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	Ca2AlVO5	data_[Ca8Al4V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.4401] _cell_length_b [5.696...	1.61	0.0	0.4084	0.0
MP	La3AgSnS7	data_[La6Ag2Sn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.4768] _cell_length_b [10....	1.952	0.0	0.4498	0.0
MP	Cs6U2(Cu4S5)3	data_[Cs48U16Cu96S120] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.2072] _cell_length_b [...	0.498	0.0	0.2045	0.0
MP	Mn2SnC9BrO9	data_[Mn8Sn4C36Br4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...	2.214	0.618	0.4778	0.3392
MP	CaMg14CoO16	data_[Ca1Mg14Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3200] _cell_length_b [8.5...	1.061	0.037	0.3257	0.0429
MP	Ti3V2Ni(PO4)6	data_[Ti9V6Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R3] _cell_length_a [8...	0.977	0.022	0.3107	0.0285
MP	Li2MnCo(PO4)2	data_[Li4Mn2Co2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...	2.496	0.021	0.5052	0.0275
MP	Sr4SiN4	data_[Sr16Si4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.9930] _cell_length_b [11.9239] _cell_length_c [9.9126] _c...	0.525	0.12	0.2117	0.1067
MP	SbO2F	data_[Sb4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2883] _cell_length_b [4.9889] _cell_length_c [5.3164] _cell_a...	1.438	0.018	0.385	0.0243
MP	SmBO3	data_[Sm4B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3173] _cell_length_b [6.5248] _cell_length_c [6.5321] _cell_a...	5.271	0.0	0.6864	0.0
MP	TiGa2O5	data_[Ti4Ga8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6610] _cell_length_b [9.9349] _cell_length_c [10.0888] _ce...	2.783	0.041	0.5305	0.0465
MP	YBeNF6	data_[Y2Be2N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6081] _cell_length_b [5.9294...	0.215	0.583	0.114	0.3268
MP	Y2WO6	data_[Y8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2946] _cell_length_b [9.1760] _cell_length_c [10.0253] _...	3.356	0.015	0.575	0.021
MP	Li2Sn(BO3)2	data_[Li8Sn4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.1545] _cell_length_b [6.5075] ...	2.385	0.113	0.4947	0.1019
MP	Li3V2P5O18	data_[Li6V4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4395] _cell_length_b [9.3316] ...	1.103	0.076	0.333	0.0752
MP	Fe3B7IO13	data_[Fe24B56I8O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43c] _cell_length_a [12.3416] _cell_length_b [12....	2.9	0.019	0.5402	0.0254
MP	Cs2PtCl4	data_[Cs2Pt1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.5395] _cell_length_b [7.5395] _cell_length_c [4.8325] _...	2.148	0.007	0.471	0.0115
MP	Cs6Cr2O7	data_[Cs12Cr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3530] _cell_length_b [9.9321] _cell_length_c [12.4029] ...	1.644	0.0	0.4128	0.0
MP	MnFeCo(PO4)3	data_[Mn4Fe4Co4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_lengt...	0.793	0.034	0.2745	0.0402
MP	Sr2CoWO6	data_[Sr4Co2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7229] _cell_length_b [5.67...	1.527	0.001	0.3973	0.0024
MP	Al2TcRh	data_[Al4Tc2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6576] _cell_length_b [10.5523] _cell_length_c [14.8648] _...	0.019	3.277	0.0176	0.8212
MP	Ca6Al3(Si4N9)2	data_[Ca6Al3Si8N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5863] _cell_length_b [7.5892...	0.055	0.066	0.0406	0.0675
MP	Li5Mn2Fe3O10	data_[Li5Mn2Fe3O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1907] _cell_length_b [5.2087...	0.77	0.043	0.2696	0.0483
MP	Si3P3Rh	data_[Si3P3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9210] _cell_length_b [4.9393] _cell_length_c [5.5370] _cell_a...	0.66	0.013	0.2451	0.0188
MP	Fe2Sb(PO4)3	data_[Fe12Sb6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.6900] _cell_length_b [8.69...	2.243	0.043	0.4808	0.0483
MP	LiGa(GeSe3)2	data_[Li4Ga4Ge8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.2587] _cell_length_b [12.7...	1.51	0.015	0.395	0.021
MP	LiGe2N3	data_[Li4Ge8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.6284] _cell_length_b [5.5762] _cell_length_c [5.1017] _c...	2.763	0.0	0.5288	0.0
MP	Tm2P4O13	data_[Tm8P16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 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 [11.9226] _cell_length_b [6.7414] _cell_length_c [12.8921] _ce...	5.574	0.046	0.7005	0.0509
MP	Y4C7	data_[Y16C28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.7164] _cell_length_b [12.6392] _cell_length_c [13.8498] _cell_angle_alpha [90.0000] _cell...	0.585	0.0	0.2271	0.0
MP	Ce6N8O33	data_[Ce6N8O33] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.2924] _cell_length_b [10.2167] _cell_length_c [10.5652] _cell...	0.041	0.047	0.0323	0.0518
MP	LiScF4	data_[Li4Sc4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0576] _cell_length_b [5.0576] _cell_length_c [10.1799] _...	6.114	0.033	0.7238	0.0392
MP	Na5LiFe2P2(CO7)2	data_[Na5Li1Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.761	0.01	0.6027	0.0152
MP	Mg5(SiO3)6	data_[Mg20Si24O72] 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 [Pbcn] _cell_length_a [9.4633] _cell_length_b [27.6213] _cell_length_c [5.3726] _...	0.128	0.072	0.0776	0.0722
MP	NaCr(PS3)2	data_[Na4Cr4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2419] _cell_length_b [5.96...	1.148	0.016	0.3406	0.0221
MP	In2PO5	data_[In4P2O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3261] _cell_length_b [6.4523] _cell_length_c [6.9385] _cell_a...	2.073	0.0	0.4631	0.0
MP	NiH14C3NCl3O2	data_[Ni4H56C12N4Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...	3.491	0.05	0.5846	0.0544
MP	Li2MnO2F	data_[Li8Mn4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1156] _cell_length_b [5.2022] ...	1.126	0.09	0.3369	0.0857
MP	KNaAs6(PbO3)8	data_[K1Na1As6Pb8O24] 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 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [...	3.46	0.0	0.5824	0.0
MP	Ba3CaBi2O9	data_[Ba12Ca4Bi8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1681] _cell_length_b [8.7...	0.25	0.0	0.1272	0.0
MP	BiKrF7	data_[Bi4Kr4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Kr 3.0000 2.02 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5788] _cell_length_b [10.8437] _cell_length_c [11.5183] _c...	2.385	0.0	0.4947	0.0
MP	CdSbRh2	data_[Cd2Sb2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2680] _cell_length_b [10.8577] _cell_length_c [15.4877] ...	0.066	2.235	0.0468	0.6923
MP	NaSmCu2F8	data_[Na2Sm2Cu4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [5.4956] _cell_length_b [5.49...	0.774	0.0	0.2705	0.0
MP	ErCrO4	data_[Er4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1583] _cell_length_b [7.1583] _cell_length_c [6.2557] ...	0.3	0.0	0.1447	0.0
MP	NaYF4	data_[Na3Y3F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0596] _cell_length_b [7.0214] _cell_length_c [7.0274] _cell_an...	7.205	0.0	0.7657	0.0
MP	BaNb6Bi6Pb2O27	data_[Ba2Nb12Bi12Pb4O54] 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 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_le...	0.91	0.042	0.298	0.0474
MP	CoH3S2N5O6	data_[Co4H12S8N20O24] 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 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_12_12_1] _cell_leng...	0.386	1.895	0.1724	0.6394
MP	Sr3TaGa3(SiO7)2	data_[Sr3Ta1Ga3Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length...	3.854	0.0	0.6086	0.0
MP	Na4Al3Si3HO13	data_[Na24Al18Si18H6O78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...	4.056	0.0	0.6212	0.0
MP	Na3NbO4	data_[Na24Nb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2674] _cell_length_b [13.1828] _cell_length_c [5.8189] _...	3.769	0.0	0.6032	0.0
MP	Gd2W2O9	data_[Gd8W8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7172] _cell_length_b [9.8296] _cell_length_c [9.2845] _cel...	2.844	0.015	0.5356	0.021
MP	Sb2Te2Se	data_[Sb6Te6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2409] _cell_length_b [4.2409] _cell_length_c [31.1984] _c...	0.131	0.0	0.079	0.0
MP	Tb5AgS8	data_[Tb10Ag2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.3457] _cell_length_b [8.3457] _cell_length_c [8.3950] _cel...	1.817	0.032	0.4342	0.0383
MP	Zr4Cd(PO4)6	data_[Zr12Cd3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.9897] _cell_length_b [8.989...	3.753	0.0	0.6021	0.0
MP	GaHO2	data_[Ga16H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [7.0993] _cell_length_b [9.6984] _cell_length_c [7.7314] _cel...	1.511	0.24	0.3952	0.1781
MP	Na4Ce(As2O7)2	data_[Na16Ce4As16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [11.0011] _cell_length_b ...	1.542	0.0	0.3994	0.0
MP	RbPbBr3	data_[Rb2Pb2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4592] _cell_length_b [8.4692] _cell_length_c [5.9804] _cell...	1.751	0.039	0.4262	0.0447
MP	Mn4OF8	data_[Mn16O4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.5412] _cell_length_b [5.4174] _cell_length_c [15.0153] _cell_...	0.733	0.078	0.2616	0.0768
MP	Rb3BS3	data_[Rb12B4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5323] _cell_length_b [6.4696] _cell_length_c [13.2406] _...	2.546	0.0	0.5098	0.0
MP	Li2VF7	data_[Li8V4F28] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9735] _cell_length_b [7.0480] _cell_length_c [10.1983] _cell...	1.734	0.063	0.4241	0.0651
MP	ThMo2O11	data_[Th4Mo8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7761] _cell_length_b [10.2925] _cell_length_c [9.8808] _...	0.367	0.489	0.1665	0.2914
MP	AsRuSe	data_[As4Ru4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1509] _cell_length_b [6.1338] _cell_length_c [6.2241] _...	0.734	0.003	0.2618	0.0058
MP	AgC4(BrO)2	data_[Ag4C16Br8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8277] _cell_length_b [5.81...	2.578	0.298	0.5127	0.2078
MP	Sb6S2O15	data_[Sb24S8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccc2] _cell_length_a [12.4130] _cell_length_b [19.1679] _cell_length_c [5.9638] _ce...	3.27	0.0	0.5688	0.0
MP	Zr6CoI14	data_[Zr24Co4I56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.2715] _cell_length_b [14.9614] _cell_length_c [13.3526] ...	0.006	0.0	0.007	0.0
MP	Ba2MgO3	data_[Ba16Mg8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0011] _cell_length_b [11.5757] _cell_length_c [12.7414] _...	3.631	0.03	0.5941	0.0364
MP	Nd8AlSi3(NO5)3	data_[Nd16Al2Si6N6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a ...	1.062	0.658	0.3259	0.3529
MP	K6HgS4	data_[K12Hg2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.1028] _cell_length_b [10.1028] _cell_length_c [7.7928] _c...	1.716	0.0	0.4219	0.0
MP	MnSb3XeF23	data_[Mn4Sb12Xe4F92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.3574] _cell_length_b [10...	0.848	0.117	0.2858	0.1046
MP	BaLa2Fe2O5F4	data_[Ba2La4Fe4O10F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a...	0.477	0.145	0.1988	0.123
MP	NaErGeO4	data_[Na4Er4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4394] _cell_length_b [6.4...	3.618	0.0	0.5932	0.0
MP	RbPHO3F	data_[Rb8P8H8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7....	4.941	0.024	0.6702	0.0305
MP	CsAlSiO4	data_[Cs4Al4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Pna2_1] _cell_length_a [9.1299] _cell_length_b [9....	4.467	0.0	0.645	0.0
MP	Ce(WO4)2	data_[Ce8W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7608] _cell_length_b [14.5536] _cell_length_c [10.3507] _ce...	1.469	0.113	0.3894	0.1019
MP	KZrVF7	data_[K4Zr4V4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [11.3495] _cell_length_b [8.0762]...	2.449	0.0	0.5008	0.0
MP	TbCl3	data_[Tb2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.5103] _cell_length_b [7.5103] _cell_length_c [4.0289] _cell_angle_alpha [90.0000] _cell...	4.102	0.007	0.6239	0.0115
MP	Th(SiO)2	data_[Th8Si16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.7356] _cell_length_b [10.7356] _cell_length_c [15.40...	0.627	0.963	0.2373	0.4444
MP	CsY(BH4)4	data_[Cs4Y4B16H64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.6692] _cell_length_b [7.669...	5.704	0.001	0.7063	0.0024
MP	Li3Mn3(PO4)4	data_[Li6Mn6P8O32] 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 [P2_1] _cell_length_a [6.1424] _cell_length_b [11.575...	0.41	0.048	0.1796	0.0526
MP	Li5BiO5	data_[Li10Bi2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0004] _cell_length_b [4.2739] _cell_length_c [6.0540] _cel...	1.36	0.0	0.3737	0.0
MP	BeCuO5F4	data_[Be2Cu2O10F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 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 [4.9670] _cell_length_b [6.5216]...	0.371	0.542	0.1678	0.3118
MP	CsAsF4	data_[Cs2As2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7655] _cell_length_b [4.9081] _cell_length_c [8.7653] _cell...	4.613	0.0	0.653	0.0
MP	K2SnCl6	data_[K4Sn2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.2923] _cell_length_b [7.2923] _cell_length_c [10.0692] _...	2.461	0.003	0.5019	0.0058
MP	KCr3O8	data_[K2Cr6O16] 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 [C2/m] _cell_length_a [8.8808] _cell_length_b [5.5343] _cell_length_c [7.8642] _cell_...	1.903	0.0	0.4442	0.0
MP	Ba7SiB3NO13	data_[Ba14Si2B6N2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a ...	0.182	0.13	0.1009	0.1133
MP	Cs3In2Cl9	data_[Cs18In12Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [13.0583] _cell_length_b [13.0583] _cell_length_c [19.030...	3.54	0.0	0.5879	0.0
MP	Hg2IBr3	data_[Hg4I2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2221] _cell_length_b [5.1561] _cell_length_c [13.4699] _cell_...	2.279	0.009	0.4844	0.014
MP	Ca2Al3H3O8	data_[Ca16Al24H24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.9281] _cell_length_b [8....	4.488	0.0	0.6462	0.0
MP	SrPrAlO4	data_[Sr2Pr2Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7807] _cell_length_b [3.780...	2.933	0.006	0.5429	0.0101
MP	KBS4(ClO3)4	data_[K4B4S16Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8....	4.646	0.0	0.6548	0.0
MP	Li2VP4(HO2)8	data_[Li2V1P4H8O16] 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 [P-1] _cell_length_a [6.7...	2.923	0.054	0.5421	0.0577
MP	Ba4Sb2O	data_[Ba8Sb4O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3311] _cell_length_b [5.3311] _cell_length_c [18.4428] _c...	0.638	0.0	0.2399	0.0
MP	LiMnF3	data_[Li10Mn10F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0296] _cell_length_b [8.0075] _cell_length_c [12.2767] _c...	3.599	0.079	0.5919	0.0775
MP	NaNd(GaSe2)4	data_[Na16Nd16Ga64Se128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.8703] _cell_length_...	1.514	0.0	0.3956	0.0
MP	WI2	data_[W24I48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.3833] _cell_length_b [12.8473] _cell_length_c [12.9395] _cell_angle_alpha [90.0000] _cell_...	1.958	0.0	0.4505	0.0
MP	HoAgSe2	data_[Ho4Ag4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [5.6631] _cell_length_b [5.6631] _cell_length_c [12.5696] ...	0.476	0.035	0.1985	0.0411
MP	Ca4ZrTi3(SiO5)4	data_[Ca4Zr1Ti3Si4O20] 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 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...	2.938	0.011	0.5433	0.0164
MP	Li7Ti12NbO30	data_[Li21Ti36Nb3O90] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.1408] _cell_length_b [5.14...	2.62	0.03	0.5164	0.0364
MP	CaInPd2	data_[Ca2In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1790] _cell_length_b [12.4455] _cell_length_c [17.4707] ...	0.019	1.652	0.0176	0.5969
MP	Na2ZnBr4	data_[Na8Zn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7740] _cell_length_b [8.7037] _cell_length_c [6.8653] _...	3.719	0.0	0.5999	0.0
MP	BaBAsF10	data_[Ba4B4As4F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7063] _cell_length_b [6.491...	5.029	0.0	0.6746	0.0

MP

Ca2AlVO5

data_[Ca8Al4V4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.4401] _cell_length_b [5.696...

1.61

0.0

0.4084

0.0

MP

La3AgSnS7

data_[La6Ag2Sn2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.4768] _cell_length_b [10....

1.952

0.0

0.4498

0.0

MP

Cs6U2(Cu4S5)3

data_[Cs48U16Cu96S120] 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 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.2072] _cell_length_b [...

0.498

0.0

0.2045

0.0

MP

Mn2SnC9BrO9

data_[Mn8Sn4C36Br4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_lengt...

2.214

0.618

0.4778

0.3392

MP

CaMg14CoO16

data_[Ca1Mg14Co1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3200] _cell_length_b [8.5...

1.061

0.037

0.3257

0.0429

MP

Ti3V2Ni(PO4)6

data_[Ti9V6Ni3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [R3] _cell_length_a [8...

0.977

0.022

0.3107

0.0285

MP

Li2MnCo(PO4)2

data_[Li4Mn2Co2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length...

2.496

0.021

0.5052

0.0275

MP

Sr4SiN4

data_[Sr16Si4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.9930] _cell_length_b [11.9239] _cell_length_c [9.9126] _c...

0.525

0.12

0.2117

0.1067

MP

SbO2F

data_[Sb4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2883] _cell_length_b [4.9889] _cell_length_c [5.3164] _cell_a...

1.438

0.018

0.385

0.0243

MP

SmBO3

data_[Sm4B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3173] _cell_length_b [6.5248] _cell_length_c [6.5321] _cell_a...

5.271

0.0

0.6864

0.0

MP

TiGa2O5

data_[Ti4Ga8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6610] _cell_length_b [9.9349] _cell_length_c [10.0888] _ce...

2.783

0.041

0.5305

0.0465

MP

YBeNF6

data_[Y2Be2N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6081] _cell_length_b [5.9294...

0.215

0.583

0.114

0.3268

MP

Y2WO6

data_[Y8W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2946] _cell_length_b [9.1760] _cell_length_c [10.0253] _...

3.356

0.015

0.575

0.021

MP

Li2Sn(BO3)2

data_[Li8Sn4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.1545] _cell_length_b [6.5075] ...

2.385

0.113

0.4947

0.1019

MP

Li3V2P5O18

data_[Li6V4P10O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4395] _cell_length_b [9.3316] ...

1.103

0.076

0.333

0.0752

MP

Fe3B7IO13

data_[Fe24B56I8O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43c] _cell_length_a [12.3416] _cell_length_b [12....

2.9

0.019

0.5402

0.0254

MP

Cs2PtCl4

data_[Cs2Pt1Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.5395] _cell_length_b [7.5395] _cell_length_c [4.8325] _...

2.148

0.007

0.471

0.0115

MP

Cs6Cr2O7

data_[Cs12Cr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3530] _cell_length_b [9.9321] _cell_length_c [12.4029] ...

1.644

0.0

0.4128

0.0

MP

MnFeCo(PO4)3

data_[Mn4Fe4Co4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_lengt...

0.793

0.034

0.2745

0.0402

MP

Sr2CoWO6

data_[Sr4Co2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7229] _cell_length_b [5.67...

1.527

0.001

0.3973

0.0024

MP

Al2TcRh

data_[Al4Tc2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6576] _cell_length_b [10.5523] _cell_length_c [14.8648] _...

0.019

3.277

0.0176

0.8212

MP

Ca6Al3(Si4N9)2

data_[Ca6Al3Si8N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.5863] _cell_length_b [7.5892...

0.055

0.066

0.0406

0.0675

MP

Li5Mn2Fe3O10

data_[Li5Mn2Fe3O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1907] _cell_length_b [5.2087...

0.77

0.043

0.2696

0.0483

MP

Si3P3Rh

data_[Si3P3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9210] _cell_length_b [4.9393] _cell_length_c [5.5370] _cell_a...

0.66

0.013

0.2451

0.0188

MP

Fe2Sb(PO4)3

data_[Fe12Sb6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.6900] _cell_length_b [8.69...

2.243

0.043

0.4808

0.0483

MP

LiGa(GeSe3)2

data_[Li4Ga4Ge8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [7.2587] _cell_length_b [12.7...

1.51

0.015

0.395

0.021

MP

LiGe2N3

data_[Li4Ge8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.6284] _cell_length_b [5.5762] _cell_length_c [5.1017] _c...

2.763

0.0

0.5288

0.0

MP

Tm2P4O13

data_[Tm8P16O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 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 [11.9226] _cell_length_b [6.7414] _cell_length_c [12.8921] _ce...

5.574

0.046

0.7005

0.0509

MP

Y4C7

data_[Y16C28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.7164] _cell_length_b [12.6392] _cell_length_c [13.8498] _cell_angle_alpha [90.0000] _cell...

0.585

0.0

0.2271

0.0

MP

Ce6N8O33

data_[Ce6N8O33] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.2924] _cell_length_b [10.2167] _cell_length_c [10.5652] _cell...

0.041

0.047

0.0323

0.0518

MP

LiScF4

data_[Li4Sc4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.0576] _cell_length_b [5.0576] _cell_length_c [10.1799] _...

6.114

0.033

0.7238

0.0392

MP

Na5LiFe2P2(CO7)2

data_[Na5Li1Fe2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.761

0.01

0.6027

0.0152

MP

Mg5(SiO3)6

data_[Mg20Si24O72] 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 [Pbcn] _cell_length_a [9.4633] _cell_length_b [27.6213] _cell_length_c [5.3726] _...

0.128

0.072

0.0776

0.0722

MP

NaCr(PS3)2

data_[Na4Cr4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2419] _cell_length_b [5.96...

1.148

0.016

0.3406

0.0221

MP

In2PO5

data_[In4P2O10] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3261] _cell_length_b [6.4523] _cell_length_c [6.9385] _cell_a...

2.073

0.0

0.4631

0.0

MP

NiH14C3NCl3O2

data_[Ni4H56C12N4Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_...

3.491

0.05

0.5846

0.0544

MP

Li2MnO2F

data_[Li8Mn4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1156] _cell_length_b [5.2022] ...

1.126

0.09

0.3369

0.0857

MP

KNaAs6(PbO3)8

data_[K1Na1As6Pb8O24] 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 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [...

3.46

0.0

0.5824

0.0

MP

Ba3CaBi2O9

data_[Ba12Ca4Bi8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1681] _cell_length_b [8.7...

0.25

0.0

0.1272

0.0

MP

BiKrF7

data_[Bi4Kr4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Kr 3.0000 2.02 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5788] _cell_length_b [10.8437] _cell_length_c [11.5183] _c...

2.385

0.0

0.4947

0.0

MP

CdSbRh2

data_[Cd2Sb2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2680] _cell_length_b [10.8577] _cell_length_c [15.4877] ...

0.066

2.235

0.0468

0.6923

MP

NaSmCu2F8

data_[Na2Sm2Cu4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [5.4956] _cell_length_b [5.49...

0.774

0.0

0.2705

0.0

MP

ErCrO4

data_[Er4Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1583] _cell_length_b [7.1583] _cell_length_c [6.2557] ...

0.3

0.0

0.1447

0.0

MP

NaYF4

data_[Na3Y3F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.0596] _cell_length_b [7.0214] _cell_length_c [7.0274] _cell_an...

7.205

0.0

0.7657

0.0

MP

BaNb6Bi6Pb2O27

data_[Ba2Nb12Bi12Pb4O54] 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 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_le...

0.91

0.042

0.298

0.0474

MP

CoH3S2N5O6

data_[Co4H12S8N20O24] 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 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_12_12_1] _cell_leng...

0.386

1.895

0.1724

0.6394

MP

Sr3TaGa3(SiO7)2

data_[Sr3Ta1Ga3Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length...

3.854

0.0

0.6086

0.0

MP

Na4Al3Si3HO13

data_[Na24Al18Si18H6O78] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length...

4.056

0.0

0.6212

0.0

MP

Na3NbO4

data_[Na24Nb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2674] _cell_length_b [13.1828] _cell_length_c [5.8189] _...

3.769

0.0

0.6032

0.0

MP

Gd2W2O9

data_[Gd8W8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7172] _cell_length_b [9.8296] _cell_length_c [9.2845] _cel...

2.844

0.015

0.5356

0.021

MP

Sb2Te2Se

data_[Sb6Te6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2409] _cell_length_b [4.2409] _cell_length_c [31.1984] _c...

0.131

0.0

0.079

0.0

MP

Tb5AgS8

data_[Tb10Ag2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.3457] _cell_length_b [8.3457] _cell_length_c [8.3950] _cel...

1.817

0.032

0.4342

0.0383

MP

Zr4Cd(PO4)6

data_[Zr12Cd3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.9897] _cell_length_b [8.989...

3.753

0.0

0.6021

0.0

MP

GaHO2

data_[Ga16H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [7.0993] _cell_length_b [9.6984] _cell_length_c [7.7314] _cel...

1.511

0.24

0.3952

0.1781

MP

Na4Ce(As2O7)2

data_[Na16Ce4As16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [11.0011] _cell_length_b ...

1.542

0.0

0.3994

0.0

MP

RbPbBr3

data_[Rb2Pb2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4592] _cell_length_b [8.4692] _cell_length_c [5.9804] _cell...

1.751

0.039

0.4262

0.0447

MP

Mn4OF8

data_[Mn16O4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.5412] _cell_length_b [5.4174] _cell_length_c [15.0153] _cell_...

0.733

0.078

0.2616

0.0768

MP

Rb3BS3

data_[Rb12B4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.5323] _cell_length_b [6.4696] _cell_length_c [13.2406] _...

2.546

0.0

0.5098

0.0

MP

Li2VF7

data_[Li8V4F28] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9735] _cell_length_b [7.0480] _cell_length_c [10.1983] _cell...

1.734

0.063

0.4241

0.0651

MP

ThMo2O11

data_[Th4Mo8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7761] _cell_length_b [10.2925] _cell_length_c [9.8808] _...

0.367

0.489

0.1665

0.2914

MP

AsRuSe

data_[As4Ru4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1509] _cell_length_b [6.1338] _cell_length_c [6.2241] _...

0.734

0.003

0.2618

0.0058

MP

AgC4(BrO)2

data_[Ag4C16Br8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8277] _cell_length_b [5.81...

2.578

0.298

0.5127

0.2078

MP

Sb6S2O15

data_[Sb24S8O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccc2] _cell_length_a [12.4130] _cell_length_b [19.1679] _cell_length_c [5.9638] _ce...

3.27

0.0

0.5688

0.0

MP

Zr6CoI14

data_[Zr24Co4I56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.2715] _cell_length_b [14.9614] _cell_length_c [13.3526] ...

0.006

0.0

0.007

0.0

MP

Ba2MgO3

data_[Ba16Mg8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0011] _cell_length_b [11.5757] _cell_length_c [12.7414] _...

3.631

0.03

0.5941

0.0364

MP

Nd8AlSi3(NO5)3

data_[Nd16Al2Si6N6O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a ...

1.062

0.658

0.3259

0.3529

MP

K6HgS4

data_[K12Hg2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.1028] _cell_length_b [10.1028] _cell_length_c [7.7928] _c...

1.716

0.0

0.4219

0.0

MP

MnSb3XeF23

data_[Mn4Sb12Xe4F92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.3574] _cell_length_b [10...

0.848

0.117

0.2858

0.1046

MP

BaLa2Fe2O5F4

data_[Ba2La4Fe4O10F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a...

0.477

0.145

0.1988

0.123

MP

NaErGeO4

data_[Na4Er4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4394] _cell_length_b [6.4...

3.618

0.0

0.5932

0.0

MP

RbPHO3F

data_[Rb8P8H8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [7....

4.941

0.024

0.6702

0.0305

MP

CsAlSiO4

data_[Cs4Al4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Pna2_1] _cell_length_a [9.1299] _cell_length_b [9....

4.467

0.0

0.645

0.0

MP

Ce(WO4)2

data_[Ce8W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7608] _cell_length_b [14.5536] _cell_length_c [10.3507] _ce...

1.469

0.113

0.3894

0.1019

MP

KZrVF7

data_[K4Zr4V4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [11.3495] _cell_length_b [8.0762]...

2.449

0.0

0.5008

0.0

MP

TbCl3

data_[Tb2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.5103] _cell_length_b [7.5103] _cell_length_c [4.0289] _cell_angle_alpha [90.0000] _cell...

4.102

0.007

0.6239

0.0115

MP

Th(SiO)2

data_[Th8Si16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.7356] _cell_length_b [10.7356] _cell_length_c [15.40...

0.627

0.963

0.2373

0.4444

MP

CsY(BH4)4

data_[Cs4Y4B16H64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [7.6692] _cell_length_b [7.669...

5.704

0.001

0.7063

0.0024

MP

Li3Mn3(PO4)4

data_[Li6Mn6P8O32] 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 [P2_1] _cell_length_a [6.1424] _cell_length_b [11.575...

0.41

0.048

0.1796

0.0526

MP

Li5BiO5

data_[Li10Bi2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0004] _cell_length_b [4.2739] _cell_length_c [6.0540] _cel...

1.36

0.0

0.3737

0.0

MP

BeCuO5F4

data_[Be2Cu2O10F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 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 [4.9670] _cell_length_b [6.5216]...

0.371

0.542

0.1678

0.3118

MP

CsAsF4

data_[Cs2As2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7655] _cell_length_b [4.9081] _cell_length_c [8.7653] _cell...

4.613

0.0

0.653

0.0

MP

K2SnCl6

data_[K4Sn2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [7.2923] _cell_length_b [7.2923] _cell_length_c [10.0692] _...

2.461

0.003

0.5019

0.0058

MP

KCr3O8

data_[K2Cr6O16] 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 [C2/m] _cell_length_a [8.8808] _cell_length_b [5.5343] _cell_length_c [7.8642] _cell_...

1.903

0.0

0.4442

0.0

MP

Ba7SiB3NO13

data_[Ba14Si2B6N2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a ...

0.182

0.13

0.1009

0.1133

MP

Cs3In2Cl9

data_[Cs18In12Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [13.0583] _cell_length_b [13.0583] _cell_length_c [19.030...

3.54

0.0

0.5879

0.0

MP

Hg2IBr3

data_[Hg4I2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2221] _cell_length_b [5.1561] _cell_length_c [13.4699] _cell_...

2.279

0.009

0.4844

0.014

MP

Ca2Al3H3O8

data_[Ca16Al24H24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.9281] _cell_length_b [8....

4.488

0.0

0.6462

0.0

MP

SrPrAlO4

data_[Sr2Pr2Al2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7807] _cell_length_b [3.780...

2.933

0.006

0.5429

0.0101

MP

KBS4(ClO3)4

data_[K4B4S16Cl16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8....

4.646

0.0

0.6548

0.0

MP

Li2VP4(HO2)8

data_[Li2V1P4H8O16] 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 [P-1] _cell_length_a [6.7...

2.923

0.054

0.5421

0.0577

MP

Ba4Sb2O

data_[Ba8Sb4O2] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3311] _cell_length_b [5.3311] _cell_length_c [18.4428] _c...

0.638

0.0

0.2399

0.0

MP

LiMnF3

data_[Li10Mn10F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0296] _cell_length_b [8.0075] _cell_length_c [12.2767] _c...

3.599

0.079

0.5919

0.0775

MP

NaNd(GaSe2)4

data_[Na16Nd16Ga64Se128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [12.8703] _cell_length_...

1.514

0.0

0.3956

0.0

MP

WI2

data_[W24I48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.3833] _cell_length_b [12.8473] _cell_length_c [12.9395] _cell_angle_alpha [90.0000] _cell_...

1.958

0.0

0.4505

0.0

MP

HoAgSe2

data_[Ho4Ag4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [5.6631] _cell_length_b [5.6631] _cell_length_c [12.5696] ...

0.476

0.035

0.1985

0.0411

MP

Ca4ZrTi3(SiO5)4

data_[Ca4Zr1Ti3Si4O20] 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 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_...

2.938

0.011

0.5433

0.0164

MP

Li7Ti12NbO30

data_[Li21Ti36Nb3O90] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.1408] _cell_length_b [5.14...

2.62

0.03

0.5164

0.0364

MP

CaInPd2

data_[Ca2In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.1790] _cell_length_b [12.4455] _cell_length_c [17.4707] ...

0.019

1.652

0.0176

0.5969

MP

Na2ZnBr4

data_[Na8Zn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.7740] _cell_length_b [8.7037] _cell_length_c [6.8653] _...

3.719

0.0

0.5999

0.0

MP

BaBAsF10

data_[Ba4B4As4F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7063] _cell_length_b [6.491...

5.029

0.0

0.6746

0.0