e_above_hull float64 0 0.1 | e_form float64 -6.19 0.1 | mat_id stringlengths 12 12 | formula stringlengths 1 22 ⌀ | elements stringlengths 5 44 | spg int64 1 230 | band_gap_dir float64 0 18 | band_gap_ind float64 0 17.7 | nsites int64 1 296 | structure stringlengths 512 78.8k | wyckoff_sites int64 1 20 |
|---|---|---|---|---|---|---|---|---|---|---|
0.092338 | -0.304969 | agm001095232 | NdHoNi2 | ['Ni', 'Nd', 'Ho'] | 225 | 0 | 0 | 4 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.84972073, 0.0, 0.0], [2.42486036, 4.19998135, 0.0], [2.42486036, 1.39999378, 3.95978039]], 'pbc': [True, True, True], 'a': 4.84972073, 'b': 4.849720724520862, 'c': 4.849720722533059, 'alpha': 60.000000046379824, 'beta':... | 3 |
0.088873 | -0.298491 | agm003365766 | Ca2Ag5Au4 | ['Ca', 'Ag', 'Au'] | 69 | 0 | 0 | 11 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.61061756, 0.0, -0.0], [2.80530878, 4.66124682, -0.0], [2.80530878, 0.0, 9.35521225]], 'pbc': [True, True, True], 'a': 5.61061756, 'b': 5.440310585628838, 'c': 9.766767817128404, 'alpha': 81.4825383896865, 'beta': 73.307... | 5 |
0.069004 | -2.446715 | agm006225418 | Li2Fe(PO4)2 | ['Li', 'Fe', 'P', 'O'] | 61 | 0.0274 | 0 | 104 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[9.17802844, 0.0, 0.0], [0.0, 9.19127154, 0.0], [0.0, 0.0, 13.85375705]], 'pbc': [True, True, True], 'a': 9.17802844, 'b': 9.19127154, 'c': 13.85375705, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 1168.6717958659... | 13 |
0.05428 | -2.097628 | agm005649843 | Tm2NpS3 | ['Tm', 'Np', 'S'] | 139 | 0.0017 | 0 | 6 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[-1.92773418, 1.92773418, 8.24171388], [1.92773418, -1.92773418, 8.24171388], [1.92773418, 1.92773418, -8.24171388]], 'pbc': [True, True, True], 'a': 8.680908121692408, 'b': 8.680908121692408, 'c': 8.680908121692408, 'alph... | 4 |
0.014926 | -0.639328 | agm005553766 | Ac2Cd2Au3 | ['Ac', 'Cd', 'Au'] | 63 | 0 | 0 | 14 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.2836471, 0.0, -1.02126929], [0.0, 8.2402651, 0.0], [0.25185468, 0.0, 10.55075799]], 'pbc': [True, True, True], 'a': 4.403705648659491, 'b': 8.2402651, 'c': 10.553763544034267, 'alpha': 90.0, 'beta': 102.04219215914476, ... | 5 |
0.013882 | 0.012653 | agm005933934 | Pr12SmHo3 | ['Pr', 'Sm', 'Ho'] | 123 | 0.0037 | 0 | 16 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.19658791, 0.0, 0.0], [0.0, 5.19658791, 0.0], [0.0, 0.0, 20.72483676]], 'pbc': [True, True, True], 'a': 5.19658791, 'b': 5.19658791, 'c': 20.72483676, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 559.66439119046... | 8 |
0.02671 | -0.18314 | agm003302213 | Tb2Co2Ni15 | ['Tb', 'Co', 'Ni'] | 166 | 0 | 0 | 19 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.26085456, -0.01665298, -0.01483878], [0.7957397, 6.21010269, -0.01483878], [0.7957397, 0.69840686, 6.17072309]], 'pbc': [True, True, True], 'a': 6.260894291761167, 'b': 6.260894287551357, 'c': 6.260894286418698, 'alpha'... | 5 |
0 | -1.208433 | agm071444928 | CeGeBr6 | ['Ce', 'Ge', 'Br'] | 212 | 0.8597 | 0.8597 | 32 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[11.77243639, 0.0, 0.0], [0.0, 11.77243639, 0.0], [0.0, 0.0, 11.77243639]], 'pbc': [True, True, True], 'a': 11.77243639, 'b': 11.77243639, 'c': 11.77243639, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 1631.545003... | 3 |
0.060049 | -1.818671 | agm004891666 | RbAg2PtF8 | ['Rb', 'Ag', 'Pt', 'F'] | 2 | 0.3485 | 0.2856 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.83145766, -0.26363931, 0.20732461], [-0.24178565, 5.52586731, 0.21901979], [0.38122523, 0.35943717, 7.71081737]], 'pbc': [True, True, True], 'a': 4.8430849982280515, 'b': 5.535489092815936, 'c': 7.728598337904479, 'alph... | 7 |
0.04901 | -0.789488 | agm004849177 | Ba2TbThBi4 | ['Ba', 'Tb', 'Th', 'Bi'] | 10 | 0 | 0 | 8 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.75062644, 0.0, 0.0], [0.0, 8.16961764, 0.12221438], [0.0, -2.87912618, 8.08883687]], 'pbc': [True, True, True], 'a': 4.75062644, 'b': 8.170531729237574, 'c': 8.585956526202121, 'alpha': 108.73552855455837, 'beta': 90.0,... | 6 |
0.012052 | -0.722629 | agm005757782 | La6CN2 | ['La', 'C', 'N'] | 12 | 0.0015 | 0 | 9 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.6199782, 0.0, -0.82943641], [-0.52466234, 7.4740572, -2.28982711], [0.16277833, -0.40751343, 9.0246302]], 'pbc': [True, True, True], 'a': 3.713786063669921, 'b': 7.834545921339479, 'c': 9.035292702901218, 'alpha': 109.6... | 5 |
0.012204 | -0.118985 | agm005700612 | Tl3(SnAu)4 | ['Tl', 'Sn', 'Au'] | 71 | 0 | 0 | 11 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.37953042, 1e-08, -1.08941836], [-0.96793555, 6.88998024, -3.89116387], [-0.06578036, 0.50882525, 9.08326265]], 'pbc': [True, True, True], 'a': 4.512994467403042, 'b': 7.971818061128694, 'c': 9.097740959143886, 'alpha': ... | 5 |
0.039988 | -0.654863 | agm006464581 | Sr2Ho2Sn2H | ['Sr', 'Ho', 'Sn', 'H'] | 139 | 0 | 0 | 7 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[-2.39460938, 2.39460938, 8.79735457], [2.39460938, -2.39460938, 8.79735457], [2.39460938, 2.39460938, -8.79735457]], 'pbc': [True, True, True], 'a': 9.426651345831553, 'b': 9.426651345831553, 'c': 9.426651345831553, 'alph... | 4 |
0.037142 | -0.423132 | agm005957925 | SmCd5Pt2 | ['Sm', 'Cd', 'Pt'] | 71 | 0 | 0 | 8 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.8615709, -0.0, 1.27825583], [1.44845349, 6.46728537, 2.09623789], [-0.15251314, -0.48200958, 6.9327065]], 'pbc': [True, True, True], 'a': 4.0676366335571075, 'b': 6.951115799724593, 'c': 6.951115946970435, 'alpha': 76.6... | 4 |
0.097771 | -2.26947 | agm004899814 | Y2AgOsO8 | ['Y', 'Ag', 'Os', 'O'] | 12 | 0 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.91017984, -0.13045724, -0.10981015], [-0.11235149, 4.90833659, 0.101531], [-0.14472147, 0.16281838, 7.04563255]], 'pbc': [True, True, True], 'a': 4.913139874016805, 'b': 4.9106719990240695, 'c': 7.0489993728446505, 'alp... | 7 |
0.046525 | -0.69819 | agm005531437 | Al5Ir2 | ['Al', 'Ir'] | 66 | 0 | 0 | 14 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.33010541, 0.00676862, 0.02222809], [-0.01884888, 5.97630322, 2.70003152], [-0.01980811, 0.47237376, 6.9184185]], 'pbc': [True, True, True], 'a': 5.330156056243852, 'b': 6.557951331525199, 'c': 6.934554338347962, 'alpha'... | 4 |
0.038895 | -0.699726 | agm002177949 | Tl2Sn(PS3)2 | ['S', 'P', 'Tl', 'Sn'] | 147 | 0.5349 | 0.5114 | 11 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.65589946, -1.2e-06, 0.0], [-3.32794869, 5.76417861, -0.0], [-0.0, -0.0, 7.40818348]], 'pbc': [True, True, True], 'a': 6.655899460000108, 'b': 6.655899453210982, 'c': 7.40818348, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120... | 4 |
0.083241 | -1.599985 | agm043322251 | TbZr3(NbN3)2 | ['Tb', 'Zr', 'Nb', 'N'] | 12 | 0 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.89106458, 2.81689292, 0.00710117], [-4.89106458, 2.81689292, 0.00710117], [0.0, 1.87480706, 5.32017521]], 'pbc': [True, True, True], 'a': 5.644240327545601, 'b': 5.644240327545601, 'c': 5.640847966159378, 'alpha': 80.38... | 6 |
0 | -0.337832 | agm069468272 | La3InCo | ['La', 'In', 'Co'] | 194 | 0 | 0 | 10 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.8076971, -6.59512484, 0.0], [3.8076971, 6.59512484, 0.0], [0.0, 0.0, 5.70389384]], 'pbc': [True, True, True], 'a': 7.615394202569782, 'b': 7.615394202569782, 'c': 5.70389384, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120.00... | 3 |
0.05883 | -0.044931 | agm004630569 | Tb2Sm3Y6In | ['Tb', 'Sm', 'Y', 'In'] | 12 | 0.0018 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.1522606, -0.00340927, -0.00326302], [-3.07758588, 5.32717442, -0.00326302], [-1.02548748, -1.77562018, 11.53930349]], 'pbc': [True, True, True], 'a': 6.152262409937812, 'b': 6.152262412899602, 'c': 11.720067262161347, '... | 6 |
0.057322 | -2.598828 | agm010582616 | Ba2SrPrSm2Mn2(NiO7)2 | ['Ba', 'Sr', 'Pr', 'Sm', 'Mn', 'Ni', 'O'] | 99 | 0 | 0 | 24 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.94486403, 0.0, 0.0], [0.0, 3.94486403, 0.0], [0.0, 0.0, 20.65643596]], 'pbc': [True, True, True], 'a': 3.94486403, 'b': 3.94486403, 'c': 20.65643596, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 321.45446934560... | 19 |
0.057729 | -1.650881 | agm071514044 | CeNd2(IBr2)3 | ['Ce', 'Nd', 'I', 'Br'] | 212 | 0.0227 | 0.0227 | 48 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[14.09583836, -0.0, 0.0], [0.0, 14.09583836, 0.0], [0.0, 0.0, 14.09583836]], 'pbc': [True, True, True], 'a': 14.09583836, 'b': 14.09583836, 'c': 14.09583836, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 2800.73960... | 4 |
0.006489 | -0.656689 | agm002261084 | CaYbSn | ['Ca', 'Yb', 'Sn'] | 194 | 0.0646 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.38120727, 0.0, 0.0], [0.0, 7.10044419, -1.1e-07], [0.0, -3e-07, 9.31767923]], 'pbc': [True, True, True], 'a': 5.38120727, 'b': 7.100444190000001, 'c': 9.317679230000005, 'alpha': 90.00000273236968, 'beta': 90.0, 'gamma'... | 3 |
0.000252 | -2.137002 | agm063022825 | MgPb2WO6 | ['Mg', 'Pb', 'W', 'O'] | 12 | 2.9705 | 2.7295 | 10 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[2.8576267, 4.93545068, -0.00183385], [-2.8576267, 4.93545068, -0.00183385], [0.0, 3.3386419, 4.68931346]], 'pbc': [True, True, True], 'a': 5.703043672835688, 'b': 5.703043672835688, 'c': 5.7564042997840925, 'alpha': 59.88... | 5 |
0.023015 | -2.058524 | agm005067794 | NaHoAgCl5 | ['Na', 'Ho', 'Ag', 'Cl'] | 15 | 3.4771 | 3.4771 | 16 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.59158143, -0.75036321, -0.0354965], [-2.93376733, 7.04188631, -0.0354965], [-1.92884441, -2.60537859, 9.24102383]], 'pbc': [True, True, True], 'a': 7.62865738886959, 'b': 7.628657388495894, 'c': 9.793107769336887, 'alph... | 6 |
0.011183 | -0.331284 | agm034638188 | Tb2HoTmZn4 | ['Tb', 'Ho', 'Tm', 'Zn'] | 166 | 0.0003 | 0 | 8 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.68251799, -0.02078903, -0.01273031], [7.22451806, 4.81589968, -0.01273031], [7.22451806, 2.17780128, 4.29537348]], 'pbc': [True, True, True], 'a': 8.682552210682909, 'b': 8.68255221624857, 'c': 8.682552213901344, 'alpha... | 5 |
0 | -2.870673 | agm003249152 | SmAlGe2O7 | ['Sm', 'Al', 'Ge', 'O'] | 14 | 3.5561 | 3.3578 | 44 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.57381575, 0.0, 0.0], [0.0, 7.28280734, 0.01172228], [0.0, 5.95082502, 11.35185078]], 'pbc': [True, True, True], 'a': 6.57381575, 'b': 7.282816773982871, 'c': 12.817052490726743, 'alpha': 62.24351765340694, 'beta': 90.0,... | 11 |
0.01345 | -0.580111 | agm005630322 | U2(Al3Rh)3 | ['U', 'Al', 'Rh'] | 15 | 0.0034 | 0 | 28 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.04165194, -0.05477126, -2.95222114], [-4.15903577, 6.40358387, 0.00517393], [0.23497761, 0.19781433, 10.37792342]], 'pbc': [True, True, True], 'a': 7.635670998313812, 'b': 7.63567231393643, 'c': 10.382467890522905, 'alp... | 8 |
0.033523 | -1.833311 | agm004727747 | Na4Tb3AsS8 | ['Na', 'Tb', 'As', 'S'] | 166 | 2.2612 | 2.0941 | 16 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.91142761, -0.0, 0.0], [-0.0, 8.08582513, 0.11216634], [-3.95571381, -3.95214353, 5.59723172]], 'pbc': [True, True, True], 'a': 7.91142761, 'b': 8.086603076741712, 'c': 7.9117705449361795, 'alpha': 119.31864037772812, 'b... | 6 |
0.057871 | -0.32242 | agm005964755 | Sm3Cd3In | ['Sm', 'Cd', 'In'] | 44 | 0.037 | 0 | 7 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.82168236, 0.0, -1.05189237], [-0.17928025, 3.53764785, -0.82178874], [-0.11611336, 0.6909297, 11.04455939]], 'pbc': [True, True, True], 'a': 4.93508848338096, 'b': 3.6362660039992223, 'c': 11.066759158938526, 'alpha': 9... | 7 |
0.039652 | -1.57457 | agm005151642 | K2CaInBr5 | ['K', 'Ca', 'In', 'Br'] | 36 | 2.632 | 2.6311 | 18 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.45303086, -0.0, 0.0], [-2.22651543, 9.78079015, 0.0], [0.0, 0.0, 15.7484543]], 'pbc': [True, True, True], 'a': 4.45303086, 'b': 10.03101325481953, 'c': 15.7484543, 'alpha': 90.0, 'beta': 90.0, 'gamma': 102.8243652152683... | 9 |
0.036833 | -0.429975 | agm002316537 | Th3(SiAg)4 | ['Si', 'Ag', 'Th'] | 71 | 0.0156 | 0 | 11 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.18957651, 0.00101327, -0.00046338], [-0.00202277, 4.28516037, 0.00113179], [2.09131045, 2.14841586, 12.91966644]], 'pbc': [True, True, True], 'a': 4.189576658157826, 'b': 4.285160996878135, 'c': 13.262995552537934, 'alp... | 6 |
0.028122 | -0.194938 | agm005873646 | NaSm2Tl9 | ['Na', 'Sm', 'Tl'] | 123 | 0 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.8145496, 0.0, 0.0], [0.0, 4.8145496, 0.0], [0.0, 0.0, 14.51079694]], 'pbc': [True, True, True], 'a': 4.8145496, 'b': 4.8145496, 'c': 14.51079694, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 336.3586456958048},... | 6 |
0.086688 | 0.031186 | agm001401728 | GdHoTmMg | ['Gd', 'Mg', 'Tm', 'Ho'] | 216 | 0 | 0 | 4 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.47417875, 0.0, 0.0], [2.73708937, 4.74077786, 0.0], [2.73708937, 1.58025929, 4.46964823]], 'pbc': [True, True, True], 'a': 5.47417875, 'b': 5.474178745458826, 'c': 5.474178745980116, 'alpha': 59.99999999025288, 'beta': ... | 4 |
0.028522 | -1.339104 | agm004618681 | Tb6Sb3AsP2 | ['Tb', 'Sb', 'As', 'P'] | 12 | 0.1997 | 0 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.20353117, 0.0, -0.0], [0.0, 8.51564481, 0.22569856], [-2.10176558, -2.53358108, 8.90792103]], 'pbc': [True, True, True], 'a': 4.20353117, 'b': 8.518635241050411, 'c': 9.496710415660939, 'alpha': 103.99513096314993, 'bet... | 7 |
0 | -0.141693 | agm002179696 | Hg2Pd | ['Hg', 'Pd'] | 123 | 0 | 0 | 3 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.00397233, 0.0, 0.0], [0.0, 4.80639749, 0.0], [0.0, 0.0, 4.80639749]], 'pbc': [True, True, True], 'a': 3.00397233, 'b': 4.80639749, 'c': 4.80639749, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 69.39613710565187... | 2 |
0 | -2.17876 | agm002173899 | CsTcO4 | ['Cs', 'Tc', 'O'] | 88 | 3.4426 | 3.4084 | 12 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.128108, 2.704e-05, 0.00017812], [2.764e-05, 6.12806185, 3.207e-05], [-3.06380962, -3.06398587, 7.23553628]], 'pbc': [True, True, True], 'a': 6.128108002648281, 'b': 6.128061850146249, 'c': 8.43373725333914, 'alpha': 111... | 3 |
0.092447 | -2.017911 | agm004682340 | Sm8Se3S3O | ['Sm', 'Se', 'S', 'O'] | 166 | 0.0001 | 0 | 15 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.01906499, 4.749e-05, 2.725e-05], [-4.00949105, 6.94468555, -0.02441417], [-2.94e-06, -4.60643845, 6.68002516]], 'pbc': [True, True, True], 'a': 8.019064990186921, 'b': 8.019056797411134, 'c': 8.11430904833431, 'alpha': ... | 5 |
0.083647 | -1.757074 | agm004967473 | NbCd2NiO6 | ['Nb', 'Cd', 'Ni', 'O'] | 14 | 0.0975 | 0.0975 | 20 | {'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.33254278, 0.0, 0.02349717], [0.0, 5.47719263, 0.0], [0.0803883, 0.0, 8.0430685]], 'pbc': [True, True, True], 'a': 5.33259454839088, 'b': 5.47719263, 'c': 8.043470219654521, 'alpha': 90.0, 'beta': 89.17489829210639, 'gam... | 6 |
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Alex-20s: contains ~1.7M general inorganic materials curated from the Alexandria database, with energy above the convex hull less than 0.1 eV/atom and no more than 20 Wyckoff sites in the conventional cell.
The Alex-20s dataset differs from Alex-20 in that it restricts structures to those containing no more than 20 Wyckoff sites in the conventional cell, while Alex-20 limits the total number of atoms to 20 in the unit cell.
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