Split (2)

train · 592k rows

Database stringclasses 1 value	Reduced Formula stringlengths 1 18	CIF stringlengths 763 1.78k	Density (g/cm^3) stringlengths 3 6	energy_above_hull stringclasses 101 values	norm_Density (g/cm^3) stringlengths 3 6	norm_energy_above_hull stringclasses 101 values
Mattergen	ErCdAgAu	data_[Er4Cd4Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9575] _cell_length_b [6....	11.528	0.014	0.4522	0.14
Mattergen	EuLuAl2	data_[Eu1Lu1Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7590] _cell_length_b [3.7590] _cell_length_c [7.5008] _...	5.968	0.072	0.2341	0.72
Mattergen	Mg2Al2S5	data_[Mg2Al2S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7113] _cell_length_b [3.7113] _cell_length_c [15.9507] _ce...	2.294	0.043	0.09	0.43
Mattergen	Zr3HN3	data_[Zr6H2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [6.6406] _cell_length_b [6.6406] _cell_length_c [4.5709] _cell...	6.025	0.071	0.2363	0.71
Mattergen	RbNa3(MnCl3)4	data_[Rb3Na9Mn12Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [14.6135] _cell_length_b [1...	2.103	0.088	0.0825	0.88
Mattergen	Li6MgCu2	data_[Li18Mg3Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4489] _cell_length_b [4.4489] _cell_length_c [26.9774] _...	2.08	0.09	0.0816	0.9
Mattergen	Tm3Fe7Cu2	data_[Tm9Fe21Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0150] _cell_length_b [5.0150] _cell_length_c [24.8488] _...	9.433	0.042	0.37	0.42
Mattergen	Pr3SnTe2	data_[Pr12Sn4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.9149] _cell_length_b [13.6485] _cell_length_c [7.8915] _...	6.588	0.0	0.2584	0.0
Mattergen	Tb(CuP)2	data_[Tb1Cu2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9290] _cell_length_b [3.9290] _cell_length_c [6.4255] _cel...	6.726	0.0	0.2638	0.0
Mattergen	SrTl2Ag2Br7	data_[Sr2Tl4Ag4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8358] _cell_length_b [7....	5.215	0.092	0.2046	0.92
Mattergen	Nd2MgGa4Ir3	data_[Nd2Mg1Ga4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1574] _cell_length_b [4....	9.971	0.081	0.3911	0.81
Mattergen	HoNiPb	data_[Ho4Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5705] _cell_length_b [4.5705] _cell_length_c [14.3200...	11.046	0.075	0.4333	0.75
Mattergen	Tm(Mn2C)6	data_[Tm3Mn36C18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2695] _cell_length_b [9.2695] _cell_length_c [7.5379] _ce...	7.996	0.073	0.3136	0.73
Mattergen	Pr2B4Os5	data_[Pr8B16Os20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5087] _cell_length_b [10.1037] _cell_length_c [11.5298] _...	13.209	0.072	0.5181	0.72
Mattergen	Nd3Er2Mg3	data_[Nd6Er4Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7826] _cell_length_b [5.5373] _cell_length_c [22.6959] _c...	5.87	0.054	0.2303	0.54
Mattergen	La2Sm3Al	data_[La4Sm6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5731] _cell_length_b [18.1742] _cell_length_c [3.7976] _c...	6.526	0.09	0.256	0.9
Mattergen	KNaCoI4	data_[K2Na2Co2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6002] _cell_length_b [8.200...	3.712	0.04	0.1456	0.4
Mattergen	Rb2Li2SbSe4	data_[Rb4Li4Sb2Se8] 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 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5194] _cell_length_b [4....	4.155	0.072	0.163	0.72
Mattergen	Ba2Cd3InAg4	data_[Ba2Cd3In1Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9674] _cell_length_b [4....	6.897	0.016	0.2705	0.16
Mattergen	LiTb3Mg2	data_[Li1Tb3Mg2] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7773] _cell_length_b [3.7773] _cell_length_c [11.3525] ...	5.457	0.074	0.2141	0.74
Mattergen	BaCe2FeS5	data_[Ba4Ce8Fe4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8652] _cell_length_b [7....	5.032	0.023	0.1974	0.23
Mattergen	Ta3Nb3Ru2	data_[Ta6Nb6Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5814] _cell_length_b [4.5845] _cell_length_c [13.0861] _c...	12.369	0.031	0.4852	0.31
Mattergen	Ti4Nb3	data_[Ti8Nb6] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2998] _cell_length_b [3.2998] _cell_length_c [22.7170] _cell_angle_alpha [90.0000] _cel...	6.313	0.053	0.2476	0.53
Mattergen	TbEr5Pb6	data_[Tb2Er10Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1031] _cell_length_b [15.1524] _cell_length_c [7.8120] ...	10.598	0.065	0.4157	0.65
Mattergen	ScGeRh2	data_[Sc1Ge1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2107] _cell_length_b [4.2107] _cell_length_c [3.4784] _...	8.708	0.033	0.3416	0.33
Mattergen	Nd6Dy2YTm3	data_[Nd12Dy4Y2Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2771] _cell_length_b [10.8...	7.519	0.017	0.2949	0.17
Mattergen	Li2Ga3Pd4	data_[Li8Ga12Pd16] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.5911] _cell_length_b [14.2687] _cell_length_c [7.4574] ...	7.243	0.095	0.2841	0.95
Mattergen	YbDyBi	data_[Yb4Dy4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7362] _cell_length_b [4.7362] _cell_length_c [17.0035] ...	9.483	0.034	0.372	0.34
Mattergen	Nd3Ho(ErTe3)2	data_[Nd6Ho2Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4361] _cell_length_b [4...	7.732	0.012	0.3033	0.12
Mattergen	Er2InGa3Cu4	data_[Er2In1Ga3Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1101] _cell_length_b [4....	8.649	0.035	0.3393	0.35
Mattergen	TbSiNi	data_[Tb1Si1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0684] _cell_length_b [4.0684] _cell_length_c [3.8250] _c...	7.441	0.03	0.2919	0.3
Mattergen	BaNi(RuO4)2	data_[Ba2Ni2Ru4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8737] _cell_length_b [5.78...	4.365	0.037	0.1712	0.37
Mattergen	Ba2BPd6Au	data_[Ba6B3Pd18Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9811] _cell_length_b [5.98...	8.955	0.003	0.3513	0.03
Mattergen	Tm(CuAs)2	data_[Tm1Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0690] _cell_length_b [4.0690] _cell_length_c [6.4381] _c...	8.02	0.044	0.3146	0.44
Mattergen	LiCoAgCl4	data_[Li2Co2Ag2Cl8] 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 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.9348] _cell_length_b [5.93...	2.849	0.001	0.1118	0.01
Mattergen	K3Y2BiTe6	data_[K6Y4Bi2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8623] _cell_length_b [13.618...	4.776	0.003	0.1873	0.03
Mattergen	TaBePd2	data_[Ta1Be1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8191] _cell_length_b [2.8191] _cell_length_c [6.9849] _...	12.049	0.023	0.4726	0.23
Mattergen	DyHoErAl	data_[Dy1Ho1Er1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7384] _cell_length_b [4.7...	8.128	0.032	0.3188	0.32
Mattergen	Tb2Sm(ScBi2)3	data_[Tb4Sm2Sc6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6198] _cell_length_b [13...	8.558	0.019	0.3357	0.19
Mattergen	RbHg3Sb	data_[Rb4Hg12Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6899] _cell_length_b [11.9044] _cell_length_c [7.2532] _...	8.093	0.028	0.3174	0.28
Mattergen	LaSi2Pd	data_[La8Si16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4323] _cell_length_b [8.7233] _cell_length_c [16.3743] _...	6.326	0.066	0.2481	0.66
Mattergen	Eu2ZnPd	data_[Eu8Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3761] _cell_length_b [7.3761] _cell_length_c [7.3761] _c...	7.874	0.05	0.3089	0.5
Mattergen	YInNi2	data_[Y2In2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4086] _cell_length_b [4.4086] _cell_length_c [8.5034] _...	7.451	0.053	0.2923	0.53
Mattergen	Tb2SnI2	data_[Tb2Sn1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4182] _cell_length_b [4.4182] _cell_length_c [11.3752] _ce...	5.961	0.006	0.2338	0.06
Mattergen	CaLaTlCl6	data_[Ca2La2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.3316] _cell_length_b [7...	3.119	0.007	0.1223	0.07
Mattergen	Tb3Hg	data_[Tb6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7906] _cell_length_b [5.3815] _cell_length_c [11.4797] _cell_angle_alpha [90.0000] _cell_...	9.606	0.015	0.3768	0.15
Mattergen	DyAg2Au	data_[Dy4Ag8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2146] _cell_length_b [10.1357] _cell_length_c [8.0659] _c...	11.088	0.067	0.4349	0.67
Mattergen	Hf5Re4Rh	data_[Hf5Re4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2771] _cell_length_b [3.2771] _cell_length_c [16.4397] ...	16.367	0.041	0.642	0.41
Mattergen	Yb(Se2Br3)2	data_[Yb1Se4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 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 [6.7689] _cell_length_b [7.4950] _cell_length_c [8.1477] _cel...	4.275	0.036	0.1677	0.36
Mattergen	Nd2Sm(DyTm2)3	data_[Nd4Sm2Dy6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1605] _cell_length_b [10...	8.521	0.03	0.3342	0.3
Mattergen	Na2ZrSnSe4	data_[Na2Zr1Sn1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2894] _cell_length_b [4.0...	4.613	0.016	0.1809	0.16
Mattergen	DyMoO4F	data_[Dy4Mo4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5626] _cell_length_b [7.3733...	4.824	0.008	0.1892	0.08
Mattergen	Ba(Li2Hg)6	data_[Ba3Li36Hg18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.2618] _cell_length_b [12.2618] _cell_length_c [9.8380]...	5.538	0.075	0.2172	0.75
Mattergen	Rb(InAu2)6	data_[Rb3In18Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.3484] _cell_length_b [12.3484] _cell_length_c [9.8739]...	11.989	0.061	0.4703	0.61
Mattergen	Ba6Na2IrO	data_[Ba12Na4Ir2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [8.2931] _cell_length_b [8.29...	3.999	0.08	0.1569	0.8
Mattergen	Nd4GaAu3	data_[Nd4Ga1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9336] _cell_length_b [4.7317] _cell_length_c [11.3964] _c...	9.688	0.03	0.38	0.3
Mattergen	Tb6ErSe8	data_[Tb24Er4Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5369] _cell_length_b [11.5369] _cell_length_c [11.536...	7.58	0.0	0.2973	0.0
Mattergen	Ti6Cd2NO	data_[Ti24Cd8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3816] _cell_length_b [8.381...	6.114	0.063	0.2398	0.63
Mattergen	Nd5TaN6	data_[Nd10Ta2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1392] _cell_length_b [10.6218] _cell_length_c [6.1103] _c...	8.72	0.016	0.342	0.16
Mattergen	PrSc2(TlSe2)3	data_[Pr2Sc4Tl6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1341] _cell_length_b [12...	6.425	0.014	0.252	0.14
Mattergen	Ba2AlGa	data_[Ba6Al3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5089] _cell_length_b [4.5089] _cell_length_c [27.7173] _ce...	3.791	0.0	0.1487	0.0
Mattergen	LiLa5In4	data_[Li1La5In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9080] _cell_length_b [3.9080] _cell_length_c [20.2474] ...	6.233	0.035	0.2445	0.35
Mattergen	Rb3LiCe3S8	data_[Rb9Li3Ce9S24] 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 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2359] _cell_length_b [8.23...	3.455	0.031	0.1355	0.31
Mattergen	Dy3YEr4	data_[Dy6Y2Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2293] _cell_length_b [7.2703] _cell_length_c [6.2900] _c...	8.055	0.005	0.316	0.05

Subsets and Splits

No community queries yet

The top public SQL queries from the community will appear here once available.