2.587

0.01

0.5135

0.0152

MP

MnPO4

data_[Mn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3940] _cell_length_b [4.8616] _cell_length_c [9.0977] _cell_...

0.895

0.066

0.2951

0.0675

MP

CsYZnTe3

data_[Cs4Y4Zn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4598] _cell_length_b [17.1...

1.405

0.0

0.3803

0.0

MP

SrLaGaO4

data_[Sr2La2Ga2O8] 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 [I4mm] _cell_length_a [3.8999] _cell_length_b [3.899...

3.077

0.051

0.5543

0.0552

MP

Ca(ErTe2)2

data_[Ca1Er2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4786] _cell_length_b [4.3933] _cell_length_c [7.7639] _ce...

0.617

0.011

0.2349

0.0164

MP

Li2CuP3H8O13

data_[Li4Cu2P6H16O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [...

1.757

0.083

0.4269

0.0805

MP

K3TbSi3(HO5)2

data_[K12Tb4Si12H8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 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 [Pnma] _cell_length_a...

4.881

0.0

0.6671

0.0