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	Ca2Al2SiO7	data_[Ca4Al4Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.6764] _cell_length_b [7...	4.285	0.021	0.6347	0.0275
MP	LiMn2P5O16	data_[Li2Mn4P10O32] 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 [Pc] _cell_length_a [5.1045] _cell_length_b [6.8242]...	2.174	0.003	0.4737	0.0058
MP	Sr4As3	data_[Sr32As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [12.2853] _cell_length_b [12.9351] _cell_length_c [11.0509] _cell_angle_alpha [90.0000] _c...	0.858	0.0	0.2878	0.0
MP	Rb3(MoCl4)2	data_[Rb12Mo8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [17.5973] _cell_length_b [12.8022] _cell_length_c [7.2903]...	0.513	0.155	0.2085	0.1293
MP	H16PdC4S4(N4Cl)2	data_[H64Pd4C16S16N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group...	2.01	0.035	0.4563	0.0411
MP	RbLi2Ga2(BO3)3	data_[Rb2Li4Ga4B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a...	3.931	0.004	0.6135	0.0073
MP	Cs2KMoI6	data_[Cs8K4Mo4I24] 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 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.4228] _cell_length_b [12.4...	1.453	0.078	0.3871	0.0768
MP	MoH8S2(NO)2	data_[Mo4H32S8N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [C2/c] _cell_length_a [11...	2.213	0.134	0.4777	0.1159
MP	TeAsRu	data_[Te4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4436] _cell_length_b [6.3651] _cell_length_c [6.4901] _...	0.825	0.0	0.2811	0.0
MP	H11NF8	data_[H44N4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9158] _cell_length_b [7.6930] _cell_length_c [14.6966] _cel...	7.209	0.0	0.7658	0.0
MP	Si(GeN2)2	data_[Si8Ge16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1450] _cell_length_b [8.1450] _cell_length_c [8.1450] _c...	1.66	0.205	0.4148	0.1589
MP	Li2Mn2F7	data_[Li8Mn8F28] 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 [C2/c] _cell_length_a [6.3679] _cell_length_b [8.7906] _cell_length_c [9.8223] _cel...	0.177	0.106	0.0989	0.0971
MP	La2GeS5	data_[La8Ge4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7154] _cell_length_b [12.8151] _cell_length_c [7.9688] _...	1.968	0.0	0.4516	0.0
MP	LiCaP3H8O13	data_[Li2Ca2P6H16O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 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 [...	5.36	0.036	0.6906	0.042
MP	Mn(CN)2	data_[Mn2C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.1178] _cell_length_b [6.1178] _cell_length_c [6.1178] _cell_...	1.542	0.35	0.3994	0.2325
MP	Rb2NdCl5	data_[Rb8Nd4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6258] _cell_length_b [8.9203] _cell_length_c [8.3607] _...	4.796	0.0	0.6627	0.0
MP	RbYMg14O16	data_[Rb1Y1Mg14O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4961] _cell_length_b [8.715...	0.363	0.236	0.1653	0.176
MP	Li4Cu(PO4)2	data_[Li16Cu4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2730] _cell_length_b [10....	0.069	0.026	0.0484	0.0325
MP	Rb2MnF6	data_[Rb8Mn4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7070] _cell_length_b [8.7070] _cell_length_c [8.7070] _ce...	3.304	0.001	0.5713	0.0024
MP	Rb3Bi2I9	data_[Rb12Bi8I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6175] _cell_length_b [14.8773] _cell_length_c [21.9317] _...	2.346	0.017	0.491	0.0232
MP	SmMgCrS4	data_[Sm4Mg4Cr4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5578] _cell_length_b [7.75...	0.79	0.112	0.2739	0.1012
MP	Na2S2O5	data_[Na16S16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [9.3164] _cell_length_b [5.5202] _cell_length_c [23.2280] _...	3.301	0.061	0.5711	0.0635
MP	CaV4(CoO4)3	data_[Ca2V8Co6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4646] _cell_length_b [7.509...	0.723	0.114	0.2594	0.1026
MP	LiCaCrF6	data_[Li2Ca2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1945] _cell_length_b [5.1...	3.788	0.0	0.6044	0.0
MP	CoH18C6SO10	data_[Co4H72C24S4O40] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	1.433	0.541	0.3843	0.3114
MP	Pr7(IO6)3	data_[Pr14I6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [17.0014] _cell_length_b [17.0014] _cell_length_c [4.2264] _...	1.171	0.469	0.3444	0.2835
MP	KC(NO2)3	data_[K8C8N24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [I-42d] _cell_length_a [11.6350] _cell_length_b [11.6350...	2.163	0.442	0.4726	0.2725
MP	LiP(HO2)2	data_[Li4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [6.3938] _cell_length_b [7.7020...	5.855	0.0	0.7129	0.0
MP	LiSbSe2	data_[Li1Sb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0809] _cell_length_b [4.0809] _cell_length_c [5.5836] _...	0.334	0.044	0.156	0.0492
MP	CrFeH18(NF)6	data_[Cr4Fe4H72N24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a...	4.033	0.058	0.6198	0.061
MP	AgS8N9(ClO6)2	data_[Ag4S32N36Cl8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 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 [I-42d] _cell_length_...	0.085	0.92	0.0569	0.4326
MP	CsCdN	data_[Cs4Cd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1267] _cell_length_b [3.9263] _cell_length_c [7.3812] _cel...	0.423	0.389	0.1834	0.25
MP	Mg3Si4(MoO7)2	data_[Mg12Si16Mo8O56] 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 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 [17.3399] _cell_length_b [7...	1.475	0.134	0.3902	0.1159
MP	Li3Ti2(CoO4)2	data_[Li3Ti2Co2O8] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9095] _cell_length_b [5.9122...	0.681	0.094	0.25	0.0886
MP	H12PdC4(NO5)2	data_[H24Pd2C8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	2.217	0.078	0.4782	0.0768
MP	Mn2Sb3I3O5	data_[Mn4Sb6I6O10] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5097] _cell_length_b [10.3244...	2.018	0.0	0.4571	0.0
MP	Ca2Al2Si(HO4)2	data_[Ca16Al16Si8H16O64] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_lengt...	4.745	0.0	0.66	0.0
MP	Sn4OF6	data_[Sn16O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.1276] _cell_length_b [10.9339] _cell_length_c [16.583...	3.203	0.003	0.5638	0.0058
MP	Tl9SbTe6	data_[Tl54Sb6Te36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [8.9851] _cell_length_b [8.9851] _cell_length_c [40.6779] ...	0.704	0.004	0.2552	0.0073
MP	Li7Mn2(CoO4)3	data_[Li7Mn2Co3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.9569] _cell_length_b [2.9089...	0.08	0.097	0.0543	0.0907
MP	Li3Co(NO2)6	data_[Li9Co3N18O36] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7332] _cell_length_b [7.733...	2.436	0.111	0.4996	0.1005
MP	AsSXeNF10	data_[As8S8Xe8N8F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26...	2.548	0.285	0.51	0.2014
MP	H2CS3	data_[H24C12S36] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.5047] _cell_length_b [6.1502] _cell_length_c [19.5984] _c...	2.006	0.178	0.4558	0.1432
MP	Cr3TeO8	data_[Cr6Te2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9801] _cell_length_b [5.9801] _cell_length_c [9.1802] _c...	0.431	0.091	0.1858	0.0864
MP	Cs2NaYF6	data_[Cs8Na4Y4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Fm-3m] _cell_length_a [9.2014] _cell_length_b [9.201...	6.864	0.0	0.7533	0.0
MP	XeO3	data_[Xe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Xe 2.6000 2.16 0.6200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5313] _cell_length_b [6.1550] _cell_length_c [8.2502] _cell_angle_alpha [90.0000] _cel...	2.131	0.957	0.4693	0.4427
MP	HoIO	data_[Ho6I6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9148] _cell_length_b [3.9148] _cell_length_c [32.9376] _cell_...	2.223	0.07	0.4788	0.0706
MP	NaFe4(MoO4)5	data_[Na2Fe8Mo10O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0486] _cell_length_b [7.14...	1.301	0.001	0.3649	0.0024
MP	MgCuPd2	data_[Mg2Cu2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7781] _cell_length_b [11.0076] _cell_length_c [15.5559] _...	0.254	2.231	0.1286	0.6917
MP	CaAl2SiO6	data_[Ca4Al8Si4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3381] _cell_length_b [8.7393...	4.619	0.017	0.6533	0.0232
MP	K4Zr3Te17	data_[K16Zr12Te68] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4100] _cell_length_b [30.9581] _cell_length_c [11.950...	0.856	0.235	0.2874	0.1754
MP	GdH9C5(NO4)2	data_[Gd2H18C10N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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_name_H-M [C2] _cell_length_a [11...	3.035	0.118	0.551	0.1053
MP	RbLa(ClO)4	data_[Rb2La2Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [7.2881] _cell_length_b [8...	1.498	0.593	0.3934	0.3304
MP	NaYTiNbO6F	data_[Na4Y4Ti4Nb4O24F4] 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 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	2.851	0.055	0.5362	0.0585
MP	Gd2MoO6	data_[Gd16Mo8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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 [16.6822] _cell_length_b [11.3017] _cell_length_c [5.4771] _...	2.175	0.0	0.4738	0.0
MP	ZnHg3Se3Br2	data_[Zn2Hg6Se6Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6734] _cell_length_b [9.66...	0.793	0.165	0.2745	0.1354
MP	MnO2	data_[Mn6O12] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5618] _cell_length_b [2.9325] _cell_length_c [4.6666] _cell_angle_alpha [90.0000] _cell_a...	0.541	0.0	0.2159	0.0
MP	Fe3(OF2)2	data_[Fe6O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P1] _cell_length_a [4.7852] _cell_length_b [5.7229] _cell_length_c [7.8727] _cell_ang...	0.318	0.101	0.1508	0.0936
MP	RbYP2O7	data_[Rb4Y4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 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 [7.8783] _cell_length_b [11.100...	5.168	0.0	0.6814	0.0
MP	CaH4Se2O9	data_[Ca4H16Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9108] _cell_length_b [15....	3.339	0.009	0.5738	0.014
MP	LiCdIn2	data_[Li2Cd2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4016] _cell_length_b [11.9281] _cell_length_c [16.8870] ...	0.102	1.14	0.0654	0.4893
MP	Ca2Fe3Si3O14	data_[Ca8Fe12Si12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0518] _cell_length_b [6...	0.025	0.107	0.0219	0.0978
MP	SmYO3	data_[Sm4Y4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.0096] _cell_length_b [5.8791] _cell_length_c [8.5086] _cel...	4.285	0.064	0.6347	0.0659
MP	ReH22C4S4N8Cl8O3	data_[Re4H88C16S16N32Cl32O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000...	1.349	0.085	0.3721	0.082
MP	PrSO	data_[Pr8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [13.1598] _cell_length_b [5.9076] _cell_length_c [5.9024] _cell_...	1.409	0.0	0.3808	0.0
MP	LiCoCuF6	data_[Li2Co2Cu2F12] 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 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.6133] _cell_length_b [4....	0.062	0.013	0.0446	0.0188
MP	CsIOF4	data_[Cs4I4O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3303] _cell_length_b [6.1536] ...	4.951	0.0	0.6707	0.0
MP	RbBr	data_[Rb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0279] _cell_length_b [7.0279] _cell_length_c [7.0279] _cell_angle_alpha [90.0000] _cell_...	4.192	0.0	0.6293	0.0
MP	MoSe2	data_[Mo2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.3269] _cell_length_b [3.3269] _cell_length_c [25.4514] _cell_angle_alpha [90.0000] _cell...	1.425	0.008	0.3831	0.0128
MP	Dy2Sn2O7	data_[Dy16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4976] _cell_length_b [10.4976] _cell_length_c [10.4976...	2.712	0.0	0.5245	0.0
MP	Zn4SO13	data_[Zn8S2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [8.0924] _cell_length_b [8.2345] _cell_length_c [10.0076] _cell_...	0.045	0.73	0.0347	0.3764
MP	NaFeAsCO7	data_[Na2Fe2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...	0.096	0.049	0.0624	0.0535
MP	VF4	data_[V4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5486] _cell_length_b [5.0807] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_an...	1.701	0.016	0.42	0.0221
MP	CuC2S2(OF)6	data_[Cu1C2S2O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [4.87...	0.243	0.177	0.1246	0.1426
MP	Ba4I6O	data_[Ba8I12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.0698] _cell_length_b [11.0698] _cell_length_c [8.6263] _c...	3.979	0.0	0.6165	0.0
MP	Na6Ca3MnC6(O9F)2	data_[Na6Ca3Mn1C6O18F2] 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 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...	4.437	0.0	0.6434	0.0
MP	K8Zr6BBr20	data_[K32Zr24B4Br80] 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 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [16.5224] _cell_length_b [16...	0.055	0.0	0.0406	0.0
MP	Na2LiN	data_[Na4Li2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0809] _cell_length_b [4.0809] _cell_length_c [6.1296] _ce...	0.427	0.375	0.1846	0.2438
MP	TeH20C6(NCl3)2	data_[Te4H80C24N8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a...	3.152	0.061	0.56	0.0635
MP	Li4Mn5O12	data_[Li16Mn20O48] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.2700] _cell_length_b [8.2410] _cell_length_c [13.0212] _...	1.011	0.0	0.3169	0.0
MP	CuBiPbS3	data_[Cu4Bi4Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8506] _cell_length_b [4.0...	0.614	0.009	0.2342	0.014
MP	Hg4OF6	data_[Hg8O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.9268] _cell_length_b [7.9268] _cell_length_c [6.1682] _cel...	0.204	0.0	0.1098	0.0
MP	La2CdHg	data_[La4Cd2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.7358] _cell_length_b [12.1905] _cell_length_c [17.9230] ...	0.04	2.213	0.0316	0.6891
MP	Na6WN4	data_[Na12W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [7.5286] _cell_length_b [7.5286] _cell_length_c [5.8196] _c...	1.247	0.0	0.3565	0.0
MP	Ce3Th4O14	data_[Ce6Th8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4250] _cell_length_b [5.5588] _cell_length_c [8.7892] _ce...	1.931	0.006	0.4474	0.0101
MP	Ba3Mo2(P2O9)2	data_[Ba6Mo4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 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 [4.9268] _cell_length_b [9.3659]...	2.391	0.0	0.4953	0.0
MP	EuP7	data_[Eu4P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7102] _cell_length_b [5.7560] _cell_length_c [13.3802] _cell_angle_alpha [90.0000] _cel...	0.376	0.0	0.1693	0.0
MP	Lu2Ge2O7	data_[Lu8Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.7606] _cell_length_b [6.7606] _cell_length_c [12.2955]...	3.707	0.0	0.5991	0.0
MP	VCdCoO5	data_[V4Cd4Co4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0080] _cell_length_b [5.9409...	1.537	0.072	0.3987	0.0722
MP	BeH14(I2O9)2	data_[Be4H56I16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8879] _cell_length_b [24.874...	3.318	0.0	0.5723	0.0
MP	CdTe	data_[Cd3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.6247] _cell_length_b [4.6247] _cell_length_c [10.5000] _cell_angle_alpha [90.0000] _cel...	0.022	0.113	0.0198	0.1019
MP	ZnS	data_[Zn21S21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8592] _cell_length_b [3.8592] _cell_length_c [66.1352] _cell_angle_alpha [90.0000] _cell_a...	2.04	0.013	0.4595	0.0188
MP	V3(O2F)2	data_[V3O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.0957] _cell_length_b [5.1162] _cell_length_c [5.5711] _cell_angle...	1.252	0.083	0.3573	0.0805
MP	CdCl2	data_[Cd1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1181] _cell_length_b [4.1181] _cell_length_c [5.7176] _cell_angle_alpha [90.0000] _cell_...	3.136	0.096	0.5588	0.09
MP	CdSnF6	data_[Cd3Sn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5222] _cell_length_b [5.5222] _cell_length_c [14.9193] _cel...	3.857	0.0	0.6088	0.0
MP	Cs3NaPb4	data_[Cs12Na4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3888] _cell_length_b [17.7905] _cell_length_c [11.3619]...	0.475	0.0	0.1982	0.0
MP	Li4CrF6	data_[Li48Cr12F72] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0264] _cell_length_b [9.1189] _cell_length_c [10.4629] _c...	2.58	0.057	0.5128	0.0602
MP	CoRe2(MoS4)2	data_[Co2Re4Mo4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.8098] _cell_length_b [6.86...	0.061	0.079	0.044	0.0775
MP	Cs2Li3F5	data_[Cs4Li6F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0504] _cell_length_b [4.1346] _cell_length_c [20.4127] _ce...	5.702	0.091	0.7062	0.0864
MP	Pr6CoBr10	data_[Pr6Co1Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6893] _cell_length_b [9.4334] _cell_length_c [9.6083] _ce...	0.098	0.0	0.0634	0.0

MP

Ca2Al2SiO7

data_[Ca4Al4Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.6764] _cell_length_b [7...

4.285

0.021

0.6347

0.0275

MP

LiMn2P5O16

data_[Li2Mn4P10O32] 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 [Pc] _cell_length_a [5.1045] _cell_length_b [6.8242]...

2.174

0.003

0.4737

0.0058

MP

Sr4As3

data_[Sr32As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [12.2853] _cell_length_b [12.9351] _cell_length_c [11.0509] _cell_angle_alpha [90.0000] _c...

0.858

0.0

0.2878

0.0

MP

Rb3(MoCl4)2

data_[Rb12Mo8Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [17.5973] _cell_length_b [12.8022] _cell_length_c [7.2903]...

0.513

0.155

0.2085

0.1293

MP

H16PdC4S4(N4Cl)2

data_[H64Pd4C16S16N32Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group...

2.01

0.035

0.4563

0.0411

MP

RbLi2Ga2(BO3)3

data_[Rb2Li4Ga4B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a...

3.931

0.004

0.6135

0.0073

MP

Cs2KMoI6

data_[Cs8K4Mo4I24] 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 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.4228] _cell_length_b [12.4...

1.453

0.078

0.3871

0.0768

MP

MoH8S2(NO)2

data_[Mo4H32S8N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [C2/c] _cell_length_a [11...

2.213

0.134

0.4777

0.1159

MP

TeAsRu

data_[Te4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4436] _cell_length_b [6.3651] _cell_length_c [6.4901] _...

0.825

0.0

0.2811

0.0

MP

H11NF8

data_[H44N4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9158] _cell_length_b [7.6930] _cell_length_c [14.6966] _cel...

7.209

0.0

0.7658

0.0

MP

Si(GeN2)2

data_[Si8Ge16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1450] _cell_length_b [8.1450] _cell_length_c [8.1450] _c...

1.66

0.205

0.4148

0.1589

MP

Li2Mn2F7

data_[Li8Mn8F28] 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 [C2/c] _cell_length_a [6.3679] _cell_length_b [8.7906] _cell_length_c [9.8223] _cel...

0.177

0.106

0.0989

0.0971

MP

La2GeS5

data_[La8Ge4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7154] _cell_length_b [12.8151] _cell_length_c [7.9688] _...

1.968

0.0

0.4516

0.0

MP

LiCaP3H8O13

data_[Li2Ca2P6H16O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 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 [...

5.36

0.036

0.6906

0.042

MP

Mn(CN)2

data_[Mn2C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.1178] _cell_length_b [6.1178] _cell_length_c [6.1178] _cell_...

1.542

0.35

0.3994

0.2325

MP

Rb2NdCl5

data_[Rb8Nd4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.6258] _cell_length_b [8.9203] _cell_length_c [8.3607] _...

4.796

0.0

0.6627

0.0

MP

RbYMg14O16

data_[Rb1Y1Mg14O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4961] _cell_length_b [8.715...

0.363

0.236

0.1653

0.176

MP

Li4Cu(PO4)2

data_[Li16Cu4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2730] _cell_length_b [10....

0.069

0.026

0.0484

0.0325

MP

Rb2MnF6

data_[Rb8Mn4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7070] _cell_length_b [8.7070] _cell_length_c [8.7070] _ce...

3.304

0.001

0.5713

0.0024

MP

Rb3Bi2I9

data_[Rb12Bi8I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6175] _cell_length_b [14.8773] _cell_length_c [21.9317] _...

2.346

0.017

0.491

0.0232

MP

SmMgCrS4

data_[Sm4Mg4Cr4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5578] _cell_length_b [7.75...

0.79

0.112

0.2739

0.1012

MP

Na2S2O5

data_[Na16S16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [9.3164] _cell_length_b [5.5202] _cell_length_c [23.2280] _...

3.301

0.061

0.5711

0.0635

MP

CaV4(CoO4)3

data_[Ca2V8Co6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4646] _cell_length_b [7.509...

0.723

0.114

0.2594

0.1026

MP

LiCaCrF6

data_[Li2Ca2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1945] _cell_length_b [5.1...

3.788

0.0

0.6044

0.0

MP

CoH18C6SO10

data_[Co4H72C24S4O40] 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 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

1.433

0.541

0.3843

0.3114

MP

Pr7(IO6)3

data_[Pr14I6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [17.0014] _cell_length_b [17.0014] _cell_length_c [4.2264] _...

1.171

0.469

0.3444

0.2835

MP

KC(NO2)3

data_[K8C8N24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [I-42d] _cell_length_a [11.6350] _cell_length_b [11.6350...

2.163

0.442

0.4726

0.2725

MP

LiP(HO2)2

data_[Li4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [6.3938] _cell_length_b [7.7020...

5.855

0.0

0.7129

0.0

MP

LiSbSe2

data_[Li1Sb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0809] _cell_length_b [4.0809] _cell_length_c [5.5836] _...

0.334

0.044

0.156

0.0492

MP

CrFeH18(NF)6

data_[Cr4Fe4H72N24F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a...

4.033

0.058

0.6198

0.061

MP

AgS8N9(ClO6)2

data_[Ag4S32N36Cl8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 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 [I-42d] _cell_length_...

0.085

0.92

0.0569

0.4326

MP

CsCdN

data_[Cs4Cd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1267] _cell_length_b [3.9263] _cell_length_c [7.3812] _cel...

0.423

0.389

0.1834

0.25

MP

Mg3Si4(MoO7)2

data_[Mg12Si16Mo8O56] 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 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 [17.3399] _cell_length_b [7...

1.475

0.134

0.3902

0.1159

MP

Li3Ti2(CoO4)2

data_[Li3Ti2Co2O8] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9095] _cell_length_b [5.9122...

0.681

0.094

0.25

0.0886

MP

H12PdC4(NO5)2

data_[H24Pd2C8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...

2.217

0.078

0.4782

0.0768

MP

Mn2Sb3I3O5

data_[Mn4Sb6I6O10] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5097] _cell_length_b [10.3244...

2.018

0.0

0.4571

0.0

MP

Ca2Al2Si(HO4)2

data_[Ca16Al16Si8H16O64] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_lengt...

4.745

0.0

0.66

0.0

MP

Sn4OF6

data_[Sn16O4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.1276] _cell_length_b [10.9339] _cell_length_c [16.583...

3.203

0.003

0.5638

0.0058

MP

Tl9SbTe6

data_[Tl54Sb6Te36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [8.9851] _cell_length_b [8.9851] _cell_length_c [40.6779] ...

0.704

0.004

0.2552

0.0073

MP

Li7Mn2(CoO4)3

data_[Li7Mn2Co3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.9569] _cell_length_b [2.9089...

0.08

0.097

0.0543

0.0907

MP

Li3Co(NO2)6

data_[Li9Co3N18O36] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7332] _cell_length_b [7.733...

2.436

0.111

0.4996

0.1005

MP

AsSXeNF10

data_[As8S8Xe8N8F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 Xe 2.6000 2.16 0.6200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [26...

2.548

0.285

0.51

0.2014

MP

H2CS3

data_[H24C12S36] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.5047] _cell_length_b [6.1502] _cell_length_c [19.5984] _c...

2.006

0.178

0.4558

0.1432

MP

Cr3TeO8

data_[Cr6Te2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.9801] _cell_length_b [5.9801] _cell_length_c [9.1802] _c...

0.431

0.091

0.1858

0.0864

MP

Cs2NaYF6

data_[Cs8Na4Y4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [Fm-3m] _cell_length_a [9.2014] _cell_length_b [9.201...

6.864

0.0

0.7533

0.0

MP

XeO3

data_[Xe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Xe 2.6000 2.16 0.6200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5313] _cell_length_b [6.1550] _cell_length_c [8.2502] _cell_angle_alpha [90.0000] _cel...

2.131

0.957

0.4693

0.4427

MP

HoIO

data_[Ho6I6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9148] _cell_length_b [3.9148] _cell_length_c [32.9376] _cell_...

2.223

0.07

0.4788

0.0706

MP

NaFe4(MoO4)5

data_[Na2Fe8Mo10O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0486] _cell_length_b [7.14...

1.301

0.001

0.3649

0.0024

MP

MgCuPd2

data_[Mg2Cu2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7781] _cell_length_b [11.0076] _cell_length_c [15.5559] _...

0.254

2.231

0.1286

0.6917

MP

CaAl2SiO6

data_[Ca4Al8Si4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3381] _cell_length_b [8.7393...

4.619

0.017

0.6533

0.0232

MP

K4Zr3Te17

data_[K16Zr12Te68] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4100] _cell_length_b [30.9581] _cell_length_c [11.950...

0.856

0.235

0.2874

0.1754

MP

GdH9C5(NO4)2

data_[Gd2H18C10N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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_name_H-M [C2] _cell_length_a [11...

3.035

0.118

0.551

0.1053

MP

RbLa(ClO)4

data_[Rb2La2Cl8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [7.2881] _cell_length_b [8...

1.498

0.593

0.3934

0.3304

MP

NaYTiNbO6F

data_[Na4Y4Ti4Nb4O24F4] 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 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

2.851

0.055

0.5362

0.0585

MP

Gd2MoO6

data_[Gd16Mo8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 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 [16.6822] _cell_length_b [11.3017] _cell_length_c [5.4771] _...

2.175

0.0

0.4738

0.0

MP

ZnHg3Se3Br2

data_[Zn2Hg6Se6Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6734] _cell_length_b [9.66...

0.793

0.165

0.2745

0.1354

MP

MnO2

data_[Mn6O12] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5618] _cell_length_b [2.9325] _cell_length_c [4.6666] _cell_angle_alpha [90.0000] _cell_a...

0.541

0.0

0.2159

0.0

MP

Fe3(OF2)2

data_[Fe6O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P1] _cell_length_a [4.7852] _cell_length_b [5.7229] _cell_length_c [7.8727] _cell_ang...

0.318

0.101

0.1508

0.0936

MP

RbYP2O7

data_[Rb4Y4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 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 [7.8783] _cell_length_b [11.100...

5.168

0.0

0.6814

0.0

MP

CaH4Se2O9

data_[Ca4H16Se8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9108] _cell_length_b [15....

3.339

0.009

0.5738

0.014

MP

LiCdIn2

data_[Li2Cd2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.4016] _cell_length_b [11.9281] _cell_length_c [16.8870] ...

0.102

1.14

0.0654

0.4893

MP

Ca2Fe3Si3O14

data_[Ca8Fe12Si12O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0518] _cell_length_b [6...

0.025

0.107

0.0219

0.0978

MP

SmYO3

data_[Sm4Y4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.0096] _cell_length_b [5.8791] _cell_length_c [8.5086] _cel...

4.285

0.064

0.6347

0.0659

MP

ReH22C4S4N8Cl8O3

data_[Re4H88C16S16N32Cl32O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000...

1.349

0.085

0.3721

0.082

MP

PrSO

data_[Pr8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [13.1598] _cell_length_b [5.9076] _cell_length_c [5.9024] _cell_...

1.409

0.0

0.3808

0.0

MP

LiCoCuF6

data_[Li2Co2Cu2F12] 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 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.6133] _cell_length_b [4....

0.062

0.013

0.0446

0.0188

MP

CsIOF4

data_[Cs4I4O4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3303] _cell_length_b [6.1536] ...

4.951

0.0

0.6707

0.0

MP

RbBr

data_[Rb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0279] _cell_length_b [7.0279] _cell_length_c [7.0279] _cell_angle_alpha [90.0000] _cell_...

4.192

0.0

0.6293

0.0

MP

MoSe2

data_[Mo2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.3269] _cell_length_b [3.3269] _cell_length_c [25.4514] _cell_angle_alpha [90.0000] _cell...

1.425

0.008

0.3831

0.0128

MP

Dy2Sn2O7

data_[Dy16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4976] _cell_length_b [10.4976] _cell_length_c [10.4976...

2.712

0.0

0.5245

0.0

MP

Zn4SO13

data_[Zn8S2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [8.0924] _cell_length_b [8.2345] _cell_length_c [10.0076] _cell_...

0.045

0.73

0.0347

0.3764

MP

NaFeAsCO7

data_[Na2Fe2As2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a...

0.096

0.049

0.0624

0.0535

MP

VF4

data_[V4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5486] _cell_length_b [5.0807] _cell_length_c [7.5311] _cell_angle_alpha [90.0000] _cell_an...

1.701

0.016

0.42

0.0221

MP

CuC2S2(OF)6

data_[Cu1C2S2O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [4.87...

0.243

0.177

0.1246

0.1426

MP

Ba4I6O

data_[Ba8I12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.0698] _cell_length_b [11.0698] _cell_length_c [8.6263] _c...

3.979

0.0

0.6165

0.0

MP

Na6Ca3MnC6(O9F)2

data_[Na6Ca3Mn1C6O18F2] 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 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_...

4.437

0.0

0.6434

0.0

MP

K8Zr6BBr20

data_[K32Zr24B4Br80] 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 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [16.5224] _cell_length_b [16...

0.055

0.0

0.0406

0.0

MP

Na2LiN

data_[Na4Li2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0809] _cell_length_b [4.0809] _cell_length_c [6.1296] _ce...

0.427

0.375

0.1846

0.2438

MP

TeH20C6(NCl3)2

data_[Te4H80C24N8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a...

3.152

0.061

0.56

0.0635

MP

Li4Mn5O12

data_[Li16Mn20O48] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.2700] _cell_length_b [8.2410] _cell_length_c [13.0212] _...

1.011

0.0

0.3169

0.0

MP

CuBiPbS3

data_[Cu4Bi4Pb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.8506] _cell_length_b [4.0...

0.614

0.009

0.2342

0.014

MP

Hg4OF6

data_[Hg8O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.9268] _cell_length_b [7.9268] _cell_length_c [6.1682] _cel...

0.204

0.0

0.1098

0.0

MP

La2CdHg

data_[La4Cd2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.7358] _cell_length_b [12.1905] _cell_length_c [17.9230] ...

0.04

2.213

0.0316

0.6891

MP

Na6WN4

data_[Na12W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [7.5286] _cell_length_b [7.5286] _cell_length_c [5.8196] _c...

1.247

0.0

0.3565

0.0

MP

Ce3Th4O14

data_[Ce6Th8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4250] _cell_length_b [5.5588] _cell_length_c [8.7892] _ce...

1.931

0.006

0.4474

0.0101

MP

Ba3Mo2(P2O9)2

data_[Ba6Mo4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 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 [4.9268] _cell_length_b [9.3659]...

2.391

0.0

0.4953

0.0

MP

EuP7

data_[Eu4P28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7102] _cell_length_b [5.7560] _cell_length_c [13.3802] _cell_angle_alpha [90.0000] _cel...

0.376

0.0

0.1693

0.0

MP

Lu2Ge2O7

data_[Lu8Ge8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [6.7606] _cell_length_b [6.7606] _cell_length_c [12.2955]...

3.707

0.0

0.5991

0.0

MP

VCdCoO5

data_[V4Cd4Co4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0080] _cell_length_b [5.9409...

1.537

0.072

0.3987

0.0722

MP

BeH14(I2O9)2

data_[Be4H56I16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8879] _cell_length_b [24.874...

3.318

0.0

0.5723

0.0

MP

CdTe

data_[Cd3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.6247] _cell_length_b [4.6247] _cell_length_c [10.5000] _cell_angle_alpha [90.0000] _cel...

0.022

0.113

0.0198

0.1019

MP

ZnS

data_[Zn21S21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8592] _cell_length_b [3.8592] _cell_length_c [66.1352] _cell_angle_alpha [90.0000] _cell_a...

2.04

0.013

0.4595

0.0188

MP

V3(O2F)2

data_[V3O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [5.0957] _cell_length_b [5.1162] _cell_length_c [5.5711] _cell_angle...

1.252

0.083

0.3573

0.0805

MP

CdCl2

data_[Cd1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1181] _cell_length_b [4.1181] _cell_length_c [5.7176] _cell_angle_alpha [90.0000] _cell_...

3.136

0.096

0.5588

0.09

MP

CdSnF6

data_[Cd3Sn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5222] _cell_length_b [5.5222] _cell_length_c [14.9193] _cel...

3.857

0.0

0.6088

0.0

MP

Cs3NaPb4

data_[Cs12Na4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3888] _cell_length_b [17.7905] _cell_length_c [11.3619]...

0.475

0.0

0.1982

0.0

MP

Li4CrF6

data_[Li48Cr12F72] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.0264] _cell_length_b [9.1189] _cell_length_c [10.4629] _c...

2.58

0.057

0.5128

0.0602

MP

CoRe2(MoS4)2

data_[Co2Re4Mo4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.8098] _cell_length_b [6.86...

0.061

0.079

0.044

0.0775

MP

Cs2Li3F5

data_[Cs4Li6F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0504] _cell_length_b [4.1346] _cell_length_c [20.4127] _ce...

5.702

0.091

0.7062

0.0864

MP

Pr6CoBr10

data_[Pr6Co1Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6893] _cell_length_b [9.4334] _cell_length_c [9.6083] _ce...

0.098

0.0

0.0634

0.0