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	CO2	data_[C24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.2384] _cell_length_b [10.2384] _cell_length_c [12.6223] _cell_angle_alpha [90.0000] _cell_...	6.497	0.007	0.7393	0.0115
MP	Na7V(W3O19)2	data_[Na7V1W6O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9993] _cell_length_b [10.8366] _...	0.299	0.644	0.1444	0.3481
MP	C2S2NCl3	data_[C8S8N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_name_H-M [P2_12_12_1] _cell_length_a [6.0899] _cell_length_b [10...	1.273	0.212	0.3606	0.1628
MP	NbH12C4NO13	data_[Nb2H24C8N2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [P2_1/m] _cell_length_a ...	0.032	0.438	0.0266	0.2708
MP	CsBeAsO4	data_[Cs4Be4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.5520] _cell_length_b [8....	3.881	0.0	0.6103	0.0
MP	UO3	data_[U16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9787] _cell_length_b [6.9787] _cell_length_c [20.2062] _cell_angle_alpha [90.0000] _cel...	1.885	0.082	0.4421	0.0798
MP	Ba2Sc2O5	data_[Ba8Sc8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9914] _cell_length_b [16.5316] _cell_length_c [6.1343] _ce...	3.022	0.017	0.55	0.0232
MP	CsK2TlF6	data_[Cs4K8Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9225] _cell_length_b [9.922...	3.584	0.134	0.5909	0.1159
MP	LiCrPO4	data_[Li4Cr4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.8028] _cell_length_b [10.302...	2.488	0.006	0.5045	0.0101
MP	Li3BO3	data_[Li12B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3151] _cell_length_b [9.2647] _cell_length_c [8.3956] _ce...	5.147	0.0	0.6804	0.0
MP	Li3Nb2Fe3O10	data_[Li3Nb2Fe3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2606] _cell_length_b [5.3597...	1.626	0.053	0.4105	0.0569
MP	LiTiAu2	data_[Li2Ti2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2861] _cell_length_b [10.7274] _cell_length_c [15.2073] ...	0.251	1.781	0.1275	0.62
MP	MgSiO3	data_[Mg8Si8O24] 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 [P2/c] _cell_length_a [9.4067] _cell_length_b [8.8964] _cell_length_c [5.2287] _cel...	4.5	0.022	0.6469	0.0285
MP	ScCuAu2	data_[Sc2Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0074] _cell_length_b [11.3611] _cell_length_c [16.0469] ...	0.032	1.985	0.0266	0.6541
MP	CaTi4(PO4)6	data_[Ca3Ti12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 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 [8.5618] _cell_length_b [8.561...	2.711	0.0	0.5244	0.0
MP	Na6Ti2O7	data_[Na36Ti12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6903] _cell_length_b [10.0051] _cell_length_c [11.1793]...	2.597	0.079	0.5144	0.0775
MP	Na5Mn2P2(CO7)2	data_[Na10Mn4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8...	0.107	0.008	0.0678	0.0128
MP	Pr2InCuSe5	data_[Pr8In4Cu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1623] _cell_length_b [4...	0.569	0.008	0.223	0.0128
MP	CaMg30SnO32	data_[Ca1Mg30Sn1O32] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6377] _cell_length_b [8...	1.885	0.068	0.4421	0.069
MP	Sr2ZrMnO6	data_[Sr8Zr4Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0264] _cell_length_b [8.0...	1.506	0.005	0.3945	0.0088
MP	Li4CrO5	data_[Li16Cr4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0099] _cell_length_b [8.8694] _cell_length_c [8.9156] _cel...	1.387	0.051	0.3777	0.0552
MP	Sb2OsC4(OF3)4	data_[Sb8Os4C16O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...	3.669	0.057	0.5966	0.0602
MP	LiGaGeO4	data_[Li18Ga18Ge18O72] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1617] _cell_length_b [1...	2.904	0.013	0.5405	0.0188
MP	TaAgF6	data_[Ta2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.1183] _cell_length_b [5.1183] _cell_length_c [9.7078] ...	3.555	0.0	0.589	0.0
MP	Na3WN3	data_[Na24W8N24] 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 [Cc] _cell_length_a [13.8793] _cell_length_b [11.1008] _cell_length_c [6.4431] _cell...	1.846	0.0	0.4376	0.0
MP	Mn2BiPO6	data_[Mn8Bi4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3274] _cell_length_b [5.441...	1.998	0.0	0.4549	0.0
MP	Na4CaTa4TiO15	data_[Na16Ca4Ta16Ti4O60] 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 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...	2.09	0.011	0.4649	0.0164
MP	Sr5Sb3	data_[Sr20Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5168] _cell_length_b [10.1037] _cell_length_c [8.8233] _cell_angle_alpha [90.0000] _ce...	0.091	0.001	0.0599	0.0024
MP	Zr2Te4Cl2O11	data_[Zr4Te8Cl4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9330] _cell_length_b [9.706...	3.164	0.0	0.5609	0.0
MP	RbMnCl3O2	data_[Rb4Mn4Cl12O8] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [9.2917] _cell_length_b [7.05...	0.484	0.529	0.2007	0.3069
MP	Ho2B3O8	data_[Ho8B12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.8926] _cell_length_b [4.3624] _cell_length_c [8.8949] _cel...	0.114	0.063	0.0711	0.0651
MP	ZnCdB2O5	data_[Zn4Cd4B8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [3.4776] _cell_length_b [...	2.741	0.021	0.5269	0.0275
MP	KDy2F7	data_[K8Dy16F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.4670] _cell_length_b [8.0861] _cell_length_c [12.0613] _cell...	6.769	0.0	0.7497	0.0
MP	NaPrS2	data_[Na3Pr3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1663] _cell_length_b [4.1663] _cell_length_c [20.0817] _cel...	2.181	0.0	0.4745	0.0
MP	LiH6NO6	data_[Li4H24N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.9391] _cell_length_b [12.6856...	3.272	0.01	0.5689	0.0152
MP	Na4Th(WO4)4	data_[Na16Th4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.6767] _cell_length_b [1...	4.685	0.022	0.6569	0.0285
MP	Sr3(CoO3)2	data_[Sr12Co8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8388] _cell_length_b [9.6038] _cell_length_c [7.0193] _ce...	0.581	0.033	0.2261	0.0392
MP	GaBiN2	data_[Ga4Bi4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6691] _cell_length_b [6.5351] _cell_length_c [5.8176] _ce...	1.082	0.332	0.3294	0.2241
MP	BaPbF6	data_[Ba3Pb3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7389] _cell_length_b [7.7389] _cell_length_c [7.7259] _cel...	2.893	0.0	0.5396	0.0
MP	SnF4	data_[Sn2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1584] _cell_length_b [4.1584] _cell_length_c [8.3675] _cell_angle_alpha [90.0000] _cell_a...	3.115	0.0	0.5572	0.0
MP	Te10Mo3I10	data_[Te20Mo6I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.1909] _cell_length_b [11.2303] _cell_length_c [18.1455] _...	1.188	0.048	0.3471	0.0526
MP	CdHgAsBr	data_[Cd4Hg4As4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [11.0642] _cell_length_b [4....	1.003	0.0	0.3154	0.0
MP	Li2Fe3F8	data_[Li6Fe9F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1684] _cell_length_b [6.1684] _cell_length_c [15.3478] _ce...	3.05	0.081	0.5522	0.079
MP	Sr4SeS3	data_[Sr8Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3770] _cell_length_b [4.3340] _cell_length_c [7.5113] _cel...	2.375	0.005	0.4938	0.0088
MP	K3Ta3Si2O13	data_[K6Ta6Si4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.2053] _cell_length_b [9.205...	2.969	0.0	0.5458	0.0
MP	EuIn2(GeIr)4	data_[Eu2In4Ge8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.0136] _cell_length_b [7....	0.127	0.0	0.0772	0.0
MP	Dy3S3N	data_[Dy12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9391] _cell_length_b [3.8292] _cell_length_c [12.9031] _ce...	1.395	0.0	0.3788	0.0
MP	Al5HO8	data_[Al10H2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3mc] _cell_length_a [5.6331] _cell_length_b [5.6331] _cell_length_c [8.8468] _ce...	0.031	0.008	0.0259	0.0128
MP	ErP4HO12	data_[Er4P16H4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.7961] _cell_length_b [7.22...	5.555	0.0	0.6996	0.0
MP	Sr3Nd4O9	data_[Sr12Nd16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.7195] _cell_length_b [7.2302] _cell_length_c [13.2699] _c...	3.977	0.06	0.6163	0.0626
MP	TiNb6Tl2O18	data_[Ti2Nb12Tl4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.3265] _cell_length_b [7.68...	2.598	0.0	0.5145	0.0
MP	K3MnPCO7	data_[K6Mn2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...	3.575	0.0	0.5903	0.0
MP	Ba3CaO4	data_[Ba3Ca1O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4788] _cell_length_b [5.4788] _cell_length_c [5.4788] _cel...	2.11	0.128	0.467	0.112
MP	Rb2Be2O3	data_[Rb8Be8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9647] _cell_length_b [5.4035] _cell_length_c [7.7855] _ce...	2.455	0.0	0.5014	0.0
MP	K2Hg3Se4	data_[K8Hg12Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.2340] _cell_length_b [6.9990] _cell_length_c [14.4447] _...	1.109	0.0	0.334	0.0
MP	RbHF2	data_[Rb4H4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.9724] _cell_length_b [5.9724] _cell_length_c [7.3451] _cell...	6.45	0.0	0.7374	0.0
MP	MoO2	data_[Mo3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1972] _cell_length_b [3.1972] _cell_length_c [14.2472] _cell_angle_alpha [90.0000] _cell_an...	0.914	0.251	0.2988	0.1839
MP	MnB2P3H10N2ClO13	data_[Mn4B8P12H40N8Cl4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1...	4.401	0.002	0.6413	0.0042
MP	Sr6Ti3FeO14	data_[Sr12Ti6Fe2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [5.5811] _cell_length_b [5.5...	0.003	0.002	0.004	0.0042
MP	Na4Cd3H2(C2O7)2	data_[Na8Cd6H4C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...	2.666	0.0	0.5205	0.0
MP	Na2Li4Mn2C4SO16	data_[Na16Li32Mn16C32S8O128] 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 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...	3.937	0.055	0.6139	0.0585
MP	Li2Co2Si2O7	data_[Li8Co8Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4666] _cell_length_b [13...	2.848	0.048	0.5359	0.0526
MP	Mn3(AgO2)4	data_[Mn12Ag16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8888] _cell_length_b [9.2553] _cell_length_c [9.2782] _cel...	0.496	0.041	0.204	0.0465
MP	Cs2InAgF6	data_[Cs8In4Ag4F24] 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 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2498] _cell_length_b [9.2...	2.189	0.0	0.4753	0.0
MP	LiMn4(PO4)3	data_[Li4Mn16P12O48] 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 [C2/c] _cell_length_a [12.2066] _cell_length_b [13....	1.674	0.067	0.4166	0.0682
MP	Mg30ZnCdO32	data_[Mg30Zn1Cd1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5666] _cell_length_b [8...	3.691	0.017	0.5981	0.0232
MP	CsAgSe4	data_[Cs4Ag4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.9252] _cell_length_b [9.4920] _cell_length_c [14.4...	1.267	0.0	0.3596	0.0
MP	NaHg2Sb	data_[Na2Hg4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.0882] _cell_length_b [12.3103] _cell_length_c [17.3875] ...	0.176	0.735	0.0985	0.378
MP	Os2Pt(CO)10	data_[Os4Pt2C20O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1447] _cell_length_b [9.1185...	2.6	0.222	0.5146	0.1684
MP	TlBr2	data_[Tl8Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [8.1568] _cell_length_b [10.7911] _cell_length_c [10.9062] _cell_angle_alpha [90.0000] _cel...	1.792	0.0	0.4312	0.0
MP	Sm7(BrO6)3	data_[Sm14Br6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [15.6630] _cell_length_b [15.6630] _cell_length_c [4.2529]...	0.355	0.528	0.1628	0.3065
MP	Li4MnV3(P2O7)4	data_[Li4Mn1V3P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4....	0.527	0.001	0.2122	0.0024
MP	Na5Fe2P2(CO7)2	data_[Na10Fe4P4C4O28] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5...	1.159	0.015	0.3424	0.021
MP	Li2TbF6	data_[Li8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9252] _cell_length_b [4.3439] _cell_length_c [12.2748] _...	0.323	0.065	0.1524	0.0667
MP	Ba2Fe3F10	data_[Ba8Fe12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0914] _cell_length_b [6.3158] _cell_length_c [18.8736] ...	3.479	0.01	0.5837	0.0152
MP	TlB5O8	data_[Tl8B40O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.6702] _cell_length_b [12.0602] _cell_length_c [14.9556] _ce...	5.357	0.0	0.6904	0.0
MP	CaZrF6	data_[Ca4Zr4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6282] _cell_length_b [8.6282] _cell_length_c [8.6282] _ce...	6.654	0.012	0.7454	0.0176
MP	Bi12Pb2Cl6O17	data_[Bi24Pb4Cl12O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [30.3158] _cell_length_b [3.9...	1.029	0.058	0.3201	0.061
MP	PuH8(SO6)2	data_[Pu4H32S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6693] _cell_length_b [11.143...	0.149	0.0	0.087	0.0
MP	SiO2	data_[Si16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.5447] _cell_length_b [10.4191] _cell_length_c [8.8920] _cell_angle_alpha [90.0000] _cel...	5.615	0.011	0.7023	0.0164
MP	CaP2(HO)4	data_[Ca4P8H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [15.2519] _cell_length_b [5.7325...	5.59	0.0	0.7012	0.0
MP	Ba4Fe3(S3F2)2	data_[Ba16Fe12S24F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8137] _cell_length_b [19...	1.231	0.146	0.354	0.1236
MP	Te(CF4)2	data_[Te12C24F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.4791] _cell_length_b [9.9800] _cell_length_c [9.1849] _ce...	4.423	0.245	0.6426	0.1808
MP	ReC5ClO5	data_[Re4C20Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7627] _cell_length_b [11.7...	2.635	0.178	0.5177	0.1432
MP	RbGdO2	data_[Rb3Gd3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5734] _cell_length_b [3.5734] _cell_length_c [19.7321] _cel...	3.004	0.0	0.5485	0.0
MP	Rb2LiDyBr6	data_[Rb8Li4Dy4Br24] 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 Dy 1.2200 1.7500 1.1310 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0824] _cell_length_b [...	4.144	0.0	0.6265	0.0
MP	Pr2ThS5	data_[Pr8Th4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1007] _cell_length_b [8.2849] _cell_length_c [7.5980] _ce...	1.381	0.0	0.3768	0.0
MP	BaMg2V2O8	data_[Ba8Mg16V16O64] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [12.6069] _cell_length_b ...	3.579	0.0	0.5906	0.0
MP	Li6MnFe5(BO3)6	data_[Li12Mn2Fe10B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_...	2.846	0.006	0.5358	0.0101
MP	InAsH2O5	data_[In2As2H4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 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 [5.6090] _cell_length_b [5.7597]...	2.124	0.0	0.4685	0.0
MP	Li3Mn2(FeO4)2	data_[Li3Mn2Fe2O8] 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 [P-1] _cell_length_a [5.8088] _cell_length_b [5.8783...	0.332	0.101	0.1554	0.0936
MP	RbPb2Br5	data_[Rb4Pb8Br20] 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 [I4/mcm] _cell_length_a [8.5704] _cell_length_b [8.5704] _cell_length_c [15.3641]...	3.041	0.008	0.5515	0.0128
MP	CsVN2	data_[Cs8V8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4034] _cell_length_b [8.4034] _cell_length_c [8.4034] _cell...	0.503	0.0	0.2058	0.0
MP	HgI2	data_[Hg16I32] 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 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.1669] _cell_length_b [9.1669] _cell_length_c [26.4363] _cell_angle_alpha [90.0000] _c...	1.349	0.001	0.3721	0.0024
MP	Zn(CO2)2	data_[Zn2C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3844] _cell_length_b [5.3117] _cell_length_c [6.3235] _cell...	3.203	0.059	0.5638	0.0618
MP	Na2(CoO2)3	data_[Na48Co72O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.1775] _cell_length_b [10.1775] _cell_length_c [33.5118...	0.013	0.118	0.013	0.1053
MP	YZr5Si5PO24	data_[Y4Zr20Si20P4O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a...	3.942	0.014	0.6142	0.0199
MP	Li6V2C4SO16	data_[Li48V16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a...	3.059	0.072	0.5529	0.0722
MP	Zn(BH4)2	data_[Zn4B8H32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_122] _cell_length_a [7.0172] _cell_length_b [7.0172] _cell_length_c [12.2043] _ce...	4.644	0.0	0.6547	0.0
MP	RbCoH24(C7N4)2	data_[Rb2Co2H48C28N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a...	4.274	0.211	0.6341	0.1623

MP

CO2

data_[C24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.2384] _cell_length_b [10.2384] _cell_length_c [12.6223] _cell_angle_alpha [90.0000] _cell_...

6.497

0.007

0.7393

0.0115

MP

Na7V(W3O19)2

data_[Na7V1W6O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9993] _cell_length_b [10.8366] _...

0.299

0.644

0.1444

0.3481

MP

C2S2NCl3

data_[C8S8N4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_name_H-M [P2_12_12_1] _cell_length_a [6.0899] _cell_length_b [10...

1.273

0.212

0.3606

0.1628

MP

NbH12C4NO13

data_[Nb2H24C8N2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [P2_1/m] _cell_length_a ...

0.032

0.438

0.0266

0.2708

MP

CsBeAsO4

data_[Cs4Be4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [9.5520] _cell_length_b [8....

3.881

0.0

0.6103

0.0

MP

UO3

data_[U16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9787] _cell_length_b [6.9787] _cell_length_c [20.2062] _cell_angle_alpha [90.0000] _cel...

1.885

0.082

0.4421

0.0798

MP

Ba2Sc2O5

data_[Ba8Sc8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9914] _cell_length_b [16.5316] _cell_length_c [6.1343] _ce...

3.022

0.017

0.55

0.0232

MP

CsK2TlF6

data_[Cs4K8Tl4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9225] _cell_length_b [9.922...

3.584

0.134

0.5909

0.1159

MP

LiCrPO4

data_[Li4Cr4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.8028] _cell_length_b [10.302...

2.488

0.006

0.5045

0.0101

MP

Li3BO3

data_[Li12B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3151] _cell_length_b [9.2647] _cell_length_c [8.3956] _ce...

5.147

0.0

0.6804

0.0

MP

Li3Nb2Fe3O10

data_[Li3Nb2Fe3O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2606] _cell_length_b [5.3597...

1.626

0.053

0.4105

0.0569

MP

LiTiAu2

data_[Li2Ti2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2861] _cell_length_b [10.7274] _cell_length_c [15.2073] ...

0.251

1.781

0.1275

0.62

MP

MgSiO3

data_[Mg8Si8O24] 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 [P2/c] _cell_length_a [9.4067] _cell_length_b [8.8964] _cell_length_c [5.2287] _cel...

4.5

0.022

0.6469

0.0285

MP

ScCuAu2

data_[Sc2Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.0074] _cell_length_b [11.3611] _cell_length_c [16.0469] ...

0.032

1.985

0.0266

0.6541

MP

CaTi4(PO4)6

data_[Ca3Ti12P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 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 [8.5618] _cell_length_b [8.561...

2.711

0.0

0.5244

0.0

MP

Na6Ti2O7

data_[Na36Ti12O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6903] _cell_length_b [10.0051] _cell_length_c [11.1793]...

2.597

0.079

0.5144

0.0775

MP

Na5Mn2P2(CO7)2

data_[Na10Mn4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8...

0.107

0.008

0.0678

0.0128

MP

Pr2InCuSe5

data_[Pr8In4Cu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1623] _cell_length_b [4...

0.569

0.008

0.223

0.0128

MP

CaMg30SnO32

data_[Ca1Mg30Sn1O32] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6377] _cell_length_b [8...

1.885

0.068

0.4421

0.069

MP

Sr2ZrMnO6

data_[Sr8Zr4Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0264] _cell_length_b [8.0...

1.506

0.005

0.3945

0.0088

MP

Li4CrO5

data_[Li16Cr4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0099] _cell_length_b [8.8694] _cell_length_c [8.9156] _cel...

1.387

0.051

0.3777

0.0552

MP

Sb2OsC4(OF3)4

data_[Sb8Os4C16O16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length...

3.669

0.057

0.5966

0.0602

MP

LiGaGeO4

data_[Li18Ga18Ge18O72] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1617] _cell_length_b [1...

2.904

0.013

0.5405

0.0188

MP

TaAgF6

data_[Ta2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.1183] _cell_length_b [5.1183] _cell_length_c [9.7078] ...

3.555

0.0

0.589

0.0

MP

Na3WN3

data_[Na24W8N24] 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 [Cc] _cell_length_a [13.8793] _cell_length_b [11.1008] _cell_length_c [6.4431] _cell...

1.846

0.0

0.4376

0.0

MP

Mn2BiPO6

data_[Mn8Bi4P4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3274] _cell_length_b [5.441...

1.998

0.0

0.4549

0.0

MP

Na4CaTa4TiO15

data_[Na16Ca4Ta16Ti4O60] 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 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length...

2.09

0.011

0.4649

0.0164

MP

Sr5Sb3

data_[Sr20Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5168] _cell_length_b [10.1037] _cell_length_c [8.8233] _cell_angle_alpha [90.0000] _ce...

0.091

0.001

0.0599

0.0024

MP

Zr2Te4Cl2O11

data_[Zr4Te8Cl4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9330] _cell_length_b [9.706...

3.164

0.0

0.5609

0.0

MP

RbMnCl3O2

data_[Rb4Mn4Cl12O8] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [9.2917] _cell_length_b [7.05...

0.484

0.529

0.2007

0.3069

MP

Ho2B3O8

data_[Ho8B12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.8926] _cell_length_b [4.3624] _cell_length_c [8.8949] _cel...

0.114

0.063

0.0711

0.0651

MP

ZnCdB2O5

data_[Zn4Cd4B8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [3.4776] _cell_length_b [...

2.741

0.021

0.5269

0.0275

MP

KDy2F7

data_[K8Dy16F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.4670] _cell_length_b [8.0861] _cell_length_c [12.0613] _cell...

6.769

0.0

0.7497

0.0

MP

NaPrS2

data_[Na3Pr3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1663] _cell_length_b [4.1663] _cell_length_c [20.0817] _cel...

2.181

0.0

0.4745

0.0

MP

LiH6NO6

data_[Li4H24N4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.9391] _cell_length_b [12.6856...

3.272

0.01

0.5689

0.0152

MP

Na4Th(WO4)4

data_[Na16Th4W16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.6767] _cell_length_b [1...

4.685

0.022

0.6569

0.0285

MP

Sr3(CoO3)2

data_[Sr12Co8O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8388] _cell_length_b [9.6038] _cell_length_c [7.0193] _ce...

0.581

0.033

0.2261

0.0392

MP

GaBiN2

data_[Ga4Bi4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6691] _cell_length_b [6.5351] _cell_length_c [5.8176] _ce...

1.082

0.332

0.3294

0.2241

MP

BaPbF6

data_[Ba3Pb3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7389] _cell_length_b [7.7389] _cell_length_c [7.7259] _cel...

2.893

0.0

0.5396

0.0

MP

SnF4

data_[Sn2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1584] _cell_length_b [4.1584] _cell_length_c [8.3675] _cell_angle_alpha [90.0000] _cell_a...

3.115

0.0

0.5572

0.0

MP

Te10Mo3I10

data_[Te20Mo6I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.1909] _cell_length_b [11.2303] _cell_length_c [18.1455] _...

1.188

0.048

0.3471

0.0526

MP

CdHgAsBr

data_[Cd4Hg4As4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [11.0642] _cell_length_b [4....

1.003

0.0

0.3154

0.0

MP

Li2Fe3F8

data_[Li6Fe9F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1684] _cell_length_b [6.1684] _cell_length_c [15.3478] _ce...

3.05

0.081

0.5522

0.079

MP

Sr4SeS3

data_[Sr8Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3770] _cell_length_b [4.3340] _cell_length_c [7.5113] _cel...

2.375

0.005

0.4938

0.0088

MP

K3Ta3Si2O13

data_[K6Ta6Si4O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.2053] _cell_length_b [9.205...

2.969

0.0

0.5458

0.0

MP

EuIn2(GeIr)4

data_[Eu2In4Ge8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.0136] _cell_length_b [7....

0.127

0.0

0.0772

0.0

MP

Dy3S3N

data_[Dy12S12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9391] _cell_length_b [3.8292] _cell_length_c [12.9031] _ce...

1.395

0.0

0.3788

0.0

MP

Al5HO8

data_[Al10H2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3mc] _cell_length_a [5.6331] _cell_length_b [5.6331] _cell_length_c [8.8468] _ce...

0.031

0.008

0.0259

0.0128

MP

ErP4HO12

data_[Er4P16H4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.7961] _cell_length_b [7.22...

5.555

0.0

0.6996

0.0

MP

Sr3Nd4O9

data_[Sr12Nd16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.7195] _cell_length_b [7.2302] _cell_length_c [13.2699] _c...

3.977

0.06

0.6163

0.0626

MP

TiNb6Tl2O18

data_[Ti2Nb12Tl4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.3265] _cell_length_b [7.68...

2.598

0.0

0.5145

0.0

MP

K3MnPCO7

data_[K6Mn2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [...

3.575

0.0

0.5903

0.0

MP

Ba3CaO4

data_[Ba3Ca1O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4788] _cell_length_b [5.4788] _cell_length_c [5.4788] _cel...

2.11

0.128

0.467

0.112

MP

Rb2Be2O3

data_[Rb8Be8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.9647] _cell_length_b [5.4035] _cell_length_c [7.7855] _ce...

2.455

0.0

0.5014

0.0

MP

K2Hg3Se4

data_[K8Hg12Se16] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.2340] _cell_length_b [6.9990] _cell_length_c [14.4447] _...

1.109

0.0

0.334

0.0

MP

RbHF2

data_[Rb4H4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.9724] _cell_length_b [5.9724] _cell_length_c [7.3451] _cell...

6.45

0.0

0.7374

0.0

MP

MoO2

data_[Mo3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1972] _cell_length_b [3.1972] _cell_length_c [14.2472] _cell_angle_alpha [90.0000] _cell_an...

0.914

0.251

0.2988

0.1839

MP

MnB2P3H10N2ClO13

data_[Mn4B8P12H40N8Cl4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1...

4.401

0.002

0.6413

0.0042

MP

Sr6Ti3FeO14

data_[Sr12Ti6Fe2O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4bm] _cell_length_a [5.5811] _cell_length_b [5.5...

0.003

0.002

0.004

0.0042

MP

Na4Cd3H2(C2O7)2

data_[Na8Cd6H4C8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a...

2.666

0.0

0.5205

0.0

MP

Na2Li4Mn2C4SO16

data_[Na16Li32Mn16C32S8O128] 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 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_g...

3.937

0.055

0.6139

0.0585

MP

Li2Co2Si2O7

data_[Li8Co8Si8O28] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4666] _cell_length_b [13...

2.848

0.048

0.5359

0.0526

MP

Mn3(AgO2)4

data_[Mn12Ag16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8888] _cell_length_b [9.2553] _cell_length_c [9.2782] _cel...

0.496

0.041

0.204

0.0465

MP

Cs2InAgF6

data_[Cs8In4Ag4F24] 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 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2498] _cell_length_b [9.2...

2.189

0.0

0.4753

0.0

MP

LiMn4(PO4)3

data_[Li4Mn16P12O48] 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 [C2/c] _cell_length_a [12.2066] _cell_length_b [13....

1.674

0.067

0.4166

0.0682

MP

Mg30ZnCdO32

data_[Mg30Zn1Cd1O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5666] _cell_length_b [8...

3.691

0.017

0.5981

0.0232

MP

CsAgSe4

data_[Cs4Ag4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.9252] _cell_length_b [9.4920] _cell_length_c [14.4...

1.267

0.0

0.3596

0.0

MP

NaHg2Sb

data_[Na2Hg4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.0882] _cell_length_b [12.3103] _cell_length_c [17.3875] ...

0.176

0.735

0.0985

0.378

MP

Os2Pt(CO)10

data_[Os4Pt2C20O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1447] _cell_length_b [9.1185...

2.6

0.222

0.5146

0.1684

MP

TlBr2

data_[Tl8Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [8.1568] _cell_length_b [10.7911] _cell_length_c [10.9062] _cell_angle_alpha [90.0000] _cel...

1.792

0.0

0.4312

0.0

MP

Sm7(BrO6)3

data_[Sm14Br6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [15.6630] _cell_length_b [15.6630] _cell_length_c [4.2529]...

0.355

0.528

0.1628

0.3065

MP

Li4MnV3(P2O7)4

data_[Li4Mn1V3P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4....

0.527

0.001

0.2122

0.0024

MP

Na5Fe2P2(CO7)2

data_[Na10Fe4P4C4O28] 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 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5...

1.159

0.015

0.3424

0.021

MP

Li2TbF6

data_[Li8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9252] _cell_length_b [4.3439] _cell_length_c [12.2748] _...

0.323

0.065

0.1524

0.0667

MP

Ba2Fe3F10

data_[Ba8Fe12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0914] _cell_length_b [6.3158] _cell_length_c [18.8736] ...

3.479

0.01

0.5837

0.0152

MP

TlB5O8

data_[Tl8B40O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.6702] _cell_length_b [12.0602] _cell_length_c [14.9556] _ce...

5.357

0.0

0.6904

0.0

MP

CaZrF6

data_[Ca4Zr4F24] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6282] _cell_length_b [8.6282] _cell_length_c [8.6282] _ce...

6.654

0.012

0.7454

0.0176

MP

Bi12Pb2Cl6O17

data_[Bi24Pb4Cl12O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [30.3158] _cell_length_b [3.9...

1.029

0.058

0.3201

0.061

MP

PuH8(SO6)2

data_[Pu4H32S8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.6693] _cell_length_b [11.143...

0.149

0.0

0.087

0.0

MP

SiO2

data_[Si16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.5447] _cell_length_b [10.4191] _cell_length_c [8.8920] _cell_angle_alpha [90.0000] _cel...

5.615

0.011

0.7023

0.0164

MP

CaP2(HO)4

data_[Ca4P8H16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [15.2519] _cell_length_b [5.7325...

5.59

0.0

0.7012

0.0

MP

Ba4Fe3(S3F2)2

data_[Ba16Fe12S24F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8137] _cell_length_b [19...

1.231

0.146

0.354

0.1236

MP

Te(CF4)2

data_[Te12C24F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.4791] _cell_length_b [9.9800] _cell_length_c [9.1849] _ce...

4.423

0.245

0.6426

0.1808

MP

ReC5ClO5

data_[Re4C20Cl4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.7627] _cell_length_b [11.7...

2.635

0.178

0.5177

0.1432

MP

RbGdO2

data_[Rb3Gd3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5734] _cell_length_b [3.5734] _cell_length_c [19.7321] _cel...

3.004

0.0

0.5485

0.0

MP

Rb2LiDyBr6

data_[Rb8Li4Dy4Br24] 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 Dy 1.2200 1.7500 1.1310 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.0824] _cell_length_b [...

4.144

0.0

0.6265

0.0

MP

Pr2ThS5

data_[Pr8Th4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1007] _cell_length_b [8.2849] _cell_length_c [7.5980] _ce...

1.381

0.0

0.3768

0.0

MP

BaMg2V2O8

data_[Ba8Mg16V16O64] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [12.6069] _cell_length_b ...

3.579

0.0

0.5906

0.0

MP

Li6MnFe5(BO3)6

data_[Li12Mn2Fe10B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_...

2.846

0.006

0.5358

0.0101

MP

InAsH2O5

data_[In2As2H4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 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 [5.6090] _cell_length_b [5.7597]...

2.124

0.0

0.4685

0.0

MP

Li3Mn2(FeO4)2

data_[Li3Mn2Fe2O8] 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 [P-1] _cell_length_a [5.8088] _cell_length_b [5.8783...

0.332

0.101

0.1554

0.0936

MP

RbPb2Br5

data_[Rb4Pb8Br20] 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 [I4/mcm] _cell_length_a [8.5704] _cell_length_b [8.5704] _cell_length_c [15.3641]...

3.041

0.008

0.5515

0.0128

MP

CsVN2

data_[Cs8V8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4034] _cell_length_b [8.4034] _cell_length_c [8.4034] _cell...

0.503

0.0

0.2058

0.0

MP

HgI2

data_[Hg16I32] 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 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.1669] _cell_length_b [9.1669] _cell_length_c [26.4363] _cell_angle_alpha [90.0000] _c...

1.349

0.001

0.3721

0.0024

MP

Zn(CO2)2

data_[Zn2C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3844] _cell_length_b [5.3117] _cell_length_c [6.3235] _cell...

3.203

0.059

0.5638

0.0618

MP

Na2(CoO2)3

data_[Na48Co72O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.1775] _cell_length_b [10.1775] _cell_length_c [33.5118...

0.013

0.118

0.013

0.1053

MP

YZr5Si5PO24

data_[Y4Zr20Si20P4O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a...

3.942

0.014

0.6142

0.0199

MP

Li6V2C4SO16

data_[Li48V16C32S8O128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3] _cell_length_a...

3.059

0.072

0.5529

0.0722

MP

Zn(BH4)2

data_[Zn4B8H32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_122] _cell_length_a [7.0172] _cell_length_b [7.0172] _cell_length_c [12.2043] _ce...

4.644

0.0

0.6547

0.0

MP

RbCoH24(C7N4)2

data_[Rb2Co2H48C28N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a...

4.274

0.211

0.6341

0.1623