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	H13C2Cl2O8F	data_[H26C4Cl4O16F2] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9....	0.086	0.467	0.0574	0.2827
MP	RbNa5Be8O11	data_[Rb2Na10Be16O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4869] _cell_length_b [9.5...	3.805	0.0	0.6055	0.0
MP	LiLaNdSbO6	data_[Li2La2Nd2Sb2O12] 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 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	4.026	0.006	0.6193	0.0101
MP	NaMg14AlO16	data_[Na1Mg14Al1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2731] _cell_length_b [8.4...	4.06	0.039	0.6214	0.0447
MP	K5Na(Ti2Se9)3	data_[K10Na2Ti12Se54] 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 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [13.6249] _cell_length_b [1...	0.814	0.0	0.2789	0.0
MP	SrCaMg2	data_[Sr2Ca2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.4883] _cell_length_b [14.9419] _cell_length_c [19.0738] ...	0.053	1.462	0.0394	0.5602
MP	C4NCl2	data_[C16N4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6896] _cell_length_b [6.4843] _cell_length_c [13.3514] _ce...	2.727	0.193	0.5257	0.152
MP	Li4CO4	data_[Li8C2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.8903] _cell_length_b [5.0756] _cell_length_c [4.8844] _cell...	6.176	0.156	0.7264	0.1299
MP	K3MnCrO8	data_[K9Mn3Cr3O24] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8835] _cell_length_b [5.8835]...	0.81	0.011	0.278	0.0164
MP	Tl3Cr4AgO14	data_[Tl12Cr16Ag4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6564] _cell_length_b [1...	1.976	0.049	0.4525	0.0535
MP	Ca2CdH24(ClO2)6	data_[Ca4Cd2H48Cl12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 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_leng...	4.391	0.023	0.6408	0.0295
MP	LiAl2Au	data_[Li2Al4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4240] _cell_length_b [10.5367] _cell_length_c [14.7057] ...	0.029	1.618	0.0246	0.5905
MP	Ti2NbRh	data_[Ti4Nb2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.8721] _cell_length_b [11.5643] _cell_length_c [16.5700] _...	0.043	3.639	0.0335	0.8577
MP	Mg11Mn2O13	data_[Mg22Mn4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0385] _cell_length_b [4.3021] _cell_length_c [39.5964] _c...	1.991	0.019	0.4542	0.0254
MP	Nd10Si10BrN17O9	data_[Nd20Si20Br2N34O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...	3.112	0.0	0.5569	0.0
MP	Sr3Fe2MoO9	data_[Sr12Fe8Mo4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8343] _cell_length_b [8....	0.701	0.0	0.2545	0.0
MP	Li4Mn3Cr3(CoO8)2	data_[Li8Mn6Cr6Co4O32] 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 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.477	0.145	0.1988	0.123
MP	TePb3(BrO2)2	data_[Te2Pb6Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6924] _cell_length_b [5.705...	1.923	0.0	0.4465	0.0
MP	Te4P2O13	data_[Te16P8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 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 [11.4677] _cell_length_b [4.7447] _cell_length_c [22.8117] _...	3.154	0.0	0.5601	0.0
MP	KMg30CoO32	data_[K1Mg30Co1O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5722] _cell_length_b [8.5...	2.395	0.056	0.4957	0.0594
MP	CsPr(CO3)2	data_[Cs4Pr4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 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 [8.7150] _cell_length_b [9.0395]...	4.603	0.0	0.6525	0.0
MP	Rb2Y(NO3)5	data_[Rb6Y3N15O45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [11.4827] _cell_length_b [11.4...	3.335	0.0	0.5735	0.0
MP	Er2S2O	data_[Er8S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [8.2240] _cell_length_b [6.8403] _cell_length_c [6.8265] _cell...	2.648	0.013	0.5189	0.0188
MP	Ca3Tm2(GeO4)3	data_[Ca24Tm16Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.8860] _cell_length_b ...	3.259	0.0	0.568	0.0
MP	KCrO2	data_[K3Cr3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1238] _cell_length_b [3.1238] _cell_length_c [18.0179] _cell_...	2.93	0.001	0.5426	0.0024
MP	LiCr(PO3)3	data_[Li4Cr4P12O36] 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 [Pbcm] _cell_length_a [5.2159] _cell_length_b [12.49...	2.68	0.077	0.5217	0.076
MP	La2TaCl3O4	data_[La12Ta6Cl18O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9726] _cell_length_b [15...	3.807	0.006	0.6056	0.0101
MP	CaNd3Cr4O16	data_[Ca1Nd3Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [7.4231] _cell_length_b [7.4...	0.291	0.009	0.1417	0.014
MP	Zn2SiO4	data_[Zn8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.9974] _cell_length_b [5.1098] _cell_length_c [10.4324] _ce...	2.656	0.212	0.5196	0.1628
MP	KIO3	data_[K3I3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.3102] _cell_length_b [6.3102] _cell_length_c [8.0370] _cell_angle...	2.529	0.006	0.5082	0.0101
MP	Sr4Fe6O13	data_[Sr16Fe24O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Iba2] _cell_length_a [11.1436] _cell_length_b [19.8832] _cell_length_c [5.4605] ...	0.058	0.051	0.0423	0.0552
MP	Li2Mn(PO3)4	data_[Li8Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5732] _cell_length_b [9.391...	4.451	0.006	0.6441	0.0101
MP	Fe2P2H4NO8	data_[Fe32P32H64N16O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...	2.418	0.09	0.4979	0.0857
MP	Li2CaGe	data_[Li8Ca4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6370] _cell_length_b [6.6370] _cell_length_c [6.6370] _c...	0.101	0.003	0.0649	0.0058
MP	CaSiN2	data_[Ca16Si16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.1607] _cell_length_b [10.2766] _cell_length_c [14.8849] ...	3.509	0.0	0.5858	0.0
MP	Ca4SN4	data_[Ca8S2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2070] _cell_length_b [6.2274] _cell_length_c [8.6346] _cell_an...	1.782	0.294	0.43	0.2058
MP	CsTl2Bi	data_[Cs2Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.8063] _cell_length_b [14.5322] _cell_length_c [20.2804] ...	1.018	0.699	0.3181	0.3664
MP	Na14Cd2O9	data_[Na14Cd2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.8497] _cell_length_b [6.8497] _cell_length_c [9.5212] _cell...	1.39	0.0	0.3781	0.0
MP	Ba5(GaSe4)2	data_[Ba40Ga16Se64] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [23.8557] _cell_length_b [12.6925] _cell_length_c [12.429...	1.87	0.021	0.4404	0.0275
MP	Rb2InGaF6	data_[Rb8In4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0959] _cell_length_b [9.0...	3.261	0.0	0.5681	0.0
MP	HgH4C4(Br2N)2	data_[Hg4H16C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	2.45	0.924	0.5009	0.4337
MP	LiNb3(Bi2O7)2	data_[Li4Nb12Bi16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2702] _cell_length_b [7...	2.719	0.0	0.5251	0.0
MP	HfHg3(SeCl3)2	data_[Hf2Hg6Se4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7549] _cell_length_b [...	2.55	0.0	0.5101	0.0
MP	RbCo(CO)4	data_[Rb8Co8C32O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.5437] _cell_length_b [5.90...	3.875	0.342	0.61	0.2288
MP	Dy2(SO4)3	data_[Dy8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.9240] _cell_length_b [9.2632] _cell_length_c [9.4843] _cel...	5.818	0.0	0.7113	0.0
MP	Na5Ho4Si4O16F	data_[Na10Ho8Si8O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a...	4.759	0.0	0.6608	0.0
MP	Li6Mn3V(PO4)6	data_[Li12Mn6V2P12O48] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...	0.01	0.021	0.0106	0.0275
MP	VCdPHO6	data_[V2Cd2P2H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5....	2.036	0.381	0.4591	0.2464
MP	Li11Ti12(NiO8)4	data_[Li33Ti36Ni12O96] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.9251] _cell_length_b [1...	0.051	0.077	0.0383	0.076
MP	NaCaAlSi2O7	data_[Na4Ca4Al4Si8O28] 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 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 [P2_12_12_1] _cell_...	4.359	0.197	0.639	0.1543
MP	ScF3	data_[Sc2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [3.6881] _cell_length_b [7.0514] _cell_length_c [3.3500] _cell_angle_alpha [90.0000] _cell_angle...	1.763	0.875	0.4277	0.42
MP	Y3SbO7	data_[Y12Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4937] _cell_length_b [10.6044] _cell_length_c [7.5485] _cel...	2.809	0.0	0.5327	0.0
MP	Zn(BrO6)2	data_[Zn4Br8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [9.5797] _cell_length_b [9.5797] _cell_length_c [9.5797] _cel...	0.055	0.664	0.0406	0.3549
MP	K6Tl2Sb3	data_[K48Tl16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1317] _cell_length_b [17.3716] _cell_length_c [20.0440]...	0.253	0.0	0.1283	0.0
MP	SiTePt	data_[Si8Te8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2231] _cell_length_b [6.3212] _cell_length_c [12.6321] _c...	0.334	0.0	0.156	0.0
MP	MgSi2NiO6	data_[Mg4Si8Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7714] _cell_length_b [9.00...	4.564	0.027	0.6504	0.0335
MP	K4Ru(NO2)6	data_[K12Ru3N18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [R-3] _cell_length_a [7.5988] _cell_length_b [7.5988]...	2.364	0.074	0.4927	0.0737
MP	Nd2Si2O7	data_[Nd8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [5.4354] _cell_length_b [8.6877] _cell_length_c [13.089...	5.235	0.003	0.6847	0.0058
MP	VCrO3	data_[V4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1063] _cell_length_b [5.4969] _cell_length_c [8.8471] _cell_an...	1.681	0.009	0.4175	0.014
MP	Li4Ti5Mn4O18	data_[Li8Ti10Mn8O36] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.1097] _cell_length_b [26....	0.939	0.069	0.3036	0.0698
MP	La3Mg2MoS8	data_[La9Mg6Mo3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1284] _cell_length_b [8.12...	0.498	0.222	0.2045	0.1684
MP	CdC2S2(NO)6	data_[Cd2C4S4N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	0.574	0.958	0.2243	0.443
MP	Sr3Ca(Fe2O5)2	data_[Sr24Ca8Fe32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.1599] _cell_length_b [11....	0.741	0.015	0.2634	0.021
MP	Rb3YCl6	data_[Rb24Y8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.1812] _cell_length_b [8.0220] _cell_length_c [13.0728] _...	5.016	0.0	0.6739	0.0
MP	KAlF4	data_[K1Al1F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6769] _cell_length_b [3.6769] _cell_length_c [6.2834] _cell...	6.793	0.013	0.7506	0.0188
MP	AsC3N3F8	data_[As8C24N24F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [C2/c] _cell_length_a [13.2632] _cell_length_b [10.33...	4.021	0.061	0.619	0.0635
MP	VNi3(PO4)4	data_[V1Ni3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8237] _cell_length_b [5.7975] _c...	0.015	0.088	0.0146	0.0842
MP	UFeO4	data_[U4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.9151] _cell_length_b [12.0703] _cell_length_c [5.1772] _cell...	0.75	0.032	0.2653	0.0383
MP	Ce4Se3N2	data_[Ce16Se12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9690] _cell_length_b [10.0508] _cell_length_c [6.4168] _...	0.014	0.0	0.0138	0.0
MP	CrP2O7	data_[Cr2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2] _cell_length_a [6.6161] _cell_length_b [7.9033] _cell_length_c [4.5486] _cell_an...	0.808	0.066	0.2776	0.0675
MP	NaScTl2F6	data_[Na4Sc4Tl8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7514] _cell_length_b [8.7...	4.521	0.0	0.648	0.0
MP	K2PrI5	data_[K8Pr4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6583] _cell_length_b [9.9482] _cell_length_c [9.3398] _cell...	3.111	0.0	0.5569	0.0
MP	As2S2F3	data_[As16S16F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.1582] _cell_length_b [20.2003] _cell_length_c [9.9625] _ce...	2.463	0.07	0.5021	0.0706
MP	LaSe2O9	data_[La4Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4412] _cell_length_b [9.3933] _cell_length_c [13.4356] _...	0.014	0.347	0.0138	0.2311
MP	Rb15W7N19	data_[Rb30W14N38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2422] _cell_length_b [12.9479] _cell_length_c [20.0130] _ce...	1.482	0.0	0.3912	0.0
MP	Cs4FeO4	data_[Cs16Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1598] _cell_length_b [7.0669] _cell_length_c [11.7026]...	2.0	0.0	0.4551	0.0
MP	HoAgS2	data_[Ho8Ag8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.6331] _cell_length_b [7.6390] _cell_length_c [12.4963] _ce...	1.501	0.0	0.3938	0.0
MP	Li4Ti2Mn3Ni3O16	data_[Li8Ti4Mn6Ni6O32] 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 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...	0.021	0.046	0.019	0.0509
MP	Cu2H2Se2O7	data_[Cu8H8Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5512] _cell_length_b [7.63...	0.312	0.011	0.1488	0.0164
MP	Ba2SbAu	data_[Ba8Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3252] _cell_length_b [8.3252] _cell_length_c [8.3252] _c...	0.596	0.025	0.2298	0.0315
MP	MoP4O13	data_[Mo2P8O26] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1302] _cell_length_b [7.9721] _cell_length_c [13.8595] _cell_...	1.188	0.107	0.3471	0.0978
MP	BP(PbO2)4	data_[B4P4Pb16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3428] _cell_length_b [7.12...	3.0	0.0	0.5482	0.0
MP	BTe3(OF5)3	data_[B2Te6O6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.3961] _cell_length_b [9.3961...	3.79	0.0	0.6045	0.0
MP	Li2Mn2(PO4)3	data_[Li8Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5401] _cell_length_b [8.5942]...	0.327	0.024	0.1537	0.0305
MP	CuAs2Pb6Cl7O6	data_[Cu3As6Pb18Cl21O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length...	2.312	0.014	0.4877	0.0199
MP	Cu2SiPbS4	data_[Cu6Si3Pb3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.0801] _cell_length_b [6....	1.343	0.01	0.3712	0.0152
MP	PrGaGe2O7	data_[Pr4Ga4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3962] _cell_length_b [6....	3.22	0.0	0.5651	0.0
MP	KTlO2	data_[K3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5061] _cell_length_b [3.5061] _cell_length_c [18.5452] _cell_...	0.882	0.0	0.2926	0.0
MP	Ba8In8O19	data_[Ba16In16O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7422] _cell_length_b [16.8200] _cell_length_c [8.6268] _ce...	1.455	0.017	0.3874	0.0232
MP	RbCaI3	data_[Rb2Ca2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7866] _cell_length_b [8.7783] _cell_length_c [6.2077] _cell_a...	3.433	0.046	0.5805	0.0509
MP	Cs5Tc6S8Br7	data_[Cs30Tc36S48Br42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.3001] _cell_length_b [...	1.76	0.0	0.4273	0.0
MP	Cs2KMnF6	data_[Cs4K2Mn2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4221] _cell_length_b [6.42...	1.744	0.0	0.4253	0.0
MP	Li2Fe4O7	data_[Li2Fe4O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.2251] _cell_length_b [5.2251] _cell_length_c [6.6432] _cel...	1.32	0.22	0.3677	0.1673
MP	MoO3	data_[Mo4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4254] _cell_length_b [3.7610] _cell_length_c [3.9693] _cell_angle_alpha [90.0000] _cell_a...	1.949	0.028	0.4495	0.0345
MP	UTlF5	data_[U8Tl8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3188] _cell_length_b [13.9973] _cell_length_c [8.4287] _ce...	0.266	0.0	0.1329	0.0
MP	NiAs2S6(NF3)6	data_[Ni2As4S12N12F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [P2_1/c] _cell_length...	2.435	0.209	0.4995	0.1611
MP	LuHO2	data_[Lu2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.2466] _cell_length_b [3.5666] _cell_length_c [5.8203] _cell_a...	4.091	0.009	0.6233	0.014
MP	Ta2H15N6Cl7	data_[Ta8H60N24Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1872] _cell_length_b [20....	2.223	0.091	0.4788	0.0864
MP	Mn(ReO4)2	data_[Mn1Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.9434] _cell_length_b [5.9434] _cell_length_c [6.7738] _cell_...	3.141	0.0	0.5592	0.0
MP	NaN3	data_[Na3N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7914] _cell_length_b [3.7914] _cell_length_c [14.9412] _cell_angle_alpha [90.0000] _cell_ang...	4.275	0.003	0.6341	0.0058

MP

H13C2Cl2O8F

data_[H26C4Cl4O16F2] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9....

0.086

0.467

0.0574

0.2827

MP

RbNa5Be8O11

data_[Rb2Na10Be16O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4869] _cell_length_b [9.5...

3.805

0.0

0.6055

0.0

MP

LiLaNdSbO6

data_[Li2La2Nd2Sb2O12] 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 Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

4.026

0.006

0.6193

0.0101

MP

NaMg14AlO16

data_[Na1Mg14Al1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2731] _cell_length_b [8.4...

4.06

0.039

0.6214

0.0447

MP

K5Na(Ti2Se9)3

data_[K10Na2Ti12Se54] 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 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P31c] _cell_length_a [13.6249] _cell_length_b [1...

0.814

0.0

0.2789

0.0

MP

SrCaMg2

data_[Sr2Ca2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.4883] _cell_length_b [14.9419] _cell_length_c [19.0738] ...

0.053

1.462

0.0394

0.5602

MP

C4NCl2

data_[C16N4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6896] _cell_length_b [6.4843] _cell_length_c [13.3514] _ce...

2.727

0.193

0.5257

0.152

MP

Li4CO4

data_[Li8C2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [5.8903] _cell_length_b [5.0756] _cell_length_c [4.8844] _cell...

6.176

0.156

0.7264

0.1299

MP

K3MnCrO8

data_[K9Mn3Cr3O24] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8835] _cell_length_b [5.8835]...

0.81

0.011

0.278

0.0164

MP

Tl3Cr4AgO14

data_[Tl12Cr16Ag4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.6564] _cell_length_b [1...

1.976

0.049

0.4525

0.0535

MP

Ca2CdH24(ClO2)6

data_[Ca4Cd2H48Cl12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 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_leng...

4.391

0.023

0.6408

0.0295

MP

LiAl2Au

data_[Li2Al4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4240] _cell_length_b [10.5367] _cell_length_c [14.7057] ...

0.029

1.618

0.0246

0.5905

MP

Ti2NbRh

data_[Ti4Nb2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.8721] _cell_length_b [11.5643] _cell_length_c [16.5700] _...

0.043

3.639

0.0335

0.8577

MP

Mg11Mn2O13

data_[Mg22Mn4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0385] _cell_length_b [4.3021] _cell_length_c [39.5964] _c...

1.991

0.019

0.4542

0.0254

MP

Nd10Si10BrN17O9

data_[Nd20Si20Br2N34O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_...

3.112

0.0

0.5569

0.0

MP

Sr3Fe2MoO9

data_[Sr12Fe8Mo4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8343] _cell_length_b [8....

0.701

0.0

0.2545

0.0

MP

Li4Mn3Cr3(CoO8)2

data_[Li8Mn6Cr6Co4O32] 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 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.477

0.145

0.1988

0.123

MP

TePb3(BrO2)2

data_[Te2Pb6Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6924] _cell_length_b [5.705...

1.923

0.0

0.4465

0.0

MP

Te4P2O13

data_[Te16P8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 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 [11.4677] _cell_length_b [4.7447] _cell_length_c [22.8117] _...

3.154

0.0

0.5601

0.0

MP

KMg30CoO32

data_[K1Mg30Co1O32] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5722] _cell_length_b [8.5...

2.395

0.056

0.4957

0.0594

MP

CsPr(CO3)2

data_[Cs4Pr4C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 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 [8.7150] _cell_length_b [9.0395]...

4.603

0.0

0.6525

0.0

MP

Rb2Y(NO3)5

data_[Rb6Y3N15O45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [11.4827] _cell_length_b [11.4...

3.335

0.0

0.5735

0.0

MP

Er2S2O

data_[Er8S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 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 [8.2240] _cell_length_b [6.8403] _cell_length_c [6.8265] _cell...

2.648

0.013

0.5189

0.0188

MP

Ca3Tm2(GeO4)3

data_[Ca24Tm16Ge24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.8860] _cell_length_b ...

3.259

0.0

0.568

0.0

MP

KCrO2

data_[K3Cr3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1238] _cell_length_b [3.1238] _cell_length_c [18.0179] _cell_...

2.93

0.001

0.5426

0.0024

MP

LiCr(PO3)3

data_[Li4Cr4P12O36] 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 [Pbcm] _cell_length_a [5.2159] _cell_length_b [12.49...

2.68

0.077

0.5217

0.076

MP

La2TaCl3O4

data_[La12Ta6Cl18O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9726] _cell_length_b [15...

3.807

0.006

0.6056

0.0101

MP

CaNd3Cr4O16

data_[Ca1Nd3Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [7.4231] _cell_length_b [7.4...

0.291

0.009

0.1417

0.014

MP

Zn2SiO4

data_[Zn8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.9974] _cell_length_b [5.1098] _cell_length_c [10.4324] _ce...

2.656

0.212

0.5196

0.1628

MP

KIO3

data_[K3I3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.3102] _cell_length_b [6.3102] _cell_length_c [8.0370] _cell_angle...

2.529

0.006

0.5082

0.0101

MP

Sr4Fe6O13

data_[Sr16Fe24O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Iba2] _cell_length_a [11.1436] _cell_length_b [19.8832] _cell_length_c [5.4605] ...

0.058

0.051

0.0423

0.0552

MP

Li2Mn(PO3)4

data_[Li8Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5732] _cell_length_b [9.391...

4.451

0.006

0.6441

0.0101

MP

Fe2P2H4NO8

data_[Fe32P32H64N16O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_...

2.418

0.09

0.4979

0.0857

MP

Li2CaGe

data_[Li8Ca4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6370] _cell_length_b [6.6370] _cell_length_c [6.6370] _c...

0.101

0.003

0.0649

0.0058

MP

CaSiN2

data_[Ca16Si16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.1607] _cell_length_b [10.2766] _cell_length_c [14.8849] ...

3.509

0.0

0.5858

0.0

MP

Ca4SN4

data_[Ca8S2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2070] _cell_length_b [6.2274] _cell_length_c [8.6346] _cell_an...

1.782

0.294

0.43

0.2058

MP

CsTl2Bi

data_[Cs2Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [13.8063] _cell_length_b [14.5322] _cell_length_c [20.2804] ...

1.018

0.699

0.3181

0.3664

MP

Na14Cd2O9

data_[Na14Cd2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.8497] _cell_length_b [6.8497] _cell_length_c [9.5212] _cell...

1.39

0.0

0.3781

0.0

MP

Ba5(GaSe4)2

data_[Ba40Ga16Se64] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [23.8557] _cell_length_b [12.6925] _cell_length_c [12.429...

1.87

0.021

0.4404

0.0275

MP

Rb2InGaF6

data_[Rb8In4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0959] _cell_length_b [9.0...

3.261

0.0

0.5681

0.0

MP

HgH4C4(Br2N)2

data_[Hg4H16C16Br16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

2.45

0.924

0.5009

0.4337

MP

LiNb3(Bi2O7)2

data_[Li4Nb12Bi16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2702] _cell_length_b [7...

2.719

0.0

0.5251

0.0

MP

HfHg3(SeCl3)2

data_[Hf2Hg6Se4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7549] _cell_length_b [...

2.55

0.0

0.5101

0.0

MP

RbCo(CO)4

data_[Rb8Co8C32O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.5437] _cell_length_b [5.90...

3.875

0.342

0.61

0.2288

MP

Dy2(SO4)3

data_[Dy8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.9240] _cell_length_b [9.2632] _cell_length_c [9.4843] _cel...

5.818

0.0

0.7113

0.0

MP

Na5Ho4Si4O16F

data_[Na10Ho8Si8O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a...

4.759

0.0

0.6608

0.0

MP

Li6Mn3V(PO4)6

data_[Li12Mn6V2P12O48] 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 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [...

0.01

0.021

0.0106

0.0275

MP

VCdPHO6

data_[V2Cd2P2H2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5....

2.036

0.381

0.4591

0.2464

MP

Li11Ti12(NiO8)4

data_[Li33Ti36Ni12O96] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.9251] _cell_length_b [1...

0.051

0.077

0.0383

0.076

MP

NaCaAlSi2O7

data_[Na4Ca4Al4Si8O28] 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 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 [P2_12_12_1] _cell_...

4.359

0.197

0.639

0.1543

MP

ScF3

data_[Sc2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [3.6881] _cell_length_b [7.0514] _cell_length_c [3.3500] _cell_angle_alpha [90.0000] _cell_angle...

1.763

0.875

0.4277

0.42

MP

Y3SbO7

data_[Y12Sb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4937] _cell_length_b [10.6044] _cell_length_c [7.5485] _cel...

2.809

0.0

0.5327

0.0

MP

Zn(BrO6)2

data_[Zn4Br8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [9.5797] _cell_length_b [9.5797] _cell_length_c [9.5797] _cel...

0.055

0.664

0.0406

0.3549

MP

K6Tl2Sb3

data_[K48Tl16Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1317] _cell_length_b [17.3716] _cell_length_c [20.0440]...

0.253

0.0

0.1283

0.0

MP

SiTePt

data_[Si8Te8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2231] _cell_length_b [6.3212] _cell_length_c [12.6321] _c...

0.334

0.0

0.156

0.0

MP

MgSi2NiO6

data_[Mg4Si8Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7714] _cell_length_b [9.00...

4.564

0.027

0.6504

0.0335

MP

K4Ru(NO2)6

data_[K12Ru3N18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [R-3] _cell_length_a [7.5988] _cell_length_b [7.5988]...

2.364

0.074

0.4927

0.0737

MP

Nd2Si2O7

data_[Nd8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [5.4354] _cell_length_b [8.6877] _cell_length_c [13.089...

5.235

0.003

0.6847

0.0058

MP

VCrO3

data_[V4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1063] _cell_length_b [5.4969] _cell_length_c [8.8471] _cell_an...

1.681

0.009

0.4175

0.014

MP

Li4Ti5Mn4O18

data_[Li8Ti10Mn8O36] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.1097] _cell_length_b [26....

0.939

0.069

0.3036

0.0698

MP

La3Mg2MoS8

data_[La9Mg6Mo3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1284] _cell_length_b [8.12...

0.498

0.222

0.2045

0.1684

MP

CdC2S2(NO)6

data_[Cd2C4S4N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

0.574

0.958

0.2243

0.443

MP

Sr3Ca(Fe2O5)2

data_[Sr24Ca8Fe32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [11.1599] _cell_length_b [11....

0.741

0.015

0.2634

0.021

MP

Rb3YCl6

data_[Rb24Y8Cl48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26.1812] _cell_length_b [8.0220] _cell_length_c [13.0728] _...

5.016

0.0

0.6739

0.0

MP

KAlF4

data_[K1Al1F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6769] _cell_length_b [3.6769] _cell_length_c [6.2834] _cell...

6.793

0.013

0.7506

0.0188

MP

AsC3N3F8

data_[As8C24N24F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 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 [C2/c] _cell_length_a [13.2632] _cell_length_b [10.33...

4.021

0.061

0.619

0.0635

MP

VNi3(PO4)4

data_[V1Ni3P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8237] _cell_length_b [5.7975] _c...

0.015

0.088

0.0146

0.0842

MP

UFeO4

data_[U4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.9151] _cell_length_b [12.0703] _cell_length_c [5.1772] _cell...

0.75

0.032

0.2653

0.0383

MP

Ce4Se3N2

data_[Ce16Se12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9690] _cell_length_b [10.0508] _cell_length_c [6.4168] _...

0.014

0.0

0.0138

0.0

MP

CrP2O7

data_[Cr2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2] _cell_length_a [6.6161] _cell_length_b [7.9033] _cell_length_c [4.5486] _cell_an...

0.808

0.066

0.2776

0.0675

MP

NaScTl2F6

data_[Na4Sc4Tl8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7514] _cell_length_b [8.7...

4.521

0.0

0.648

0.0

MP

K2PrI5

data_[K8Pr4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6583] _cell_length_b [9.9482] _cell_length_c [9.3398] _cell...

3.111

0.0

0.5569

0.0

MP

As2S2F3

data_[As16S16F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.1582] _cell_length_b [20.2003] _cell_length_c [9.9625] _ce...

2.463

0.07

0.5021

0.0706

MP

LaSe2O9

data_[La4Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4412] _cell_length_b [9.3933] _cell_length_c [13.4356] _...

0.014

0.347

0.0138

0.2311

MP

Rb15W7N19

data_[Rb30W14N38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2422] _cell_length_b [12.9479] _cell_length_c [20.0130] _ce...

1.482

0.0

0.3912

0.0

MP

Cs4FeO4

data_[Cs16Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1598] _cell_length_b [7.0669] _cell_length_c [11.7026]...

2.0

0.0

0.4551

0.0

MP

HoAgS2

data_[Ho8Ag8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7.6331] _cell_length_b [7.6390] _cell_length_c [12.4963] _ce...

1.501

0.0

0.3938

0.0

MP

Li4Ti2Mn3Ni3O16

data_[Li8Ti4Mn6Ni6O32] 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 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...

0.021

0.046

0.019

0.0509

MP

Cu2H2Se2O7

data_[Cu8H8Se8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5512] _cell_length_b [7.63...

0.312

0.011

0.1488

0.0164

MP

Ba2SbAu

data_[Ba8Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3252] _cell_length_b [8.3252] _cell_length_c [8.3252] _c...

0.596

0.025

0.2298

0.0315

MP

MoP4O13

data_[Mo2P8O26] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1302] _cell_length_b [7.9721] _cell_length_c [13.8595] _cell_...

1.188

0.107

0.3471

0.0978

MP

BP(PbO2)4

data_[B4P4Pb16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3428] _cell_length_b [7.12...

3.0

0.0

0.5482

0.0

MP

BTe3(OF5)3

data_[B2Te6O6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.3961] _cell_length_b [9.3961...

3.79

0.0

0.6045

0.0

MP

Li2Mn2(PO4)3

data_[Li8Mn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5401] _cell_length_b [8.5942]...

0.327

0.024

0.1537

0.0305

MP

CuAs2Pb6Cl7O6

data_[Cu3As6Pb18Cl21O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length...

2.312

0.014

0.4877

0.0199

MP

Cu2SiPbS4

data_[Cu6Si3Pb3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.0801] _cell_length_b [6....

1.343

0.01

0.3712

0.0152

MP

PrGaGe2O7

data_[Pr4Ga4Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3962] _cell_length_b [6....

3.22

0.0

0.5651

0.0

MP

KTlO2

data_[K3Tl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5061] _cell_length_b [3.5061] _cell_length_c [18.5452] _cell_...

0.882

0.0

0.2926

0.0

MP

Ba8In8O19

data_[Ba16In16O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7422] _cell_length_b [16.8200] _cell_length_c [8.6268] _ce...

1.455

0.017

0.3874

0.0232

MP

RbCaI3

data_[Rb2Ca2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7866] _cell_length_b [8.7783] _cell_length_c [6.2077] _cell_a...

3.433

0.046

0.5805

0.0509

MP

Cs5Tc6S8Br7

data_[Cs30Tc36S48Br42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.3001] _cell_length_b [...

1.76

0.0

0.4273

0.0

MP

Cs2KMnF6

data_[Cs4K2Mn2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4221] _cell_length_b [6.42...

1.744

0.0

0.4253

0.0

MP

Li2Fe4O7

data_[Li2Fe4O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.2251] _cell_length_b [5.2251] _cell_length_c [6.6432] _cel...

1.32

0.22

0.3677

0.1673

MP

MoO3

data_[Mo4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4254] _cell_length_b [3.7610] _cell_length_c [3.9693] _cell_angle_alpha [90.0000] _cell_a...

1.949

0.028

0.4495

0.0345

MP

UTlF5

data_[U8Tl8F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3188] _cell_length_b [13.9973] _cell_length_c [8.4287] _ce...

0.266

0.0

0.1329

0.0

MP

NiAs2S6(NF3)6

data_[Ni2As4S12N12F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 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 [P2_1/c] _cell_length...

2.435

0.209

0.4995

0.1611

MP

LuHO2

data_[Lu2H2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.2466] _cell_length_b [3.5666] _cell_length_c [5.8203] _cell_a...

4.091

0.009

0.6233

0.014

MP

Ta2H15N6Cl7

data_[Ta8H60N24Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1872] _cell_length_b [20....

2.223

0.091

0.4788

0.0864

MP

Mn(ReO4)2

data_[Mn1Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.9434] _cell_length_b [5.9434] _cell_length_c [6.7738] _cell_...

3.141

0.0

0.5592

0.0

MP

NaN3

data_[Na3N9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7914] _cell_length_b [3.7914] _cell_length_c [14.9412] _cell_angle_alpha [90.0000] _cell_ang...

4.275

0.003

0.6341

0.0058