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	Ca5Ho3Ti5Mn3O24	data_[Ca5Ho3Ti5Mn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 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 [P1] _cell_length_a...	0.577	0.023	0.2251	0.0295
MP	Ba3Nb2ZnO9	data_[Ba3Nb2Zn1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8714] _cell_length_b [5.87...	2.729	0.0	0.5259	0.0
MP	Eu2SiS4	data_[Eu4Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5531] _cell_length_b [6.6082] _cell_length_c [8.1248] _ce...	0.289	0.0	0.141	0.0
MP	NaSr9Fe5(MoO6)5	data_[Na2Sr18Fe10Mo10O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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] _cell_lengt...	0.612	0.02	0.2337	0.0264
MP	TlCl	data_[Tl1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9008] _cell_length_b [3.9008] _cell_length_c [3.9008] _cell_angle_alpha [90.0000] _cell_...	2.173	0.001	0.4736	0.0024
MP	Cs3B3Se10	data_[Cs6B6Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.8801] _cell_length_b [8.7725] _cell_length_c [15.5956] _cel...	1.794	0.0	0.4314	0.0
MP	Y3Ga(FeO3)4	data_[Y24Ga8Fe32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [12.5158] _cell_length_b [12...	2.151	0.009	0.4714	0.014
MP	H3CSN2	data_[H48C16S16N32] 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 [C2/c] _cell_length_a [25.0809] _cell_length_b [4.4932...	3.116	0.258	0.5573	0.1876
MP	Li2Ta4O11	data_[Li12Ta24O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.2706] _cell_length_b [6.2706] _cell_length_c [36.9925] _...	3.474	0.032	0.5834	0.0383
MP	BaCl2O11	data_[Ba2Cl4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.5766] _cell_length_b [14.9253] _cell_length_c [6.6743] _ce...	0.843	0.501	0.2848	0.2961
MP	Rb4TiO4	data_[Rb16Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.2411] _cell_length_b [6.9177] _cell_length_c [11.1288]...	3.034	0.0	0.5509	0.0
MP	Li2Fe(Si2O5)3	data_[Li2Fe1Si6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8613] _cell_length_b [7.302...	0.285	0.099	0.1396	0.0922
MP	ZnSeO5	data_[Zn4Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [5.2196] _cell_length_b [9.5045] _cell_length_c [9.8472] _c...	1.768	0.327	0.4283	0.2218
MP	CdH5Br3N2	data_[Cd4H20Br12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 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_a [3.9656] _cell_length_b [18....	2.832	0.099	0.5346	0.0922
MP	CuS2(NO7)2	data_[Cu2S4N4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [6.8233] _cell_length_b [11.227...	0.045	0.502	0.0347	0.2965
MP	CaZrO3	data_[Ca4Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8332] _cell_length_b [8.1069] _cell_length_c [5.6384] _cel...	3.826	0.0	0.6069	0.0
MP	LiCr(FeO2)4	data_[Li2Cr2Fe8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2794] _cell_length_b [6.0...	0.012	0.071	0.0122	0.0714
MP	TlFeC3NO4	data_[Tl4Fe4C12N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 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_13] _cell_length_a...	2.653	0.688	0.5193	0.3628
MP	Er2TlCu3S5	data_[Er8Tl4Cu12S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9094] _cell_length_b [13....	1.429	0.0	0.3837	0.0
MP	Li2FePHO5	data_[Li4Fe2P2H2O10] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...	3.786	0.047	0.6043	0.0518
MP	ZnP2H15C4NO8	data_[Zn4P8H60C16N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...	4.748	0.066	0.6602	0.0675
MP	Rb4Te(MoO4)6	data_[Rb16Te4Mo24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.8775] _cell_length_b [7...	0.101	0.177	0.0649	0.1426
MP	KBePO4	data_[K4Be4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [Pna2_1] _cell_length_a [8.4568] _cell_length_b [8.6250...	5.263	0.0	0.686	0.0
MP	Ta2NbRe	data_[Ta4Nb2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3962] _cell_length_b [11.0637] _cell_length_c [15.6615] _...	0.232	5.061	0.1205	0.9753
MP	Fe2P2H4O9	data_[Fe8P8H16O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5339] _cell_length_b [14.36...	3.901	0.001	0.6116	0.0024
MP	Na4Ca2SiP4	data_[Na16Ca8Si4P16] 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 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.2095] _cell_length_b [15.82...	1.009	0.0	0.3165	0.0
MP	KSmH4(N2O7)2	data_[K4Sm4H16N16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 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 [Pna2_1] _cell_length_a...	3.325	0.0	0.5728	0.0
MP	La3Sb4Au3	data_[La12Sb16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.2497] _cell_length_b [10.2497] _cell_length_c [10.24...	0.575	0.0	0.2246	0.0
MP	NaHoGeO4	data_[Na4Ho4Ge4O16] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4800] _cell_length_b [6.4...	3.614	0.0	0.593	0.0
MP	Li2Mn2V3O12	data_[Li8Mn8V12O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.7737] _cell_length_b [9.12...	0.057	0.032	0.0417	0.0383
MP	NbI4	data_[Nb8I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.8245] _cell_length_b [14.0982] _cell_length_c [14.8974] _cell_angle_alpha [90.0000] _cel...	0.478	0.0	0.199	0.0
MP	Ba9(AuO6)2	data_[Ba36Au8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2392] _cell_length_b [17.4955] _cell_length_c [14.4046] _...	1.854	0.0	0.4385	0.0
MP	Dy2S3	data_[Dy32S48] 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 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3237] _cell_length_b [8.3237] _cell_length_c [24.9003] _cell_angle_alpha [90.0000] _cell...	1.909	0.032	0.4449	0.0383
MP	AgSb(SeF3)2	data_[Ag12Sb12Se24F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.4975] _cell_length_b [...	1.175	0.001	0.345	0.0024
MP	Cs5As5Se9	data_[Cs20As20Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2098] _cell_length_b [27.5157] _cell_length_c [12.7917...	1.285	0.0	0.3624	0.0
MP	Ba8Mn8O23	data_[Ba16Mn16O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.4151] _cell_length_b [5.7656] _cell_length_c [10.0618] ...	1.039	0.007	0.3219	0.0115
MP	Ti(AlCl4)2	data_[Ti4Al8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.8776] _cell_length_b [8.0524] _cell_length_c [11.8605] ...	0.32	0.034	0.1514	0.0402
MP	MgSiO3	data_[Mg32Si32O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.6416] _cell_length_b [11.6416] _cell_length_c [11.542...	4.953	0.089	0.6708	0.0849
MP	Cs3TmO3	data_[Cs12Tm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9642] _cell_length_b [12.8974] _cell_length_c [7.6307] _c...	2.267	0.01	0.4832	0.0152
MP	Li2MnFe(BO3)2	data_[Li2Mn1Fe1B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5...	3.29	0.006	0.5703	0.0101
MP	NaBH4	data_[Na2B2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.6627] _cell_length_b [4.3979] _cell_length_c [7.6310] _cell_ang...	5.454	0.03	0.695	0.0364
MP	CrCl3	data_[Cr4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0609] _cell_length_b [10.4959] _cell_length_c [6.5808] _cell_angle_alpha [90.0000] _cell...	0.147	0.001	0.0861	0.0024
MP	K2LiTlBr6	data_[K8Li4Tl4Br24] 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 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0078] _cell_length_b [11...	0.559	0.069	0.2205	0.0698
MP	K2NaMnF6	data_[K4Na2Mn2F12] 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 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 [5.8798] _cell_length_b [5.87...	1.531	0.0	0.3979	0.0
MP	Li2Cr3O6	data_[Li8Cr12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.8433] _cell_length_b [5.1065] _cell_length_c [10.3511] _cel...	0.572	0.073	0.2238	0.0729
MP	GaPNO5	data_[Ga2P2N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7325] _cell_length_b [6.4050...	0.949	0.379	0.3055	0.2456
MP	RbZnPO4	data_[Rb4Zn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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_1] _cell_length_a [9.0030] _cell_length_b [5.4986...	3.715	0.0	0.5997	0.0
MP	Li2Fe2SbO6	data_[Li8Fe8Sb4O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1423] _cell_length_b [5.35...	0.014	0.102	0.0138	0.0943
MP	Co2H34N12Cl3O10	data_[Co4H68N24Cl6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a...	0.309	0.245	0.1478	0.1808
MP	K2AlInF6	data_[K8Al4In4F24] 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 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8782] _cell_length_b [8.878...	3.875	0.057	0.61	0.0602
MP	Cs2KTlF6	data_[Cs8K4Tl4F24] 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 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 [9.5671] _cell_length_b [9.567...	3.605	0.0	0.5924	0.0
MP	CeSe2	data_[Ce4Se8] 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 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.3433] _cell_length_b [7.3925] _cell_length_c [15.3381] _cell_angle_alpha [90.0000] _cell_...	0.249	0.641	0.1268	0.3471
MP	Li2V4CrCuO12	data_[Li4V8Cr2Cu2O24] 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 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [...	0.648	0.076	0.2423	0.0752
MP	H12PtN6(ClO3)2	data_[H12Pt1N6Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 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 [6...	2.197	0.26	0.4761	0.1886
MP	Li19(CoO4)4	data_[Li19Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1837] _cell_length_b [6.7253] _cell_length_c [7.8692] _cell...	0.304	0.084	0.1461	0.0813
MP	CaBe2(PO4)2	data_[Ca4Be8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [7.8715] _cell_length_b [8.87...	6.01	0.0	0.7195	0.0
MP	Sc19(RuBr7)4	data_[Sc57Ru12Br84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [15.7898] _cell_length_b [15.7898] _cell_length_c [19.7007...	0.021	0.0	0.019	0.0
MP	LiVP2H5O9	data_[Li4V4P8H20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a ...	2.542	0.049	0.5094	0.0535
MP	Ta2MnO6	data_[Ta8Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.1459] _cell_length_b [5.8190] _cell_length_c [10.8591] _ce...	2.071	0.023	0.4629	0.0295
MP	InPF3	data_[In3P3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.1652] _cell_length_b [6.1652] _cell_length_c [11.2888] _cell_an...	1.225	0.64	0.3531	0.3468
MP	Cs2U2Mo3O16	data_[Cs8U8Mo12O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [10.3478] _cell_length_b [10...	2.457	0.003	0.5016	0.0058
MP	ZnSn3F6	data_[Zn1Sn3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.8868] _cell_length_b [12.2827] _cell_length_c [19.3474] _ce...	1.167	0.899	0.3437	0.4268
MP	KSmSe2	data_[K3Sm3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3079] _cell_length_b [4.3079] _cell_length_c [23.0192] _cel...	1.891	0.0	0.4428	0.0
MP	AlGaO3	data_[Al8Ga8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [4.9951] _cell_length_b [8.6250] _cell_length_c [9.1598] _c...	3.426	0.029	0.58	0.0354
MP	K2SrCl4	data_[K8Sr4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.0759] _cell_length_b [13.1546] _cell_length_c [8.1754] _cell...	5.235	0.027	0.6847	0.0335
MP	YSeF	data_[Y4Se4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7197] _cell_length_b [5.7393] _cell_length_c [5.8080] _cell_a...	1.579	0.103	0.4043	0.095
MP	Li2FeSiO4	data_[Li4Fe2Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.4683] _cell_length_b [4.46...	3.236	0.015	0.5663	0.021
MP	Tl2Pb2O7	data_[Tl16Pb16O56] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.8741] _cell_length_b [10.8741] _cell_length_c [10.8741...	0.038	0.072	0.0304	0.0722
MP	LiTiV2O6	data_[Li1Ti1V2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9793] _cell_length_b [6.0003] _...	1.062	0.082	0.3259	0.0798
MP	LaH13C3S3O11	data_[La2H26C6S6O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 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 [P-1] _cell_length_a [5....	4.321	0.156	0.6368	0.1299
MP	NaCo2O3	data_[Na2Co4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.8873] _cell_length_b [5.1760] _cell_length_c [5.9708] _cell...	0.911	0.068	0.2982	0.069
MP	InP2H9(NO4)2	data_[In4P8H36N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [Cc] _cell_length_a [9.3...	3.715	0.009	0.5997	0.014
MP	LiCoPO4	data_[Li18Co18P18O72] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [14.9658] _cell_length_b [14...	2.903	0.074	0.5404	0.0737
MP	ZnC2S2(OF)2	data_[Zn1C2S2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.45...	1.336	1.216	0.3701	0.5072
MP	Li4Fe3Ni2Sb3O16	data_[Li8Fe6Ni4Sb6O32] 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 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...	0.43	0.075	0.1855	0.0745
MP	Ca2SiSe4	data_[Ca8Si4Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4494] _cell_length_b [8.5832] _cell_length_c [6.5968] _...	2.402	0.007	0.4964	0.0115
MP	Li2TiMn2O6	data_[Li12Ti6Mn12O36] 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 [P2_1/c] _cell_length_a [9.0802] _cell_length_b [...	1.111	0.087	0.3344	0.0835
MP	Ba5(In2Sb3)2	data_[Ba20In16Sb24] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [14.6995] _cell_length_b [18.6066] _cell_length_c [8.4325...	0.451	0.0	0.1915	0.0
MP	CeSe2	data_[Ce12Se24] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.4570] _cell_length_b [7.9043] _cell_length_c [7.4882] _cell_angle_alpha [90.0000] _cel...	0.556	0.137	0.2197	0.1179
MP	ZrHgH10C6O17	data_[Zr4Hg4H40C24O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...	3.213	0.078	0.5646	0.0768
MP	Sr2MnNbO6	data_[Sr4Mn2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8494] _cell_length_b [7.94...	1.202	0.0	0.3494	0.0
MP	YHSO5	data_[Y8H8S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0503] _cell_length_b [11.1269]...	5.527	0.003	0.6983	0.0058
MP	CaMn2O4	data_[Ca8Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.9264] _cell_length_b [5.6564] _cell_length_c [11.7453] _ce...	1.666	0.077	0.4156	0.076
MP	Mo8N6O31	data_[Mo16N12O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [9.9592] _cell_length_b [11.9888] _cell_length_c [15.7144] ...	0.173	1.109	0.0972	0.4818
MP	LiNd(PO3)4	data_[Li4Nd4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6966] _cell_length_b [7.17...	5.979	0.0	0.7182	0.0
MP	Pr3Sb4Au3	data_[Pr12Sb16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.1578] _cell_length_b [10.1578] _cell_length_c [10.15...	0.506	0.0	0.2067	0.0
MP	Li6V5SbO12	data_[Li12V10Sb2O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4497] _cell_length_b [9.07...	0.835	0.085	0.2832	0.082
MP	K4PH5Se3O16	data_[K8P2H10Se6O32] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7....	3.794	0.0	0.6048	0.0
MP	CoH4(BrO)2	data_[Co2H8Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9729] _cell_length_b [8.7476]...	0.666	0.084	0.2465	0.0813
MP	Li2TiV3O8	data_[Li4Ti2V6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4256] _cell_length_b [5.933...	0.836	0.069	0.2834	0.0698
MP	NdPO4	data_[Nd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [6.4537] _cell_length_b [7.0425] _cell_length_c [8.2012] _cel...	5.679	0.0	0.7052	0.0
MP	Li2CrP4(H2O3)6	data_[Li4Cr2P8H24O36] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_...	2.422	0.035	0.4983	0.0411
MP	TiF2	data_[Ti4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1931] _cell_length_b [5.1931] _cell_length_c [5.1931] _cell_angle_alpha [90.0000] _cell_an...	0.436	0.248	0.1872	0.1824
MP	Ba2GeO4	data_[Ba16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [9.2526] _cell_length_b [11.1597] _cell_length_c [11.1185]...	3.49	0.027	0.5845	0.0335
MP	Cr2H2Pb4ClO10F	data_[Cr4H4Pb8Cl2O20F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	2.067	0.0	0.4625	0.0
MP	TbBiTe3	data_[Tb3Bi3Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4153] _cell_length_b [4.4153] _cell_length_c [31.6304] _ce...	1.038	0.027	0.3217	0.0335
MP	TiNCl	data_[Ti2N2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2754] _cell_length_b [3.9667] _cell_length_c [8.4025] _cell...	0.564	0.0	0.2218	0.0
MP	LiB6C	data_[Li4B24C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7046] _cell_length_b [9.0149] _cell_length_c [5.6516] _cell_...	1.392	0.0	0.3784	0.0
MP	Li3CrP2HO8	data_[Li3Cr1P2H1O8] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....	2.818	0.047	0.5334	0.0518
MP	Li7V(O2F)2	data_[Li14V2O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4200] _cell_length_b [5.9519] _c...	1.001	0.094	0.3151	0.0886

MP

Ca5Ho3Ti5Mn3O24

data_[Ca5Ho3Ti5Mn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 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 [P1] _cell_length_a...

0.577

0.023

0.2251

0.0295

MP

Ba3Nb2ZnO9

data_[Ba3Nb2Zn1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8714] _cell_length_b [5.87...

2.729

0.0

0.5259

0.0

MP

Eu2SiS4

data_[Eu4Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5531] _cell_length_b [6.6082] _cell_length_c [8.1248] _ce...

0.289

0.0

0.141

0.0

MP

NaSr9Fe5(MoO6)5

data_[Na2Sr18Fe10Mo10O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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] _cell_lengt...

0.612

0.02

0.2337

0.0264

MP

TlCl

data_[Tl1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9008] _cell_length_b [3.9008] _cell_length_c [3.9008] _cell_angle_alpha [90.0000] _cell_...

2.173

0.001

0.4736

0.0024

MP

Cs3B3Se10

data_[Cs6B6Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.8801] _cell_length_b [8.7725] _cell_length_c [15.5956] _cel...

1.794

0.0

0.4314

0.0

MP

Y3Ga(FeO3)4

data_[Y24Ga8Fe32O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [12.5158] _cell_length_b [12...

2.151

0.009

0.4714

0.014

MP

H3CSN2

data_[H48C16S16N32] 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 [C2/c] _cell_length_a [25.0809] _cell_length_b [4.4932...

3.116

0.258

0.5573

0.1876

MP

Li2Ta4O11

data_[Li12Ta24O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.2706] _cell_length_b [6.2706] _cell_length_c [36.9925] _...

3.474

0.032

0.5834

0.0383

MP

BaCl2O11

data_[Ba2Cl4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.5766] _cell_length_b [14.9253] _cell_length_c [6.6743] _ce...

0.843

0.501

0.2848

0.2961

MP

Rb4TiO4

data_[Rb16Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.2411] _cell_length_b [6.9177] _cell_length_c [11.1288]...

3.034

0.0

0.5509

0.0

MP

Li2Fe(Si2O5)3

data_[Li2Fe1Si6O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8613] _cell_length_b [7.302...

0.285

0.099

0.1396

0.0922

MP

ZnSeO5

data_[Zn4Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [5.2196] _cell_length_b [9.5045] _cell_length_c [9.8472] _c...

1.768

0.327

0.4283

0.2218

MP

CdH5Br3N2

data_[Cd4H20Br12N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 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_a [3.9656] _cell_length_b [18....

2.832

0.099

0.5346

0.0922

MP

CuS2(NO7)2

data_[Cu2S4N4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [6.8233] _cell_length_b [11.227...

0.045

0.502

0.0347

0.2965

MP

CaZrO3

data_[Ca4Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8332] _cell_length_b [8.1069] _cell_length_c [5.6384] _cel...

3.826

0.0

0.6069

0.0

MP

LiCr(FeO2)4

data_[Li2Cr2Fe8O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2794] _cell_length_b [6.0...

0.012

0.071

0.0122

0.0714

MP

TlFeC3NO4

data_[Tl4Fe4C12N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 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_13] _cell_length_a...

2.653

0.688

0.5193

0.3628

MP

Er2TlCu3S5

data_[Er8Tl4Cu12S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9094] _cell_length_b [13....

1.429

0.0

0.3837

0.0

MP

Li2FePHO5

data_[Li4Fe2P2H2O10] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5...

3.786

0.047

0.6043

0.0518

MP

ZnP2H15C4NO8

data_[Zn4P8H60C16N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_na...

4.748

0.066

0.6602

0.0675

MP

Rb4Te(MoO4)6

data_[Rb16Te4Mo24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.8775] _cell_length_b [7...

0.101

0.177

0.0649

0.1426

MP

KBePO4

data_[K4Be4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [Pna2_1] _cell_length_a [8.4568] _cell_length_b [8.6250...

5.263

0.0

0.686

0.0

MP

Ta2NbRe

data_[Ta4Nb2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3962] _cell_length_b [11.0637] _cell_length_c [15.6615] _...

0.232

5.061

0.1205

0.9753

MP

Fe2P2H4O9

data_[Fe8P8H16O36] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5339] _cell_length_b [14.36...

3.901

0.001

0.6116

0.0024

MP

Na4Ca2SiP4

data_[Na16Ca8Si4P16] 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 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.2095] _cell_length_b [15.82...

1.009

0.0

0.3165

0.0

MP

KSmH4(N2O7)2

data_[K4Sm4H16N16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 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 [Pna2_1] _cell_length_a...

3.325

0.0

0.5728

0.0

MP

La3Sb4Au3

data_[La12Sb16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.2497] _cell_length_b [10.2497] _cell_length_c [10.24...

0.575

0.0

0.2246

0.0

MP

NaHoGeO4

data_[Na4Ho4Ge4O16] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4800] _cell_length_b [6.4...

3.614

0.0

0.593

0.0

MP

Li2Mn2V3O12

data_[Li8Mn8V12O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.7737] _cell_length_b [9.12...

0.057

0.032

0.0417

0.0383

MP

NbI4

data_[Nb8I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.8245] _cell_length_b [14.0982] _cell_length_c [14.8974] _cell_angle_alpha [90.0000] _cel...

0.478

0.0

0.199

0.0

MP

Ba9(AuO6)2

data_[Ba36Au8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2392] _cell_length_b [17.4955] _cell_length_c [14.4046] _...

1.854

0.0

0.4385

0.0

MP

Dy2S3

data_[Dy32S48] 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 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3237] _cell_length_b [8.3237] _cell_length_c [24.9003] _cell_angle_alpha [90.0000] _cell...

1.909

0.032

0.4449

0.0383

MP

AgSb(SeF3)2

data_[Ag12Sb12Se24F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.4975] _cell_length_b [...

1.175

0.001

0.345

0.0024

MP

Cs5As5Se9

data_[Cs20As20Se36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2098] _cell_length_b [27.5157] _cell_length_c [12.7917...

1.285

0.0

0.3624

0.0

MP

Ba8Mn8O23

data_[Ba16Mn16O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.4151] _cell_length_b [5.7656] _cell_length_c [10.0618] ...

1.039

0.007

0.3219

0.0115

MP

Ti(AlCl4)2

data_[Ti4Al8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.8776] _cell_length_b [8.0524] _cell_length_c [11.8605] ...

0.32

0.034

0.1514

0.0402

MP

MgSiO3

data_[Mg32Si32O96] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.6416] _cell_length_b [11.6416] _cell_length_c [11.542...

4.953

0.089

0.6708

0.0849

MP

Cs3TmO3

data_[Cs12Tm4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9642] _cell_length_b [12.8974] _cell_length_c [7.6307] _c...

2.267

0.01

0.4832

0.0152

MP

Li2MnFe(BO3)2

data_[Li2Mn1Fe1B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5...

3.29

0.006

0.5703

0.0101

MP

NaBH4

data_[Na2B2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.6627] _cell_length_b [4.3979] _cell_length_c [7.6310] _cell_ang...

5.454

0.03

0.695

0.0364

MP

CrCl3

data_[Cr4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0609] _cell_length_b [10.4959] _cell_length_c [6.5808] _cell_angle_alpha [90.0000] _cell...

0.147

0.001

0.0861

0.0024

MP

K2LiTlBr6

data_[K8Li4Tl4Br24] 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 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0078] _cell_length_b [11...

0.559

0.069

0.2205

0.0698

MP

K2NaMnF6

data_[K4Na2Mn2F12] 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 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 [5.8798] _cell_length_b [5.87...

1.531

0.0

0.3979

0.0

MP

Li2Cr3O6

data_[Li8Cr12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.8433] _cell_length_b [5.1065] _cell_length_c [10.3511] _cel...

0.572

0.073

0.2238

0.0729

MP

GaPNO5

data_[Ga2P2N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7325] _cell_length_b [6.4050...

0.949

0.379

0.3055

0.2456

MP

RbZnPO4

data_[Rb4Zn4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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_1] _cell_length_a [9.0030] _cell_length_b [5.4986...

3.715

0.0

0.5997

0.0

MP

Li2Fe2SbO6

data_[Li8Fe8Sb4O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1423] _cell_length_b [5.35...

0.014

0.102

0.0138

0.0943

MP

Co2H34N12Cl3O10

data_[Co4H68N24Cl6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a...

0.309

0.245

0.1478

0.1808

MP

K2AlInF6

data_[K8Al4In4F24] 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 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8782] _cell_length_b [8.878...

3.875

0.057

0.61

0.0602

MP

Cs2KTlF6

data_[Cs8K4Tl4F24] 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 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 [9.5671] _cell_length_b [9.567...

3.605

0.0

0.5924

0.0

MP

CeSe2

data_[Ce4Se8] 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 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.3433] _cell_length_b [7.3925] _cell_length_c [15.3381] _cell_angle_alpha [90.0000] _cell_...

0.249

0.641

0.1268

0.3471

MP

Li2V4CrCuO12

data_[Li4V8Cr2Cu2O24] 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 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [...

0.648

0.076

0.2423

0.0752

MP

H12PtN6(ClO3)2

data_[H12Pt1N6Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 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 [6...

2.197

0.26

0.4761

0.1886

MP

Li19(CoO4)4

data_[Li19Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1837] _cell_length_b [6.7253] _cell_length_c [7.8692] _cell...

0.304

0.084

0.1461

0.0813

MP

CaBe2(PO4)2

data_[Ca4Be8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [7.8715] _cell_length_b [8.87...

6.01

0.0

0.7195

0.0

MP

Sc19(RuBr7)4

data_[Sc57Ru12Br84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [15.7898] _cell_length_b [15.7898] _cell_length_c [19.7007...

0.021

0.0

0.019

0.0

MP

LiVP2H5O9

data_[Li4V4P8H20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a ...

2.542

0.049

0.5094

0.0535

MP

Ta2MnO6

data_[Ta8Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.1459] _cell_length_b [5.8190] _cell_length_c [10.8591] _ce...

2.071

0.023

0.4629

0.0295

MP

InPF3

data_[In3P3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.1652] _cell_length_b [6.1652] _cell_length_c [11.2888] _cell_an...

1.225

0.64

0.3531

0.3468

MP

Cs2U2Mo3O16

data_[Cs8U8Mo12O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [10.3478] _cell_length_b [10...

2.457

0.003

0.5016

0.0058

MP

ZnSn3F6

data_[Zn1Sn3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.8868] _cell_length_b [12.2827] _cell_length_c [19.3474] _ce...

1.167

0.899

0.3437

0.4268

MP

KSmSe2

data_[K3Sm3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3079] _cell_length_b [4.3079] _cell_length_c [23.0192] _cel...

1.891

0.0

0.4428

0.0

MP

AlGaO3

data_[Al8Ga8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [4.9951] _cell_length_b [8.6250] _cell_length_c [9.1598] _c...

3.426

0.029

0.58

0.0354

MP

K2SrCl4

data_[K8Sr4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.0759] _cell_length_b [13.1546] _cell_length_c [8.1754] _cell...

5.235

0.027

0.6847

0.0335

MP

YSeF

data_[Y4Se4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7197] _cell_length_b [5.7393] _cell_length_c [5.8080] _cell_a...

1.579

0.103

0.4043

0.095

MP

Li2FeSiO4

data_[Li4Fe2Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.4683] _cell_length_b [4.46...

3.236

0.015

0.5663

0.021

MP

Tl2Pb2O7

data_[Tl16Pb16O56] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.8741] _cell_length_b [10.8741] _cell_length_c [10.8741...

0.038

0.072

0.0304

0.0722

MP

LiTiV2O6

data_[Li1Ti1V2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.9793] _cell_length_b [6.0003] _...

1.062

0.082

0.3259

0.0798

MP

LaH13C3S3O11

data_[La2H26C6S6O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 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 [P-1] _cell_length_a [5....

4.321

0.156

0.6368

0.1299

MP

NaCo2O3

data_[Na2Co4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.8873] _cell_length_b [5.1760] _cell_length_c [5.9708] _cell...

0.911

0.068

0.2982

0.069

MP

InP2H9(NO4)2

data_[In4P8H36N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 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 [Cc] _cell_length_a [9.3...

3.715

0.009

0.5997

0.014

MP

LiCoPO4

data_[Li18Co18P18O72] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [14.9658] _cell_length_b [14...

2.903

0.074

0.5404

0.0737

MP

ZnC2S2(OF)2

data_[Zn1C2S2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.45...

1.336

1.216

0.3701

0.5072

MP

Li4Fe3Ni2Sb3O16

data_[Li8Fe6Ni4Sb6O32] 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 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a...

0.43

0.075

0.1855

0.0745

MP

Ca2SiSe4

data_[Ca8Si4Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4494] _cell_length_b [8.5832] _cell_length_c [6.5968] _...

2.402

0.007

0.4964

0.0115

MP

Li2TiMn2O6

data_[Li12Ti6Mn12O36] 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 [P2_1/c] _cell_length_a [9.0802] _cell_length_b [...

1.111

0.087

0.3344

0.0835

MP

Ba5(In2Sb3)2

data_[Ba20In16Sb24] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [14.6995] _cell_length_b [18.6066] _cell_length_c [8.4325...

0.451

0.0

0.1915

0.0

MP

CeSe2

data_[Ce12Se24] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.4570] _cell_length_b [7.9043] _cell_length_c [7.4882] _cell_angle_alpha [90.0000] _cel...

0.556

0.137

0.2197

0.1179

MP

ZrHgH10C6O17

data_[Zr4Hg4H40C24O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length...

3.213

0.078

0.5646

0.0768

MP

Sr2MnNbO6

data_[Sr4Mn2Nb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8494] _cell_length_b [7.94...

1.202

0.0

0.3494

0.0

MP

YHSO5

data_[Y8H8S8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0503] _cell_length_b [11.1269]...

5.527

0.003

0.6983

0.0058

MP

CaMn2O4

data_[Ca8Mn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.9264] _cell_length_b [5.6564] _cell_length_c [11.7453] _ce...

1.666

0.077

0.4156

0.076

MP

Mo8N6O31

data_[Mo16N12O62] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [9.9592] _cell_length_b [11.9888] _cell_length_c [15.7144] ...

0.173

1.109

0.0972

0.4818

MP

LiNd(PO3)4

data_[Li4Nd4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6966] _cell_length_b [7.17...

5.979

0.0

0.7182

0.0

MP

Pr3Sb4Au3

data_[Pr12Sb16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.1578] _cell_length_b [10.1578] _cell_length_c [10.15...

0.506

0.0

0.2067

0.0

MP

Li6V5SbO12

data_[Li12V10Sb2O24] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4497] _cell_length_b [9.07...

0.835

0.085

0.2832

0.082

MP

K4PH5Se3O16

data_[K8P2H10Se6O32] 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 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7....

3.794

0.0

0.6048

0.0

MP

CoH4(BrO)2

data_[Co2H8Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9729] _cell_length_b [8.7476]...

0.666

0.084

0.2465

0.0813

MP

Li2TiV3O8

data_[Li4Ti2V6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4256] _cell_length_b [5.933...

0.836

0.069

0.2834

0.0698

MP

NdPO4

data_[Nd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [6.4537] _cell_length_b [7.0425] _cell_length_c [8.2012] _cel...

5.679

0.0

0.7052

0.0

MP

Li2CrP4(H2O3)6

data_[Li4Cr2P8H24O36] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_...

2.422

0.035

0.4983

0.0411

MP

TiF2

data_[Ti4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1931] _cell_length_b [5.1931] _cell_length_c [5.1931] _cell_angle_alpha [90.0000] _cell_an...

0.436

0.248

0.1872

0.1824

MP

Ba2GeO4

data_[Ba16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [9.2526] _cell_length_b [11.1597] _cell_length_c [11.1185]...

3.49

0.027

0.5845

0.0335

MP

Cr2H2Pb4ClO10F

data_[Cr4H4Pb8Cl2O20F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

2.067

0.0

0.4625

0.0

MP

TbBiTe3

data_[Tb3Bi3Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4153] _cell_length_b [4.4153] _cell_length_c [31.6304] _ce...

1.038

0.027

0.3217

0.0335

MP

TiNCl

data_[Ti2N2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2754] _cell_length_b [3.9667] _cell_length_c [8.4025] _cell...

0.564

0.0

0.2218

0.0

MP

LiB6C

data_[Li4B24C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7046] _cell_length_b [9.0149] _cell_length_c [5.6516] _cell_...

1.392

0.0

0.3784

0.0

MP

Li3CrP2HO8

data_[Li3Cr1P2H1O8] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5....

2.818

0.047

0.5334

0.0518

MP

Li7V(O2F)2

data_[Li14V2O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4200] _cell_length_b [5.9519] _c...

1.001

0.094

0.3151

0.0886