An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_896268626402_000 | computation | Reference Data From Materials Project: {formula:Ag5IO6,spaceGroup:R-3c,id:mp-554648} |
| RD_896338111510_000 | computation | Reference Data From Materials Project: {formula:ZnAg2C4(SN)4,spaceGroup:Cc,id:mp-648573} |
| RD_896573859788_000 | computation | Reference Data From Materials Project: {formula:Mg3Ag,spaceGroup:P6_3/mmc,id:mp-864952} |
| RD_897238184370_000 | computation | Reference Data From Materials Project: {formula:Li2TlAg,spaceGroup:Fm-3m,id:mp-865666} |
| RD_898358032131_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg3,spaceGroup:P1,id:mp-770023} |
| RD_898605626830_000 | computation | Reference Data From Materials Project: {formula:YAlAg2,spaceGroup:Fm-3m,id:mp-865504} |
| RD_898798764867_000 | computation | Reference Data From Materials Project: {formula:AgPF6,spaceGroup:Fm-3m,id:mp-34418} |
| RD_899239234377_000 | computation | Reference Data From Materials Project: {formula:AgBiI4,spaceGroup:Imma,id:mp-35909} |
| RD_899513957826_000 | computation | Reference Data From Materials Project: {formula:TbAgTe2,spaceGroup:P-42_1m,id:mp-3551} |
| RD_901083821876_000 | computation | Reference Data From Materials Project: {formula:Li2AgAu,spaceGroup:Fm-3m,id:mp-865879} |
| RD_901613251825_000 | computation | Reference Data From Materials Project: {formula:VAg3O4,spaceGroup:C2/c,id:mp-18889} |
| RD_901980508119_000 | computation | Reference Data From Materials Project: {formula:ThCdAg2,spaceGroup:Fm-3m,id:mp-867372} |
| RD_902949149891_000 | computation | Reference Data From Materials Project: {formula:CoAgO3,spaceGroup:R-3,id:mp-769661} |
| RD_904355790471_000 | computation | Reference Data From Materials Project: {formula:InAgO2,spaceGroup:P6_3/mmc,id:mp-20329} |
| RD_905384790509_000 | computation | Reference Data From Materials Project: {formula:Ag3AsS3,spaceGroup:R3c,id:mp-4431} |
| RD_905698392339_000 | computation | Reference Data From Materials Project: {formula:Zr6Ag7F31,spaceGroup:R-3,id:mp-29934} |
| RD_907304355329_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:Pm,id:mp-674981} |
| RD_908847247108_000 | computation | Reference Data From Materials Project: {formula:Ag2PS3,spaceGroup:P2_1/c,id:mp-558469} |
| RD_909456542031_000 | computation | Reference Data From Materials Project: {formula:NiAgO2,spaceGroup:P6_3/mmc,id:mp-19284} |
| RD_909812200491_000 | computation | Reference Data From Materials Project: {formula:K2Ag4Pd3(NO2)12,spaceGroup:P2_1/c,id:mp-553936} |
| RD_910073079732_000 | computation | Reference Data From Materials Project: {formula:Ag4TeO5,spaceGroup:C2/c,id:mp-554357} |
| RD_910502164900_000 | computation | Reference Data From Materials Project: {formula:SmTlAg2,spaceGroup:Fm-3m,id:mp-867876} |
| RD_910807000616_000 | computation | Reference Data From Materials Project: {formula:Pm2AgGe,spaceGroup:Fm-3m,id:mp-862979} |
| RD_911150042610_000 | computation | Reference Data From Materials Project: {formula:AgHgSI,spaceGroup:Pmcm,id:mp-558446} |
| RD_911327968979_000 | computation | Reference Data From Materials Project: {formula:Hf3Cd3AgF20,spaceGroup:P6_3/m,id:mp-554342} |
| RD_912068583122_000 | computation | Reference Data From Materials Project: {formula:Cd2AgAu,spaceGroup:Fm-3m,id:mp-31170} |
| RD_912358651717_000 | computation | Reference Data From Materials Project: {formula:ScAg,spaceGroup:Pm-3m,id:mp-11237} |
| RD_912580295518_000 | computation | Reference Data From Materials Project: {formula:DyAg,spaceGroup:Pm-3m,id:mp-2167} |
| RD_913474942460_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:F-43m,id:mp-22925} |
| RD_913978112692_000 | computation | Reference Data From Materials Project: {formula:Lu2TlAg,spaceGroup:Fm-3m,id:mp-866131} |
| RD_914614266197_000 | computation | Reference Data From Materials Project: {formula:K3AgSn3Se8,spaceGroup:P4/nbm,id:mp-571594} |
| RD_915083482458_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P-62m,id:mp-2990} |
| RD_915822842428_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-10597} |
| RD_916412272854_000 | computation | Reference Data From Materials Project: {formula:Ag(AuS)2,spaceGroup:Pc,id:mp-35835} |
| RD_917318917997_000 | computation | Reference Data From Materials Project: {formula:Mn3Ag2(P2O7)2,spaceGroup:P-1,id:mp-562330} |
| RD_918650241056_000 | computation | Reference Data From Materials Project: {formula:Ag2W2O7,spaceGroup:P-1,id:mp-32537} |
| RD_918913951602_000 | computation | Reference Data From Materials Project: {formula:CsAgCl2,spaceGroup:Ccmm,id:mp-542772} |
| RD_919522316969_000 | computation | AgO in AFLOW crystal prototype AB_mP8_14_ad_e (metal-oxide; Ag1O1, ICSD #43741). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_920027072248_000 | computation | Reference Data From Materials Project: {formula:EuTiAgO4,spaceGroup:Pbma,id:mp-505238} |
| RD_920132134989_000 | computation | Reference Data From Materials Project: {formula:LuAgSn,spaceGroup:P6_3mc,id:mp-12505} |
| RD_920453529396_000 | computation | Reference Data From Materials Project: {formula:AgNO3,spaceGroup:R3c,id:mp-552185} |
| RD_920505345706_000 | computation | Reference Data From Materials Project: {formula:Nd(AgGe)2,spaceGroup:I4/mmm,id:mp-4229} |
| RD_920627024891_000 | computation | Reference Data From Materials Project: {formula:KAg(CN)2,spaceGroup:P-31c,id:mp-582994} |
| RD_920718945324_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:Cmcm,id:mp-759198} |
| RD_921267887449_000 | computation | Reference Data From Materials Project: {formula:Ag6GeSO8,spaceGroup:I4_1/amd,id:mp-558786} |
| RD_921698662989_000 | computation | Reference Data From Materials Project: {formula:Ag5(PbO3)2,spaceGroup:P-31m,id:mp-22286} |
| RD_921796050973_000 | computation | Reference Data From Materials Project: {formula:AgBi(PSe3)2,spaceGroup:R-3,id:mp-569126} |
| RD_922358217236_000 | computation | Reference Data From Materials Project: {formula:LiAg,spaceGroup:Pm-3m,id:mp-2426} |
| RD_923150745953_000 | computation | Reference Data From Materials Project: {formula:Ga(Ag3Se2)3,spaceGroup:P2_13,id:mp-27163} |
| RD_923379356874_000 | computation | Reference Data From Materials Project: {formula:K2NaAg3(CN)6,spaceGroup:P-31m,id:mp-6855} |
| RD_924069519471_000 | computation | Reference Data From Materials Project: {formula:Fe2AgS3,spaceGroup:Ccme,id:mp-542627} |
| RD_925304230392_000 | computation | Reference Data From Materials Project: {formula:AgF2,spaceGroup:Pbca,id:mp-2284} |
| RD_925659488091_000 | computation | Reference Data From Materials Project: {formula:SrAgAs,spaceGroup:P6_3/mmc,id:mp-6954} |
| RD_926348567512_000 | computation | Reference Data From Materials Project: {formula:AgSbS2,spaceGroup:I4_1/amd,id:mp-34371} |
| RD_927427151144_000 | computation | Reference Data From Materials Project: {formula:TbAgGe,spaceGroup:P-62m,id:mp-10079} |
| RD_927621897644_000 | computation | Reference Data From Materials Project: {formula:La3AgGeS7,spaceGroup:P6_3,id:mp-617632} |
| RD_927840533434_000 | computation | Reference Data From Materials Project: {formula:KAgC2(SN)2,spaceGroup:Pcab,id:mp-680197} |
| RD_928738812461_000 | computation | Reference Data From Materials Project: {formula:LaInAg2,spaceGroup:Fm-3m,id:mp-568917} |
| RD_929186147985_000 | computation | Reference Data From Materials Project: {formula:InAg3(PO4)2,spaceGroup:C2/m,id:mp-555746} |
| RD_929496571053_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:Pm-3n,id:mp-558154} |
| RD_931330357851_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:P2_1/m,id:mp-752734} |
| RD_931903600641_000 | computation | Reference Data From Materials Project: {formula:Ag2TeO3,spaceGroup:P2_1/c,id:mp-18068} |
| RD_932078413353_000 | computation | Reference Data From Materials Project: {formula:LiAg2F5,spaceGroup:P-1,id:mp-760273} |
| RD_932199045627_000 | computation | Reference Data From Materials Project: {formula:Na7Al11Si13(AgO12)4,spaceGroup:P1,id:mp-686232} |
| RD_933404279317_000 | computation | Reference Data From Materials Project: {formula:Ag2HgS2,spaceGroup:P2_1/c,id:mp-9635} |
| RD_934556588141_000 | computation | Reference Data From Materials Project: {formula:PmAgAu2,spaceGroup:Fm-3m,id:mp-862872} |
| RD_935498997027_000 | computation | Reference Data From Materials Project: {formula:Yb2AgRh,spaceGroup:Fm-3m,id:mp-866206} |
| RD_935576765646_000 | computation | Reference Data From Materials Project: {formula:Ag7NO11,spaceGroup:R3m,id:mp-34787} |
| RD_935716329452_000 | computation | Reference Data From Materials Project: {formula:Ag2Cl3,spaceGroup:R-3c,id:mp-864635} |
| RD_936015181358_000 | computation | Reference Data From Materials Project: {formula:GaAg2,spaceGroup:P-62m,id:mp-578} |
| RD_938372076311_000 | computation | Reference Data From Materials Project: {formula:CsAgBr2,spaceGroup:Ccmm,id:mp-23454} |
| RD_939295412487_000 | computation | Reference Data From Materials Project: {formula:Ag3SNO3,spaceGroup:P2_13,id:mp-556747} |
| RD_939424141527_000 | computation | Reference Data From Materials Project: {formula:PrAgPb,spaceGroup:P6_3mc,id:mp-19712} |
| RD_939425930029_000 | computation | Reference Data From Materials Project: {formula:NdSiAg,spaceGroup:P6_3/mmc,id:mp-37949} |
| RD_940400840225_000 | computation | Reference Data From Materials Project: {formula:Sc6AgTe2,spaceGroup:Pmcn,id:mp-30203} |
| RD_940591127264_000 | computation | Reference Data From Materials Project: {formula:LaAl2Ag3,spaceGroup:P6/mmm,id:mp-16766} |
| RD_940946072304_000 | computation | Reference Data From Materials Project: {formula:LuAgPb,spaceGroup:P-62m,id:mp-16747} |
| RD_941203555583_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_942836113565_000 | computation | Reference Data From Materials Project: {formula:Ag(BCl)6,spaceGroup:Pa3,id:mp-567334} |
| RD_942963109799_000 | computation | Reference Data From Materials Project: {formula:MgCdAg2,spaceGroup:Fm-3m,id:mp-30727} |
| RD_943207721724_000 | computation | Reference Data From Materials Project: {formula:Ag7(PbO3)3,spaceGroup:P-1,id:mp-531125} |
| RD_943482789972_000 | computation | Reference Data From Materials Project: {formula:K3Zr4Ag2F23,spaceGroup:P2_1/c,id:mp-560729} |
| RD_945394354693_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Pmmn,id:mp-545730} |
| RD_945646991507_000 | computation | Reference Data From Materials Project: {formula:DyAgPb,spaceGroup:P6_3mc,id:mp-510687} |
| RD_946703508112_000 | computation | Reference Data From Materials Project: {formula:YbAgPd2,spaceGroup:Fm-3m,id:mp-866177} |
| RD_947067777329_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg2(TeO4)3,spaceGroup:P2_1/c,id:mp-553949} |
| RD_947619156684_000 | computation | Reference Data From Materials Project: {formula:HoInAg2,spaceGroup:Fm-3m,id:mp-30342} |
| RD_948002993149_000 | computation | AgZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_948171302581_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Cmmm,id:mp-561891} |
| RD_948588109867_000 | computation | Reference Data From Materials Project: {formula:Ag4Mo2Se3O16,spaceGroup:Pcmb,id:mp-579107} |
| RD_949038252128_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P2_1,id:mp-31053} |
| RD_949342408990_000 | computation | Reference Data From Materials Project: {formula:PmCdAg2,spaceGroup:Fm-3m,id:mp-862889} |
| RD_949506788476_000 | computation | Reference Data From Materials Project: {formula:Li2InAg,spaceGroup:F-43m,id:mp-30344} |
| RD_949840387440_000 | computation | Reference Data From Materials Project: {formula:KAg2SbS4,spaceGroup:I-42m,id:mp-9490} |
| RD_950931479689_000 | computation | Reference Data From Materials Project: {formula:Li2AgBi,spaceGroup:F-43m,id:mp-569333} |
| RD_950998593441_000 | computation | Reference Data From Materials Project: {formula:LaAgGe,spaceGroup:P6_3mc,id:mp-20568} |
| RD_951055222889_000 | computation | Reference Data From Materials Project: {formula:AcAgTe2,spaceGroup:Fm-3m,id:mp-867311} |
| RD_951424566630_000 | computation | Reference Data From Materials Project: {formula:Ce3SiAgSe7,spaceGroup:P6_3,id:mp-18071} |
| RD_951678035097_000 | computation | Reference Data From Materials Project: {formula:Li3Ag,spaceGroup:Fm-3m,id:mp-865875} |
| RD_952421154353_000 | computation | Reference Data From Materials Project: {formula:SmAgPb,spaceGroup:P6_3mc,id:mp-570855} |
| RD_952909177397_000 | computation | Reference Data From Materials Project: {formula:K2VAgS4,spaceGroup:Fddd,id:mp-8900} |
| RD_952922959997_000 | computation | Reference Data From Materials Project: {formula:KAg3S2,spaceGroup:Fd-3m,id:mp-18577} |
| RD_953117104872_000 | computation | Reference Data From Materials Project: {formula:Yb5Ag3,spaceGroup:I4/mcm,id:mp-571212} |
| RD_953481024086_000 | computation | Reference Data From Materials Project: {formula:CsAgSb4S7,spaceGroup:C2/c,id:mp-554408} |
| RD_953986650543_000 | computation | Reference Data From Materials Project: {formula:Ag2BBr,spaceGroup:Fm-3m,id:mp-631581} |
| RD_953998288498_000 | computation | Reference Data From Materials Project: {formula:K2In3AgSe6,spaceGroup:C2/c,id:mp-21705} |
| RD_954164542199_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_954425206763_000 | computation | Reference Data From Materials Project: {formula:Pr3AgGeS7,spaceGroup:P6_3,id:mp-862792} |
| RD_955369785712_000 | computation | Reference Data From Materials Project: {formula:AgAuS2,spaceGroup:Pccm,id:mp-37920} |
| RD_955927536152_000 | computation | Reference Data From Materials Project: {formula:NaAg(CN)2,spaceGroup:C2/c,id:mp-568422} |
| RD_955991803669_000 | computation | Reference Data From Materials Project: {formula:FeAgTe2,spaceGroup:Pm2_1n,id:mp-685618} |
| RD_956074113605_000 | computation | Reference Data From Materials Project: {formula:Y2TlAg,spaceGroup:Fm-3m,id:mp-865654} |
| RD_957930948322_000 | computation | Reference Data From Materials Project: {formula:AgTeNO5,spaceGroup:Pnca,id:mp-559562} |
| RD_958134816712_000 | computation | Reference Data From Materials Project: {formula:Tl2AgI3,spaceGroup:R-3,id:mp-29012} |
| RD_958255724512_000 | computation | Reference Data From Materials Project: {formula:Ag2SeO4,spaceGroup:Fddd,id:mp-11641} |
| RD_959274781867_000 | computation | Reference Data From Materials Project: {formula:AgBTe4C(OF4)5,spaceGroup:P2_1/c,id:mp-559834} |
| RD_959624334785_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10597) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_960299411323_000 | computation | Reference Data From Materials Project: {formula:YbNdAg2,spaceGroup:Fm-3m,id:mp-865426} |
| RD_960779291441_000 | computation | Reference Data From Materials Project: {formula:K2AgP,spaceGroup:Cmcm,id:mp-9778} |
| RD_963057323589_000 | computation | Reference Data From Materials Project: {formula:AgHg2AsO4,spaceGroup:Pmcb,id:mp-558188} |
| RD_963572071558_000 | computation | Reference Data From Materials Project: {formula:Ce(SiAg)2,spaceGroup:I4/mmm,id:mp-5605} |
| RD_963596335303_000 | computation | Reference Data From Materials Project: {formula:PrAg,spaceGroup:Pm-3m,id:mp-2525} |
| RD_963788304490_000 | computation | Reference Data From Materials Project: {formula:LiAg3F8,spaceGroup:C2/c,id:mp-867824} |
| RD_964143497079_000 | computation | Reference Data From Materials Project: {formula:Lu2AgIr,spaceGroup:Fm-3m,id:mp-866145} |
| RD_964353596243_000 | computation | Reference Data From Materials Project: {formula:Ag2SnO3,spaceGroup:P2_12_12_1,id:mp-680202} |
| RD_964799406035_000 | computation | Reference Data From Materials Project: {formula:Mn2FeAg2(PO4)3,spaceGroup:C2,id:mp-743198} |
| RD_965852866279_000 | computation | Reference Data From Materials Project: {formula:HoAgGe,spaceGroup:P-62m,id:mp-7093} |
| RD_967118759723_000 | computation | Reference Data From Materials Project: {formula:LiAgO2,spaceGroup:P6_3/mmc,id:mp-755585} |
| RD_967461718149_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2/m,id:mp-753209} |
| RD_967523974444_000 | computation | Reference Data From Materials Project: {formula:AgH11C4(SO)3,spaceGroup:P2_1/c,id:mp-560182} |
| RD_967762240333_000 | computation | Reference Data From Materials Project: {formula:CdAgSb,spaceGroup:F-43m,id:mp-542065} |
| RD_968223569372_000 | computation | Reference Data From Materials Project: {formula:Yb2AgGe,spaceGroup:Fm-3m,id:mp-865630} |
| RD_969486399986_000 | computation | Reference Data From Materials Project: {formula:Li3AgF4,spaceGroup:P1,id:mp-758861} |
| RD_969953824267_000 | computation | Reference Data From Materials Project: {formula:TaAgS3,spaceGroup:Cmcm,id:mp-5821} |
| RD_970009932183_000 | computation | Reference Data From Materials Project: {formula:Ca2AgPb,spaceGroup:Fm-3m,id:mp-864991} |
| RD_970099984824_000 | computation | Reference Data From Materials Project: {formula:Ag2O3,spaceGroup:Pn-3m,id:mp-11872} |
| RD_971636614500_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_971922908639_000 | computation | Reference Data From Materials Project: {formula:Ag(CO)2,spaceGroup:C2,id:mp-600237} |
| RD_972042568200_000 | computation | Reference Data From Materials Project: {formula:AgF2,spaceGroup:P2_1/c,id:mp-7715} |
| RD_972069877431_000 | computation | Reference Data From Materials Project: {formula:FeAg(SeO3)2,spaceGroup:Pc2_1n,id:mp-704626} |
| RD_972755474152_000 | computation | Reference Data From Materials Project: {formula:Ag2MoO4,spaceGroup:Fd-3m,id:mp-19318} |
| RD_973000887741_000 | computation | Reference Data From Materials Project: {formula:Ag3I(NO3)2,spaceGroup:P2_12_12_1,id:mp-653562} |
| RD_973060084630_000 | computation | Reference Data From Materials Project: {formula:TmAgPb,spaceGroup:P-62m,id:mp-20522} |
| RD_973109623516_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:Pm-3n,id:mp-558154} |
| RD_973144595572_000 | computation | Reference Data From Materials Project: {formula:PmMgAg2,spaceGroup:Fm-3m,id:mp-862936} |
| RD_974043855777_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2_1/c,id:mp-765191} |
| RD_974665398677_000 | computation | Reference Data From Materials Project: {formula:Ag2HgI4,spaceGroup:I-4,id:mp-23485} |
| RD_974736674675_000 | computation | Reference Data From Materials Project: {formula:AcCdAg2,spaceGroup:Fm-3m,id:mp-867338} |
| RD_975693130970_000 | computation | Reference Data From Materials Project: {formula:AcAgTe2,spaceGroup:Fm-3m,id:mp-867311} |
| RD_975936237881_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:I-4m2,id:mp-684580} |
| RD_976282740735_000 | computation | Reference Data From Materials Project: {formula:Ca2AgSn,spaceGroup:Fm-3m,id:mp-867751} |
| RD_976586206252_000 | computation | Reference Data From Materials Project: {formula:LiAg2Ge,spaceGroup:Fm-3m,id:mp-9472} |
| RD_976783284728_000 | computation | Reference Data From Materials Project: {formula:PmAg3,spaceGroup:Fm-3m,id:mp-862878} |
| RD_976855638135_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:Pm2_1b,id:mp-676581} |
| RD_977414877210_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:P1,id:mp-673825} |
| RD_977662015690_000 | computation | Reference Data From Materials Project: {formula:Li6Ag3F10,spaceGroup:Pna2_1,id:mp-760133} |
| RD_977765425075_000 | computation | Reference Data From Materials Project: {formula:Sc2AgOs,spaceGroup:Fm-3m,id:mp-862431} |
| RD_978423211562_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P6_3mc,id:mp-6917} |
| RD_979101696876_000 | computation | Reference Data From Materials Project: {formula:Ag(BCl)6,spaceGroup:Pa3,id:mp-567334} |
| RD_979878861123_000 | computation | Reference Data From Materials Project: {formula:AgSbTe2,spaceGroup:P4/mmm,id:mp-12359} |
| RD_980399748746_000 | computation | Reference Data From Materials Project: {formula:Ag2BiO3,spaceGroup:Pnn2,id:mp-23558} |
| RD_980435540724_000 | computation | Reference Data From Materials Project: {formula:YbPrAg2,spaceGroup:Fm-3m,id:mp-865947} |
| RD_980464607671_000 | computation | Reference Data From Materials Project: {formula:Lu2TcAg,spaceGroup:Fm-3m,id:mp-865214} |
| RD_980976330480_000 | computation | Reference Data From Materials Project: {formula:Sm(SiAg)2,spaceGroup:I4/mmm,id:mp-567600} |
| RD_981301682870_000 | computation | Reference Data From Materials Project: {formula:Ca19Ag8N7,spaceGroup:Fm-3m,id:mp-5669} |
| RD_981740912951_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-124) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_982511451581_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo2ClO7F3,spaceGroup:P3m1,id:mp-566886} |
| RD_982713664106_000 | computation | Reference Data From Materials Project: {formula:Yb2AgPb,spaceGroup:Fm-3m,id:mp-865662} |
| RD_983655864929_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_984261359215_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-753326} |
| RD_984731373802_000 | computation | Reference Data From Materials Project: {formula:KAgF4,spaceGroup:I4/mcm,id:mp-7387} |
| RD_985370980157_000 | computation | Reference Data From Materials Project: {formula:AgH3O2,spaceGroup:Pbca,id:mp-769355} |
| RD_987534498073_000 | computation | Reference Data From Materials Project: {formula:Ti(Ag4S3)2,spaceGroup:Pc2_1n,id:mp-557833} |
| RD_987609041776_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:R-3m,id:mp-20162} |
| RD_988636766847_000 | computation | Reference Data From Materials Project: {formula:Mg32Al36Ag13,spaceGroup:Im3,id:mp-31506} |
| RD_989045973878_000 | computation | Reference Data From Materials Project: {formula:YbAgSn,spaceGroup:P-6m2,id:mp-11069} |
| RD_989560909966_000 | computation | Reference Data From Materials Project: {formula:AgBO2,spaceGroup:Pbcn,id:mp-559803} |
| RD_989884998211_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo10O33,spaceGroup:P-1,id:mp-504579} |
| RD_990021650557_000 | computation | Reference Data From Materials Project: {formula:LaAgHg2,spaceGroup:Fm-3m,id:mp-867245} |
| RD_990218038587_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_990251471793_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_991340836250_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_991945064927_000 | computation | Reference Data From Materials Project: {formula:AgBiO3,spaceGroup:Cmmm,id:mp-775774} |
| RD_993229818877_000 | computation | Reference Data From Materials Project: {formula:HoAgHg2,spaceGroup:Fm-3m,id:mp-864775} |
| RD_993293946464_000 | computation | Reference Data From Materials Project: {formula:RbAgO,spaceGroup:I4/mmm,id:mp-8603} |
| RD_993793525835_000 | computation | Reference Data From Materials Project: {formula:Mn3AgN,spaceGroup:Pm-3m,id:mp-10666} |
| RD_994203126667_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Fm-3m,id:mp-22919} |
| RD_994361519964_000 | computation | Reference Data From Materials Project: {formula:Sm5AgS8,spaceGroup:I-4,id:mp-37923} |
| RD_994503174212_000 | computation | Reference Data From Materials Project: {formula:CrAgO4,spaceGroup:P2_1/c,id:mp-849702} |
| RD_994542504471_000 | computation | Reference Data From Materials Project: {formula:Si4Ag10O13,spaceGroup:P-1,id:mp-651688} |
| RD_994987906626_000 | computation | Reference Data From Materials Project: {formula:Ag2Mo2O7,spaceGroup:P2_1/c,id:mp-641167} |
| RD_995053808349_000 | computation | Reference Data From Materials Project: {formula:Ag3(Bi2Br3)7,spaceGroup:Pm,id:mp-685586} |
| RD_995141797609_000 | computation | Reference Data From Materials Project: {formula:K2Ag4S3,spaceGroup:C2/m,id:mp-7494} |
| RD_995454837809_000 | computation | Reference Data From Materials Project: {formula:CeAg,spaceGroup:Pm-3m,id:mp-2756} |
| RD_996662146211_000 | computation | Reference Data From Materials Project: {formula:AgGeO3,spaceGroup:Pb2_1m,id:mp-779664} |
| RD_996714430145_000 | computation | Reference Data From Materials Project: {formula:Cs5Ag4C8IN8,spaceGroup:I-43d,id:mp-683972} |
| RD_997208550376_000 | computation | Reference Data From Materials Project: {formula:BaAg2(HgO2)2,spaceGroup:P4/nbm,id:mp-557862} |
| RD_997448637360_000 | computation | Reference Data From Materials Project: {formula:LuCdAg2,spaceGroup:Fm-3m,id:mp-865977} |
| RD_998230944965_000 | computation | Reference Data From Materials Project: {formula:KAg3As2S5,spaceGroup:Pcmn,id:mp-561304} |
| RD_998489329996_000 | computation | Reference Data From Materials Project: {formula:K5Ag2(AsSe3)3,spaceGroup:Pnma,id:mp-570836} |
| RD_998511938309_000 | computation | Reference Data From Materials Project: {formula:Cs2VAgS4,spaceGroup:Fddd,id:mp-8684} |
| Reference Data | Data Method | Description |
|---|---|---|
| RD_000139274786_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_000160544572_000 | computation | Reference Data From Materials Project: {formula:La5Al3Ni2,spaceGroup:Ccmm,id:mp-569071} |
| RD_000967101161_000 | computation | Reference Data From Materials Project: {formula:Sr2YAlCu2O7,spaceGroup:I2cm,id:mp-643741} |
| RD_001097906703_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_001174962663_000 | computation | Reference Data From Materials Project: {formula:K3Li5Al6Si10(O5F)6,spaceGroup:P-1,id:mp-735910} |
| RD_001202619291_000 | computation | Reference Data From Materials Project: {formula:Ca5Al11TlSi13O48,spaceGroup:P1,id:mp-703276} |
| RD_001254899059_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_001662117136_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_001665107667_000 | computation | Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152} |
| RD_002541060730_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084} |
| RD_002606274319_000 | computation | Reference Data From Materials Project: {formula:AlVMoO7,spaceGroup:Pmcn,id:mp-25709} |
| RD_002681148776_000 | computation | Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875} |
| RD_002848398913_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_003559773592_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_003815169846_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_004661538242_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_004693096172_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_004898837392_000 | computation | Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980} |
| RD_004951726842_000 | computation | Reference Data From Materials Project: {formula:KCa2Be2Al(Si2O5)6,spaceGroup:Ccc2,id:mp-693620} |
| RD_005101070313_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-24104} |
| RD_005499242006_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_005521514605_000 | computation | Reference Data From Materials Project: {formula:Sr3AlO4F,spaceGroup:I4/mcm,id:mp-15736} |
| RD_006093301276_000 | computation | Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692} |
| RD_006108027766_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_006300426868_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974} |
| RD_007001823795_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007029786559_000 | computation | Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722} |
| RD_007307543377_000 | computation | Reference Data From Materials Project: {formula:AlAs3(SeCl)4,spaceGroup:C2/c,id:mp-567734} |
| RD_007448101636_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:Pm-3m,id:mp-14254} |
| RD_007582584779_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626502} |
| RD_008103032953_000 | computation | Reference Data From Materials Project: {formula:ErAl9(Fe2Si3)2,spaceGroup:P4_2/nmc,id:mp-569739} |
| RD_008181693259_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008361619588_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_008775818467_000 | computation | Reference Data From Materials Project: {formula:MgBeAl4O8,spaceGroup:P6_3mc,id:mp-554364} |
| RD_008923688826_000 | computation | Reference Data From Materials Project: {formula:Na3AlP2,spaceGroup:Imcb,id:mp-5122} |
| RD_009123401781_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Cmcm,id:mp-9516} |
| RD_009611148687_000 | computation | Reference Data From Materials Project: {formula:AlAgB,spaceGroup:F-43m,id:mp-631568} |
| RD_009637071783_000 | computation | Reference Data From Materials Project: {formula:Sc2AlSi2,spaceGroup:P4/mbm,id:mp-10676} |
| RD_009876247484_000 | computation | Reference Data From Materials Project: {formula:RbAl(SO10)2,spaceGroup:Pa3,id:mp-795584} |
| RD_010254174370_000 | computation | Reference Data From Materials Project: {formula:Gd3Al5O12,spaceGroup:Ia-3d,id:mp-14133} |
| RD_010261501771_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010579519888_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010667644415_000 | computation | Reference Data From Materials Project: {formula:Sm3MnAlS7,spaceGroup:P6_3,id:mp-867965} |
| RD_011335564536_000 | computation | Reference Data From Materials Project: {formula:SmAlSi,spaceGroup:I4_1md,id:mp-12804} |
| RD_011412271837_000 | computation | Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610} |
| RD_011879678193_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
| RD_012151852590_000 | computation | AlSm in AFLOW crystal prototype AB_oP16_57_cd_2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012408617122_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012845853810_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_013826145896_000 | computation | Reference Data From Materials Project: {formula:CaMg2TiAl2SiO10,spaceGroup:P1,id:mp-534863} |
| RD_014127268980_000 | computation | Reference Data From Materials Project: {formula:U(Al2Cr)4,spaceGroup:I4/mmm,id:mp-5544} |
| RD_014146400549_000 | computation | Reference Data From Materials Project: {formula:Al4Ni3,spaceGroup:Ia-3d,id:mp-16515} |
| RD_014312226615_000 | computation | Reference Data From Materials Project: {formula:Mn3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-19553} |
| RD_014383220934_000 | computation | Reference Data From Materials Project: {formula:Mg17Al11Ag,spaceGroup:Cm,id:mp-865489} |
| RD_014492418251_000 | computation | AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i (Ga2O3, ICSD #83645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_014632781584_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Imcm,id:mp-644506} |
| RD_014792328598_000 | computation | Reference Data From Materials Project: {formula:Li3AlMo2(AsO7)2,spaceGroup:P-1,id:mp-565625} |
| RD_014997503185_000 | computation | Reference Data From Materials Project: {formula:Lu3Al5O12,spaceGroup:Ia-3d,id:mp-14132} |
| RD_015214783705_000 | computation | Reference Data From Materials Project: {formula:CeAlNi,spaceGroup:P-62m,id:mp-11351} |
| RD_015945980437_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_015954984158_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-691091} |
| RD_016093457433_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_016218825058_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt2,spaceGroup:P6_3/mmc,id:mp-10906} |
| RD_016396035056_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_016541904832_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_016586659141_000 | computation | Reference Data From Materials Project: {formula:KAlTe2,spaceGroup:C2/c,id:mp-18347} |
| RD_016656588075_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Pmcn,id:mp-4934} |
| RD_016862155294_000 | computation | AlLi in AFLOW crystal prototype AB_hP8_194_bc_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_016914352438_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_12_12_1,id:mp-654956} |
| RD_017086154040_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:P2_1/c,id:mp-697278} |
| RD_017170253378_000 | computation | Reference Data From Materials Project: {formula:Al2FeIr,spaceGroup:Fm-3m,id:mp-866031} |
| RD_017199967819_000 | computation | Reference Data From Materials Project: {formula:Y2MgAl,spaceGroup:Fm-3m,id:mp-865602} |
| RD_017275005952_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_017533081835_000 | computation | Reference Data From Materials Project: {formula:Er3Al3NiGe2,spaceGroup:P-62m,id:mp-12388} |
| RD_017935647795_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_018432003762_000 | computation | Reference Data From Materials Project: {formula:Ce2(Al5Ru)3,spaceGroup:P6_3/mcm,id:mp-567554} |
| RD_018514498577_000 | computation | Reference Data From Materials Project: {formula:Ho3(AlNi3)2,spaceGroup:Im-3m,id:mp-30791} |
| RD_018685845409_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Imma,id:mp-34210} |
| RD_018885821247_000 | computation | Reference Data From Materials Project: {formula:Ce3Mn(Al3Cu)8,spaceGroup:Pm-3m,id:mp-669550} |
| RD_019351535438_000 | computation | Reference Data From Materials Project: {formula:TiAlO3,spaceGroup:R-3,id:mp-774520} |
| RD_019396494186_000 | computation | Reference Data From Materials Project: {formula:Na3AlS3,spaceGroup:P2_1/c,id:mp-560538} |
| RD_019747071330_000 | computation | Reference Data From Materials Project: {formula:Yb(Al5Fe)2,spaceGroup:Ccmm,id:mp-12789} |
| RD_019834440904_000 | computation | Reference Data From Materials Project: {formula:Al5Co2,spaceGroup:P6_3/mmc,id:mp-196} |
| RD_020364143216_000 | computation | Reference Data From Materials Project: {formula:Cs2CaAl4(SiO4)4,spaceGroup:P1,id:mp-677292} |
| RD_020803477765_000 | computation | Reference Data From Materials Project: {formula:HfAlRu2,spaceGroup:Fm-3m,id:mp-864909} |
| RD_021339990262_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-558713} |
| RD_021779322430_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6O25,spaceGroup:R3,id:mp-684833} |
| RD_021807402917_000 | computation | Reference Data From Materials Project: {formula:Lu2AlSi2,spaceGroup:Immm,id:mp-10531} |
| RD_022161462416_000 | computation | Reference Data From Materials Project: {formula:YbBaAl2SiN5O2,spaceGroup:Cc,id:mp-684968} |
| RD_022254207799_000 | computation | Reference Data From Materials Project: {formula:TiAl3,spaceGroup:I4/mmm,id:mp-542915} |
| RD_022313047740_000 | computation | Reference Data From Materials Project: {formula:Ba7Sc6Al2O19,spaceGroup:P6_3/mmc,id:mp-559325} |
| RD_022920050616_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:I4/mcm,id:mp-13997} |
| RD_023147911471_000 | computation | Reference Data From Materials Project: {formula:DyAl4Ni,spaceGroup:Ccmm,id:mp-31180} |
| RD_023428332791_000 | computation | Reference Data From Materials Project: {formula:Al2CdO4,spaceGroup:Fd-3m,id:mp-36866} |
| RD_023614360914_000 | computation | Reference Data From Materials Project: {formula:Tb3Al,spaceGroup:Pm-3m,id:mp-11226} |
| RD_023874545355_000 | computation | Reference Data From Materials Project: {formula:RbAlPdF6,spaceGroup:Pmnb,id:mp-18453} |
| RD_023962763828_000 | computation | Reference Data From Materials Project: {formula:Li9Al(NiO4)2,spaceGroup:Pnma,id:mp-770517} |
| RD_024011980240_000 | computation | Reference Data From Materials Project: {formula:LiAlH4,spaceGroup:P2_1/c,id:mp-27653} |
| RD_024098013490_000 | computation | Reference Data From Materials Project: {formula:SmAl,spaceGroup:Pm-3m,id:mp-11221} |
| RD_024349121940_000 | computation | Reference Data From Materials Project: {formula:AlS2NCl4,spaceGroup:Pmnb,id:mp-559963} |
| RD_024517400240_000 | computation | Reference Data From Materials Project: {formula:PuAl2,spaceGroup:Fd-3m,id:mp-21416} |
| RD_024992410276_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_025109071916_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_025110592014_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_025179915508_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_025339896845_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_025758552666_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiN,spaceGroup:Fd-3m,id:mp-542028} |
| RD_025904490100_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_026017922538_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:P-62m,id:mp-3197} |
| RD_026497495434_000 | computation | Reference Data From Materials Project: {formula:Eu2Al42O65,spaceGroup:P1,id:mp-685394} |
| RD_026697400916_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_027741758397_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Sn,spaceGroup:P-6m2,id:mp-570677} |
| RD_028080638182_000 | computation | Reference Data From Materials Project: {formula:Eu3Al5O12,spaceGroup:Ia-3d,id:mp-21757} |
| RD_028113627050_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:C2/m,id:mp-770727} |
| RD_028369385965_000 | computation | Reference Data From Materials Project: {formula:NaAlGeO4,spaceGroup:P2_1/c,id:mp-14511} |
| RD_028815691077_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-771698} |
| RD_029407089687_000 | computation | Reference Data From Materials Project: {formula:HoAlNi,spaceGroup:P-62m,id:mp-2909} |
| RD_029552527960_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_029672934539_000 | computation | Reference Data From Materials Project: {formula:ScAl2Ni,spaceGroup:Cmcm,id:mp-12781} |
| RD_030444019978_000 | computation | Reference Data From Materials Project: {formula:K2NaAlP2,spaceGroup:Imcb,id:mp-9068} |
| RD_030774507571_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_030856975293_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:Pnmm,id:mp-4693} |
| RD_030979557507_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-626161} |
| RD_031084165843_000 | computation | Reference Data From Materials Project: {formula:Al3H36C12N3F4,spaceGroup:Cmm2,id:mp-686547} |
| RD_031303842632_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R-3c,id:mp-1143} |
| RD_031640499518_000 | computation | Reference Data From Materials Project: {formula:Na2AlSi3HO9,spaceGroup:P-1,id:mp-706617} |
| RD_031753924298_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_031856931092_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_031880486115_000 | computation | Reference Data From Materials Project: {formula:GdAl,spaceGroup:Pm-3m,id:mp-12753} |
| RD_032040013732_000 | computation | Reference Data From Materials Project: {formula:Al4CN3O,spaceGroup:Ccm2_1,id:mp-10990} |
| RD_032053459934_000 | computation | Reference Data From Materials Project: {formula:Ce2Al16Pt9,spaceGroup:Immm,id:mp-570981} |
| RD_032082804504_000 | computation | Reference Data From Materials Project: {formula:Li3Al(BO3)2,spaceGroup:P-1,id:mp-6097} |
| RD_032174605884_000 | computation | Reference Data From Materials Project: {formula:PmAlCu2,spaceGroup:Fm-3m,id:mp-862838} |
| RD_032316881207_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:Imma,id:mp-769644} |
| RD_032354335946_000 | computation | Reference Data From Materials Project: {formula:K2AlPCO7,spaceGroup:P2_1/m,id:mp-767417} |
| RD_032635358092_000 | computation | Reference Data From Materials Project: {formula:Ba10Al3Ge7,spaceGroup:P6_3/mcm,id:mp-27568} |
| RD_032716756125_000 | computation | Reference Data From Materials Project: {formula:La7Ti27Al5(CuO4)24,spaceGroup:P1,id:mp-697332} |
| RD_033155002336_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3B(HO3)4,spaceGroup:P-43n,id:mp-535042} |
| RD_033771214597_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
| RD_033793535273_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:Pm-3m,id:mp-10871} |
| RD_033847645290_000 | computation | Reference Data From Materials Project: {formula:PrAl22O34,spaceGroup:P-1,id:mp-530358} |
| RD_034405892292_000 | computation | Reference Data From Materials Project: {formula:SrAlF5,spaceGroup:P2_1/c,id:mp-16557} |
| RD_034865306662_000 | computation | Reference Data From Materials Project: {formula:RbAl(H2N)4,spaceGroup:P4/n,id:mp-24515} |
| RD_035033636638_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-770702} |
| RD_035114984243_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_035299767364_000 | computation | Reference Data From Materials Project: {formula:K8Al2O7,spaceGroup:P2_1/c,id:mp-778430} |
| RD_035336134217_000 | computation | Reference Data From Materials Project: {formula:Al2CoIr,spaceGroup:Fm-3m,id:mp-867319} |
| RD_035475740216_000 | computation | Reference Data From Materials Project: {formula:Ba7Al13,spaceGroup:P-3m1,id:mp-1952} |
| RD_035505246820_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6CrO16,spaceGroup:Pn2_1a,id:mp-579904} |
| RD_035693322002_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:P6_3/mmc,id:mp-2557} |
| RD_036188688593_000 | computation | Reference Data From Materials Project: {formula:SmAlO3,spaceGroup:Pnam,id:mp-7405} |
| RD_036672240128_000 | computation | Reference Data From Materials Project: {formula:Ca6Mg5Al2Si11O36,spaceGroup:P1,id:mp-699405} |
| RD_036693141626_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_037153700945_000 | computation | AlCr in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_037248482997_000 | computation | Reference Data From Materials Project: {formula:Li2MnAl2O6,spaceGroup:Ccme,id:mp-770689} |
| RD_037402591191_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684677} |
| RD_037485725154_000 | computation | Reference Data From Materials Project: {formula:CeAl3,spaceGroup:P6_3/mmc,id:mp-567305} |
| RD_037662183479_000 | computation | Reference Data From Materials Project: {formula:Mg2Al5Cu6,spaceGroup:Pm3,id:mp-30178} |
| RD_038046403173_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-31c,id:mp-559145} |
| RD_038130533192_000 | computation | AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c (epsilon-NiAl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_038428283545_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_038636673696_000 | computation | Reference Data From Materials Project: {formula:AlI3,spaceGroup:P2_1/c,id:mp-30930} |
| RD_038651028729_000 | computation | Reference Data From Materials Project: {formula:AlCu2Sb(HO)12,spaceGroup:P1,id:mp-532554} |
| RD_039099005052_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Co,spaceGroup:P6_3/mmc,id:mp-567849} |
| RD_039295672915_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pc,id:mp-769801} |
| RD_039406046458_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:P4/mmm,id:mp-5479} |
| RD_039489562514_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_039582829020_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_039602310349_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_039687479410_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_039710717748_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-626470} |
| RD_039940699499_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_040402076565_000 | computation | Reference Data From Materials Project: {formula:Li3AlN2,spaceGroup:Ia3,id:mp-13944} |
| RD_040522420624_000 | computation | Reference Data From Materials Project: {formula:AlH4(SeO4)2,spaceGroup:P2_1/c,id:mp-699431} |
| RD_040650227326_000 | computation | Reference Data From Materials Project: {formula:YAl3(Si5N8)3,spaceGroup:P1,id:mp-532803} |
| RD_040789954486_000 | computation | Reference Data From Materials Project: {formula:Al4Zn4P8H13N3O32,spaceGroup:P1,id:mp-693340} |
| RD_041083110194_000 | computation | Reference Data From Materials Project: {formula:TiAl2O5,spaceGroup:Cmcm,id:mp-4930} |
| RD_041146237946_000 | computation | Reference Data From Materials Project: {formula:Na3AlP8O23,spaceGroup:P4_132,id:mp-14389} |
| RD_041288827376_000 | computation | Reference Data From Materials Project: {formula:La17Al4(Si3N11)3,spaceGroup:F-43m,id:mp-866690} |
| RD_041586446459_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_041608518847_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:Fm-3m,id:mp-9839} |
| RD_041906519543_000 | computation | Surface energy for the {111} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_042735077008_000 | computation | Reference Data From Materials Project: {formula:NaSrAlF6,spaceGroup:Pc2_1n,id:mp-14722} |
| RD_043009969289_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSe2)2,spaceGroup:Cccm,id:mp-8422} |
| RD_043260391456_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:R-3m,id:mp-369} |
| RD_043368343056_000 | computation | Reference Data From Materials Project: {formula:U2(Al3Co)3,spaceGroup:Cmcm,id:mp-641651} |
| RD_043611621878_000 | computation | Reference Data From Materials Project: {formula:Ca12Al11Si3Cl5O32,spaceGroup:P1,id:mp-720971} |
| RD_043637988223_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:C2/m,id:mp-14333} |
| RD_043726286230_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_044008765592_000 | computation | Reference Data From Materials Project: {formula:Lu4Al2O9,spaceGroup:P2_1/c,id:mp-780406} |
| RD_044516921449_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pc2_1b,id:mp-554273} |
| RD_045178811271_000 | computation | Reference Data From Materials Project: {formula:AlP3(HO5)2,spaceGroup:P2_1/c,id:mp-722269} |
| RD_045321025098_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:P1,id:mp-42298} |
| RD_045421124903_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626504} |
| RD_045438474554_000 | computation | Reference Data From Materials Project: {formula:CaAl12O19,spaceGroup:P6_3/mmc,id:mp-28234} |
| RD_045824615929_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:Pm-3m,id:mp-1877} |
| RD_046093367340_000 | computation | AlAu in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_046169513089_000 | computation | Reference Data From Materials Project: {formula:MnAl2P2(HO)18,spaceGroup:P-1,id:mp-541151} |
| RD_046965101957_000 | computation | Reference Data From Materials Project: {formula:Zr6Al16Ru7,spaceGroup:Fm-3m,id:mp-866136} |
| RD_047142825157_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:R-3m,id:mp-15549} |
| RD_047853112878_000 | computation | Reference Data From Materials Project: {formula:NaAlBP2H3O10,spaceGroup:C2/c,id:mp-24646} |
| RD_048308072369_000 | computation | Reference Data From Materials Project: {formula:TmAlCu,spaceGroup:P-62m,id:mp-865402} |
| RD_048867200108_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_049419120736_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3,spaceGroup:F2dd,id:mp-1482} |
| RD_049422964382_000 | computation | Reference Data From Materials Project: {formula:Sc2AlRu,spaceGroup:Fm-3m,id:mp-862546} |
| RD_049805253419_000 | computation | Reference Data From Materials Project: {formula:ZrAlW,spaceGroup:F-43m,id:mp-631503} |
| RD_049876661351_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_049943756027_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_050507652325_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_050893622607_000 | computation | Reference Data From Materials Project: {formula:AlPd5I2,spaceGroup:I4/mmm,id:mp-27393} |
| RD_050912724980_000 | computation | Reference Data From Materials Project: {formula:Y(MnAl2)4,spaceGroup:I4/mmm,id:mp-10896} |
| RD_051127115257_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Imma,id:mp-19843} |
| RD_051459675468_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2_1,id:mp-558056} |
| RD_051516402563_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P6_222,id:mp-770103} |
| RD_051723356156_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:P2aa,id:mp-662566} |
| RD_051765593978_000 | computation | Reference Data From Materials Project: {formula:AlInB,spaceGroup:F-43m,id:mp-631543} |
| RD_051996028170_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:C2/c,id:mp-722997} |
| RD_052290598014_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_052643127612_000 | computation | Reference Data From Materials Project: {formula:Hf5Al3,spaceGroup:P6_3/mcm,id:mp-2361} |
| RD_053086255809_000 | computation | AlV in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_053512063244_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P2_1/m,id:mp-570987} |
| RD_053834547250_000 | computation | Reference Data From Materials Project: {formula:UAl2Cu,spaceGroup:Fm-3m,id:mp-19872} |
| RD_054269075184_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762477} |
| RD_054375240452_000 | computation | Reference Data From Materials Project: {formula:AlFePO5,spaceGroup:P2_1/c,id:mp-505180} |
| RD_054791241423_000 | computation | Reference Data From Materials Project: {formula:Ca6Al7O16,spaceGroup:I-43d,id:mp-721592} |
| RD_055539864222_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:P6_3/mmc,id:mp-755358} |
| RD_056091244444_000 | computation | Reference Data From Materials Project: {formula:Lu2Al3Co,spaceGroup:P6_3/mmc,id:mp-16490} |
| RD_056164401051_000 | computation | Reference Data From Materials Project: {formula:Nd6Al7Si5N3O25,spaceGroup:P1,id:mp-42036} |
| RD_056509159444_000 | computation | Reference Data From Materials Project: {formula:Y2AlSi2,spaceGroup:Immm,id:mp-10527} |
| RD_056633219438_000 | computation | AlMn in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_056725477792_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-559737} |
| RD_057167986288_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_057854225966_000 | computation | Reference Data From Materials Project: {formula:Yb3Al5O12,spaceGroup:Ia-3d,id:mp-3800} |
| RD_057889324654_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:P6_3/mmc,id:mp-7964} |
| RD_058407936102_000 | computation | Reference Data From Materials Project: {formula:CeAl5Pt3,spaceGroup:Pmcn,id:mp-672344} |
| RD_058441617265_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_058735128222_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_058735162209_000 | computation | Reference Data From Materials Project: {formula:Ho2AlZn,spaceGroup:Fm-3m,id:mp-864674} |
| RD_058878426611_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:C2/c,id:mp-9515} |
| RD_059088064973_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3B(HO3)4,spaceGroup:P-43n,id:mp-694981} |
| RD_059094176658_000 | computation | Reference Data From Materials Project: {formula:Dy(Al2Fe)4,spaceGroup:I4/mmm,id:mp-5091} |
| RD_059149152459_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:Fd-3m,id:mp-16720} |
| RD_059428428528_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cc2m,id:mp-675771} |
| RD_059525133846_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P2_1,id:mp-560173} |
| RD_059889734696_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2_1/c,id:mp-755066} |
| RD_060344724349_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14049} |
| RD_061234287290_000 | computation | Reference Data From Materials Project: {formula:TbAl7Au3,spaceGroup:R-3c,id:mp-11033} |
| RD_061281830794_000 | computation | Reference Data From Materials Project: {formula:PrAlSi2,spaceGroup:P-3m1,id:mp-571554} |
| RD_061411014352_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_061563581878_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-560572} |
| RD_061596867229_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_061703550201_000 | computation | Reference Data From Materials Project: {formula:YMgAl,spaceGroup:P-62m,id:mp-13090} |
| RD_061912184682_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P31c,id:mp-9480} |
| RD_063391422193_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_063935955474_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMgAl2F14,spaceGroup:C2/c,id:mp-540862} |
| RD_064293061082_000 | computation | Reference Data From Materials Project: {formula:Al22CdO34,spaceGroup:P2_1/m,id:mp-674298} |
| RD_064588238359_000 | computation | Reference Data From Materials Project: {formula:Np(Al2Cu)4,spaceGroup:I4/mmm,id:mp-5267} |
| RD_064764627300_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:Fd-3m,id:mp-9993} |
| RD_064778888435_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:R-3m,id:mp-23774} |
| RD_064833450634_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_065024990163_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si6SnO22,spaceGroup:P2_1/c,id:mp-867974} |
| RD_065250507000_000 | computation | Reference Data From Materials Project: {formula:KAlSi3O8,spaceGroup:P-1,id:mp-697670} |
| RD_065420281555_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_065470435350_000 | computation | Reference Data From Materials Project: {formula:LaAl2,spaceGroup:Fd-3m,id:mp-2694} |
| RD_065592264313_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_065816835947_000 | computation | Reference Data From Materials Project: {formula:Yb(Al4Co)2,spaceGroup:Pmcb,id:mp-18367} |
| RD_065904937255_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-556886} |
| RD_065973690404_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_066959288636_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_067233338335_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R-3,id:mp-754624} |
| RD_067329607282_000 | computation | Reference Data From Materials Project: {formula:Zr3AlN,spaceGroup:Cmcm,id:mp-27898} |
| RD_067531228806_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3/mmc,id:mp-11209} |
| RD_067574822878_000 | computation | Reference Data From Materials Project: {formula:La4Al2O9,spaceGroup:P2_1/c,id:mp-781707} |
| RD_067801901890_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SO10)2,spaceGroup:Pa3,id:mp-720464} |
| RD_067959479965_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684990} |
| RD_068320234509_000 | computation | Reference Data From Materials Project: {formula:TaTiAl,spaceGroup:F-43m,id:mp-631484} |
| RD_068374476778_000 | computation | Reference Data From Materials Project: {formula:Mg2Al4Si5O18,spaceGroup:Cccm,id:mp-6174} |
| RD_068387247078_000 | computation | Reference Data From Materials Project: {formula:NdAl3,spaceGroup:P6_3/mmc,id:mp-16513} |
| RD_068923243737_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3IO12,spaceGroup:P-43n,id:mp-23655} |
| RD_069435453471_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:P6/mmm,id:mp-669} |
| RD_069623004602_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_070089556879_000 | computation | AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c (epsilon-NiAl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_070139759261_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-705606} |
| RD_070261871285_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_070377667468_000 | computation | Reference Data From Materials Project: {formula:LiCa2Al,spaceGroup:Fm-3m,id:mp-862632} |
| RD_070505865805_000 | computation | Reference Data From Materials Project: {formula:Li9Al3P8O29,spaceGroup:P-3c1,id:mp-560209} |
| RD_070511623732_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_071236813845_000 | computation | Reference Data From Materials Project: {formula:AlPNCl5,spaceGroup:P-1,id:mp-567975} |
| RD_071272002361_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_071586938998_000 | computation | Reference Data From Materials Project: {formula:Ce3Mn(Al3Cu)8,spaceGroup:Pm-3m,id:mp-669550} |
| RD_071661337007_000 | computation | Reference Data From Materials Project: {formula:Pr2Al19Co6,spaceGroup:C2/m,id:mp-582996} |
| RD_071935790762_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:Fm-3m,id:mp-644092} |
| RD_072414120163_000 | computation | Reference Data From Materials Project: {formula:NaAlH4,spaceGroup:I4_1/a,id:mp-23704} |
| RD_072476533580_000 | computation | Reference Data From Materials Project: {formula:LiNd2Al,spaceGroup:Fm-3m,id:mp-866017} |
| RD_072801047546_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_073271873887_000 | computation | Reference Data From Materials Project: {formula:CsAlO2,spaceGroup:Fd-3m,id:mp-14069} |
| RD_073475007867_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:F2dd,id:mp-510599} |
| RD_073721928045_000 | computation | Reference Data From Materials Project: {formula:AlTlF4,spaceGroup:I4/mcm,id:mp-557233} |
| RD_073894237830_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_074031432793_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074376659992_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_074393512152_000 | computation | Reference Data From Materials Project: {formula:KAlH6(OF3)2,spaceGroup:Pa3,id:mp-723378} |
| RD_074739977449_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074774406248_000 | computation | Reference Data From Materials Project: {formula:AlCrCu2,spaceGroup:Fm-3m,id:mp-16494} |
| RD_074891808039_000 | computation | Reference Data From Materials Project: {formula:Al14Co5Si2,spaceGroup:Pbnm,id:mp-645302} |
| RD_074942655584_000 | computation | Reference Data From Materials Project: {formula:PmAlAu2,spaceGroup:Fm-3m,id:mp-862836} |
| RD_075115340677_000 | computation | Reference Data From Materials Project: {formula:Yb2Ba2Al4Si3(N5O2)2,spaceGroup:P1,id:mp-684853} |
| RD_075185632328_000 | computation | Reference Data From Materials Project: {formula:Zr5Al4,spaceGroup:P6_3/mcm,id:mp-570774} |
| RD_075362095965_000 | computation | Reference Data From Materials Project: {formula:Li2NdAl,spaceGroup:Fm-3m,id:mp-866178} |
| RD_075691097535_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:P-4m2,id:mp-34993} |
| RD_075968394392_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_076380911330_000 | computation | Reference Data From Materials Project: {formula:NaAlH24(SO10)2,spaceGroup:Pa3,id:mp-24046} |
| RD_076788421882_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_076881899433_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_077263604352_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_077601905105_000 | computation | Reference Data From Materials Project: {formula:Na2AlFeF7,spaceGroup:C2/c,id:mp-699582} |
| RD_077757802621_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:R-3m,id:mp-898} |
| RD_077911153873_000 | computation | Reference Data From Materials Project: {formula:Sr10Al2ClF25,spaceGroup:Fd-3m,id:mp-555507} |
| RD_077939843514_000 | computation | Reference Data From Materials Project: {formula:CeAlRu,spaceGroup:Pmnb,id:mp-604008} |
| RD_078000433071_000 | computation | Reference Data From Materials Project: {formula:Al3Au8,spaceGroup:R-3c,id:mp-16480} |
| RD_078174369801_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-560196} |
| RD_078951619696_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_079272219488_000 | computation | Reference Data From Materials Project: {formula:Al24Tl10Cd7(SiO4)24,spaceGroup:P1,id:mp-697313} |
| RD_079458812434_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_079593883782_000 | computation | Reference Data From Materials Project: {formula:Al10ZnO16,spaceGroup:R3m,id:mp-760795} |
| RD_079746833989_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_079758892182_000 | computation | Reference Data From Materials Project: {formula:Tb(AlGe)2,spaceGroup:P-3m1,id:mp-7157} |
| RD_079813496836_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_079890988578_000 | computation | Reference Data From Materials Project: {formula:Ca3AlN3,spaceGroup:P2_1/c,id:mp-29596} |
| RD_079897210609_000 | computation | Reference Data From Materials Project: {formula:Li3AlF6,spaceGroup:C2/c,id:mp-15254} |
| RD_080069267897_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P1,id:mp-531459} |
| RD_080138292432_000 | computation | Reference Data From Materials Project: {formula:UAl4Co,spaceGroup:P-62m,id:mp-30914} |
| RD_080157639432_000 | computation | Reference Data From Materials Project: {formula:YAlGe,spaceGroup:Cmcm,id:mp-29736} |
| RD_080180767558_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_080774462502_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705646} |
| RD_081933377878_000 | computation | Reference Data From Materials Project: {formula:Al2IrOs,spaceGroup:Fm-3m,id:mp-866284} |
| RD_082303465586_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_082794335055_000 | computation | Reference Data From Materials Project: {formula:HoAl7Au3,spaceGroup:R-3c,id:mp-16621} |
| RD_082946143999_000 | computation | Reference Data From Materials Project: {formula:KAl2NiP3(H2O7)2,spaceGroup:C2/c,id:mp-744988} |
| RD_083060203903_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_083093377845_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:Pbnm,id:mp-3792} |
| RD_083430142512_000 | computation | AlPt in AFLOW crystal prototype AB2_oP24_51_afj_cf2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_083437005955_000 | computation | Reference Data From Materials Project: {formula:Al4P4H11C3NO18,spaceGroup:P-1,id:mp-709031} |
| RD_083755229143_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-604420} |
| RD_083958288113_000 | computation | Reference Data From Materials Project: {formula:AlTeI7,spaceGroup:Pc,id:mp-29407} |
| RD_084167075848_000 | computation | Reference Data From Materials Project: {formula:K4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23149} |
| RD_084292296128_000 | computation | Reference Data From Materials Project: {formula:Al7CoCu2,spaceGroup:P4/mnc,id:mp-17856} |
| RD_084316504305_000 | computation | Reference Data From Materials Project: {formula:Ta2Al,spaceGroup:P4_2/mnm,id:mp-639874} |
| RD_084794805809_000 | computation | AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_084876280013_000 | computation | Reference Data From Materials Project: {formula:Al2Te3,spaceGroup:P2_1/c,id:mp-29502} |
| RD_085191732039_000 | computation | Reference Data From Materials Project: {formula:TbAl2,spaceGroup:Fd-3m,id:mp-756} |
| RD_085485857755_000 | computation | Reference Data From Materials Project: {formula:AlSiP3,spaceGroup:Pnam,id:mp-5168} |
| RD_085499535911_000 | computation | Reference Data From Materials Project: {formula:MnAl2Sb2(PO4)6,spaceGroup:P2_1/c,id:mp-694940} |
| RD_085754855040_000 | computation | Reference Data From Materials Project: {formula:AlBiSCl4,spaceGroup:I-4,id:mp-561350} |
| RD_085981944220_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_086011943247_000 | computation | Reference Data From Materials Project: {formula:Mn2AlRe,spaceGroup:Fm-3m,id:mp-864989} |
| RD_086062619117_000 | computation | Reference Data From Materials Project: {formula:Nd8AlSi3(NO5)3,spaceGroup:P1,id:mp-677348} |
| RD_086066972850_000 | computation | AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f (PdAl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_086519173369_000 | computation | Reference Data From Materials Project: {formula:Al(SeCl2)2,spaceGroup:Pmcb,id:mp-574529} |
| RD_087131538480_000 | computation | Reference Data From Materials Project: {formula:Al8Mo3,spaceGroup:C2/m,id:mp-2733} |
| RD_087208706060_000 | computation | Reference Data From Materials Project: {formula:ZrAlAu2,spaceGroup:Fm-3m,id:mp-864878} |
| RD_087554853398_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H18ClO38,spaceGroup:F-43m,id:mp-706657} |
| RD_088003736125_000 | computation | Reference Data From Materials Project: {formula:GdAl22O34,spaceGroup:P-1,id:mp-530682} |
| RD_088103262982_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_088218590174_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_088587765356_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_088690539996_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pa3,id:mp-12147} |
| RD_088997506975_000 | computation | Reference Data From Materials Project: {formula:Sc2AlRu,spaceGroup:Fm-3m,id:mp-862546} |
| RD_089331230974_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni2,spaceGroup:P6/mmm,id:mp-5063} |
| RD_089400611238_000 | computation | Reference Data From Materials Project: {formula:CaScAlSiO6,spaceGroup:P2_1/c,id:mp-39167} |
| RD_089478034320_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_089548365824_000 | computation | Reference Data From Materials Project: {formula:CaZrAl9BO18,spaceGroup:P6_3/m,id:mp-559642} |
| RD_089758968411_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Sb3,spaceGroup:P2_1/c,id:mp-30039} |
| RD_090042678360_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_090346492880_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_091251219495_000 | computation | Reference Data From Materials Project: {formula:Al(MoS2)4,spaceGroup:F-43m,id:mp-3861} |
| RD_091396154769_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_091521096149_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:P-62m,id:mp-554899} |
| RD_091537423212_000 | computation | Reference Data From Materials Project: {formula:AlVO3,spaceGroup:Cm,id:mp-766773} |
| RD_091608133174_000 | computation | Reference Data From Materials Project: {formula:AlBPbO4,spaceGroup:Pcnb,id:mp-558137} |
| RD_092715255484_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3IO12,spaceGroup:P-43n,id:mp-557456} |
| RD_092768825745_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:Pm-3m,id:mp-569775} |
| RD_093103112367_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_093159381517_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19533} |
| RD_093211765372_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:Ccmm,id:mp-756705} |
| RD_093680387910_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:P2_1/c,id:mp-556505} |
| RD_094020130349_000 | computation | Reference Data From Materials Project: {formula:Al2Si4O11,spaceGroup:P-1,id:mp-707135} |
| RD_094259748817_000 | computation | Reference Data From Materials Project: {formula:Al2H18SO15,spaceGroup:P2_1/c,id:mp-720965} |
| RD_094583306389_000 | computation | Reference Data From Materials Project: {formula:AlH14C4NOF4,spaceGroup:P-1,id:mp-572874} |
| RD_094879799959_000 | computation | Reference Data From Materials Project: {formula:MnAl6,spaceGroup:Cmcm,id:mp-173} |
| RD_094955440820_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_095067140612_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625774} |
| RD_095270362661_000 | computation | Reference Data From Materials Project: {formula:HoAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-8888} |
| RD_095304506426_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762476} |
| RD_095308641070_000 | computation | Reference Data From Materials Project: {formula:Al2PbO4,spaceGroup:C2cm,id:mp-21892} |
| RD_095458332724_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095607097419_000 | computation | Reference Data From Materials Project: {formula:TmAl3,spaceGroup:Pm-3m,id:mp-768} |
| RD_095679047551_000 | computation | Reference Data From Materials Project: {formula:Tb2AlCo2,spaceGroup:Immm,id:mp-13432} |
| RD_095750019737_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:C2/c,id:mp-6340} |
| RD_095758804069_000 | computation | Reference Data From Materials Project: {formula:Mg4AlSi6,spaceGroup:C2/m,id:mp-31405} |
| RD_095887312547_000 | computation | Reference Data From Materials Project: {formula:Tb(AlGe)2,spaceGroup:P-3m1,id:mp-7157} |
| RD_096061603696_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_096457331354_000 | computation | Reference Data From Materials Project: {formula:Al2Si(O2F)2,spaceGroup:Pcmn,id:mp-6280} |
| RD_096603823768_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_097247318045_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_097345164466_000 | computation | Reference Data From Materials Project: {formula:Al17(Re2Si)2,spaceGroup:Pm3,id:mp-16569} |
| RD_097365518974_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-569916} |
| RD_097380274062_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_097863564652_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_098432305060_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_098574988585_000 | computation | Reference Data From Materials Project: {formula:GdAl2Ni,spaceGroup:Cmcm,id:mp-630019} |
| RD_098690504485_000 | computation | Reference Data From Materials Project: {formula:Sr14Al8Ge3,spaceGroup:R-3,id:mp-571416} |
| RD_098791612368_000 | computation | Reference Data From Materials Project: {formula:SmAl3Pd2,spaceGroup:P6/mmm,id:mp-11539} |
| RD_100251649843_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_100791859147_000 | computation | Reference Data From Materials Project: {formula:BaNa2Al4(SiO4)4,spaceGroup:Iba2,id:mp-6875} |
| RD_100978250860_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_101104095942_000 | computation | Reference Data From Materials Project: {formula:Al6Tc,spaceGroup:Cmcm,id:mp-16718} |
| RD_101417371569_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_102001880091_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14049} |
| RD_102238281257_000 | computation | Reference Data From Materials Project: {formula:Al2Tl3(PO4)3,spaceGroup:Pnam,id:mp-555644} |
| RD_102815246454_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Fd-3m,id:mp-688785} |
| RD_103065633505_000 | computation | Reference Data From Materials Project: {formula:Eu(AlAu)2,spaceGroup:P4/nmm,id:mp-13485} |
| RD_103157051419_000 | computation | Reference Data From Materials Project: {formula:CaAl2H16N9,spaceGroup:C2/c,id:mp-707040} |
| RD_103497879467_000 | computation | Reference Data From Materials Project: {formula:GdAl4Ge2Au,spaceGroup:R-3m,id:mp-672244} |
| RD_103517577036_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_103528842709_000 | computation | Reference Data From Materials Project: {formula:Ti6Al16Ni7,spaceGroup:Fm-3m,id:mp-865235} |
| RD_103712113247_000 | computation | Reference Data From Materials Project: {formula:Na2Li3Ti3Al(PO4)6,spaceGroup:R3,id:mp-769078} |
| RD_103727218225_000 | computation | Reference Data From Materials Project: {formula:AlH20C2S2NO14,spaceGroup:Pc,id:mp-708992} |
| RD_104170162281_000 | computation | Reference Data From Materials Project: {formula:K3Al4P2O8F9,spaceGroup:P2_1/m,id:mp-558240} |
| RD_104580786833_000 | computation | Reference Data From Materials Project: {formula:AlAu2,spaceGroup:Pmnn,id:mp-30550} |
| RD_104662652430_000 | computation | Reference Data From Materials Project: {formula:K4Nb11Al2O20F,spaceGroup:I4/mmm,id:mp-557200} |
| RD_104663786151_000 | computation | AlFe in AFLOW crystal prototype A9B2_aP22_1_18a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_105201010192_000 | computation | Reference Data From Materials Project: {formula:MnAlP2(HO)15,spaceGroup:P-1,id:mp-763195} |
| RD_105571059641_000 | computation | Reference Data From Materials Project: {formula:Nd7Al7Co6,spaceGroup:P4/mbm,id:mp-4983} |
| RD_105956674410_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_106080586504_000 | computation | Reference Data From Materials Project: {formula:La2Al3Ge4,spaceGroup:Cmce,id:mp-669456} |
| RD_106168113553_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_106172573293_000 | computation | Reference Data From Materials Project: {formula:SrAl4,spaceGroup:I4/mmm,id:mp-2775} |
| RD_106376039331_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6TeO12,spaceGroup:I-43m,id:mp-15312} |
| RD_106641360005_000 | computation | Reference Data From Materials Project: {formula:Th2AlH4,spaceGroup:I4/mcm,id:mp-24083} |
| RD_106888300789_000 | computation | AlAu in AFLOW crystal prototype AB2_oP30_58_a2g_5g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_106893776396_000 | computation | Reference Data From Materials Project: {formula:HoAlB14,spaceGroup:Imma,id:mp-569726} |
| RD_107057712595_000 | computation | Reference Data From Materials Project: {formula:LaAl2Ag3,spaceGroup:P6/mmm,id:mp-16766} |
| RD_107156827480_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:Pmnn,id:mp-601275} |
| RD_107244328613_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_107246063091_000 | computation | Reference Data From Materials Project: {formula:Pr(AlBr4)3,spaceGroup:P3_121,id:mp-567874} |
| RD_107321874047_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_107423383338_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_107759242045_000 | computation | Reference Data From Materials Project: {formula:Al3Cr,spaceGroup:I4/mmm,id:mp-867780} |
| RD_108246877511_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Co,spaceGroup:P-62m,id:mp-12760} |
| RD_108501906231_000 | computation | Reference Data From Materials Project: {formula:Mg3(TiAl9)2,spaceGroup:Fd-3m,id:mp-684031} |
| RD_108528995349_000 | computation | Reference Data From Materials Project: {formula:Mn3Al10,spaceGroup:P6_3/mmc,id:mp-16511} |
| RD_108647133379_000 | computation | Reference Data From Materials Project: {formula:CaTaAlO5,spaceGroup:C2/c,id:mp-15733} |
| RD_108868131773_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Pb,spaceGroup:P-6m2,id:mp-568809} |
| RD_109025172092_000 | computation | Reference Data From Materials Project: {formula:AlSeBr7,spaceGroup:Pc,id:mp-29408} |
| RD_109340623849_000 | computation | Reference Data From Materials Project: {formula:SrAl9Co2,spaceGroup:P6/mmm,id:mp-16491} |
| RD_109459601068_000 | computation | Reference Data From Materials Project: {formula:Pr3AlN,spaceGroup:Pm-3m,id:mp-20684} |
| RD_109941627295_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:C2/m,id:mp-39647} |
| RD_109994806275_000 | computation | Reference Data From Materials Project: {formula:HoAlO3,spaceGroup:Pbnm,id:mp-4891} |
| RD_110154037525_000 | computation | Reference Data From Materials Project: {formula:GdAl2,spaceGroup:Fd-3m,id:mp-19923} |
| RD_110653685027_000 | computation | Reference Data From Materials Project: {formula:NpAl3,spaceGroup:Pm-3m,id:mp-2573} |
| RD_110959871946_000 | computation | Reference Data From Materials Project: {formula:Ca2Al3Si3HO13,spaceGroup:Pmcn,id:mp-23915} |
| RD_111150619605_000 | computation | Reference Data From Materials Project: {formula:AlAu2,spaceGroup:Pmnb,id:mp-569558} |
| RD_111402904590_000 | computation | Reference Data From Materials Project: {formula:HoAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-8888} |
| RD_111518066748_000 | computation | Reference Data From Materials Project: {formula:Tm2AlOs,spaceGroup:Fm-3m,id:mp-865283} |
| RD_111652753638_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_111968599993_000 | computation | Reference Data From Materials Project: {formula:AlBiTeCl4,spaceGroup:I-4,id:mp-628665} |
| RD_112454661906_000 | computation | Reference Data From Materials Project: {formula:MnAlF5,spaceGroup:Cmcm,id:mp-556284} |
| RD_112839897662_000 | computation | Reference Data From Materials Project: {formula:AlCr3B4,spaceGroup:Pmmm,id:mp-637575} |
| RD_112965100026_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-558713} |
| RD_113221237335_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_113565582295_000 | computation | Reference Data From Materials Project: {formula:LuAlB4,spaceGroup:Pmcb,id:mp-8631} |
| RD_113641954499_000 | computation | AlO in AFLOW crystal prototype A2B3_oC20_63_ac_cf (metal-oxide; Al2O3, ICSD #161062). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_114170917168_000 | computation | Reference Data From Materials Project: {formula:NaAlP2O7,spaceGroup:P2_1/c,id:mp-16777} |
| RD_114290416940_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_114308744036_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:P-1,id:mp-640357} |
| RD_114508822618_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_114594206060_000 | computation | Reference Data From Materials Project: {formula:Al2ZnS4,spaceGroup:Fd-3m,id:mp-4842} |
| RD_114824880700_000 | computation | Reference Data From Materials Project: {formula:Sr2Al6O11,spaceGroup:Pnmn,id:mp-30906} |
| RD_115451225942_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_115553054053_000 | computation | Reference Data From Materials Project: {formula:Al2Si2CuO7F2,spaceGroup:Pbnm,id:mp-557084} |
| RD_116346235466_000 | computation | Reference Data From Materials Project: {formula:Ca(Al5Cr)2,spaceGroup:P4/nmm,id:mp-18142} |
| RD_117116330831_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al2Si3)2,spaceGroup:P-3m1,id:mp-29113} |
| RD_117926260902_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_118011661968_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P6_3,id:mp-559390} |
| RD_118257218774_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_118616474267_000 | computation | Reference Data From Materials Project: {formula:NaCaAlSi2O7,spaceGroup:P2_12_12_1,id:mp-686735} |
| RD_118746318307_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_118964571863_000 | computation | Reference Data From Materials Project: {formula:Tb6Al3Si,spaceGroup:I4/mcm,id:mp-17652} |
| RD_119877016779_000 | computation | AlCr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_120142496634_000 | computation | Reference Data From Materials Project: {formula:Hf5Al3,spaceGroup:P6_3/mcm,id:mp-2361} |
| RD_120241649398_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_120473522919_000 | computation | Reference Data From Materials Project: {formula:SmAl2,spaceGroup:Fd-3m,id:mp-2358} |
| RD_120641731873_000 | computation | Reference Data From Materials Project: {formula:HfAl3,spaceGroup:I4/mmm,id:mp-568718} |
| RD_120751251946_000 | computation | AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_121011137487_000 | computation | Reference Data From Materials Project: {formula:Al13Co4,spaceGroup:Pmnn,id:mp-30751} |
| RD_121056026321_000 | computation | Reference Data From Materials Project: {formula:KAlO2,spaceGroup:Pbca,id:mp-5525} |
| RD_121407553996_000 | computation | Reference Data From Materials Project: {formula:Ba10Al3Ge7,spaceGroup:P6_3/mcm,id:mp-27568} |
| RD_121509201639_000 | computation | Reference Data From Materials Project: {formula:AlP(H2O3)2,spaceGroup:Pbca,id:mp-24045} |
| RD_121572619623_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_121654987433_000 | computation | Reference Data From Materials Project: {formula:Al5BO9,spaceGroup:Ccm2_1,id:mp-3281} |
| RD_122342484320_000 | computation | Reference Data From Materials Project: {formula:Y3Sc2Al3O12,spaceGroup:Ia-3d,id:mp-14678} |
| RD_122442571427_000 | computation | Reference Data From Materials Project: {formula:Ba2Tm2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684728} |
| RD_122678190142_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Sn,spaceGroup:P-6m2,id:mp-570677} |
| RD_122704949680_000 | computation | Reference Data From Materials Project: {formula:Ce(AlZn)2,spaceGroup:I4/mmm,id:mp-3286} |
| RD_122799212217_000 | computation | Reference Data From Materials Project: {formula:Sc(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3701} |
| RD_123121512901_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_123337195033_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123405121578_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123691210963_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4/mcm,id:mp-557911} |
| RD_123700347172_000 | computation | Reference Data From Materials Project: {formula:CeAlRh,spaceGroup:Pmnb,id:mp-3344} |
| RD_123955934093_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_124234468922_000 | computation | Reference Data From Materials Project: {formula:U(MnAl2)4,spaceGroup:I4/mmm,id:mp-20704} |
| RD_124296463458_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_124901883946_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Fe,spaceGroup:P-62m,id:mp-11038} |
| RD_124967432480_000 | computation | Reference Data From Materials Project: {formula:BeAlH5,spaceGroup:C2/c,id:mp-23720} |
| RD_125464176839_000 | computation | Reference Data From Materials Project: {formula:LiAl(PO3)4,spaceGroup:Pbna,id:mp-559987} |
| RD_125464751544_000 | computation | Reference Data From Materials Project: {formula:BaAlSi,spaceGroup:P-6m2,id:mp-13149} |
| RD_126436190893_000 | computation | Reference Data From Materials Project: {formula:HoAlAg2,spaceGroup:Fm-3m,id:mp-861934} |
| RD_126792211148_000 | computation | Reference Data From Materials Project: {formula:Li3AlH6,spaceGroup:R-3,id:mp-31096} |
| RD_127068464744_000 | computation | Reference Data From Materials Project: {formula:CeAl5Ni2,spaceGroup:Immm,id:mp-4817} |
| RD_127368048862_000 | computation | AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_128067158765_000 | computation | Reference Data From Materials Project: {formula:Eu(Al10V)2,spaceGroup:Fd-3m,id:mp-567527} |
| RD_128370212498_000 | computation | Reference Data From Materials Project: {formula:Sm3Al5O12,spaceGroup:Ia-3d,id:mp-780370} |
| RD_128471238070_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_128477011282_000 | computation | Reference Data From Materials Project: {formula:LiAl2H6ClO6,spaceGroup:P6_3/mcm,id:mp-643655} |
| RD_128565127450_000 | computation | Reference Data From Materials Project: {formula:Tb2AlGe3,spaceGroup:Pmnb,id:mp-571381} |
| RD_129203744841_000 | computation | Reference Data From Materials Project: {formula:Al2(MoO4)3,spaceGroup:P2_1/c,id:mp-579296} |
| RD_129684434132_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_129795917710_000 | computation | Reference Data From Materials Project: {formula:LiAlSe2,spaceGroup:P2_1nb,id:mp-7117} |
| RD_130409396559_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_130761842004_000 | computation | Reference Data From Materials Project: {formula:YbAlAu,spaceGroup:Pmnb,id:mp-12784} |
| RD_130884429604_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_131355397606_000 | computation | Reference Data From Materials Project: {formula:Na4Al2Si6ClO24,spaceGroup:P1,id:mp-720655} |
| RD_131366048372_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_131607210638_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_131727364889_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_131961328832_000 | computation | Reference Data From Materials Project: {formula:AlCuAu2,spaceGroup:Fm-3m,id:mp-867306} |
| RD_132535084539_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_132618309308_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2NiH10,spaceGroup:P-62c,id:mp-697624} |
| RD_132781573850_000 | computation | Reference Data From Materials Project: {formula:Li3AlF6,spaceGroup:P2_1cn,id:mp-556020} |
| RD_133735591741_000 | computation | Reference Data From Materials Project: {formula:AlCuPd2,spaceGroup:Fm-3m,id:mp-866296} |
| RD_133786035425_000 | computation | Reference Data From Materials Project: {formula:Dy6Ti4Al43,spaceGroup:P6_3/mcm,id:mp-567159} |
| RD_133827294203_000 | computation | Reference Data From Materials Project: {formula:LiAlCrO3,spaceGroup:P-1,id:mp-770544} |
| RD_134292787630_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_134384468780_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_134510749112_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_134758561677_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_135004654704_000 | computation | Reference Data From Materials Project: {formula:Al3(PO4)4,spaceGroup:P-3c1,id:mp-608080} |
| RD_135148377597_000 | computation | Reference Data From Materials Project: {formula:AlSn,spaceGroup:P-6m2,id:mp-7760} |
| RD_135303092183_000 | computation | Reference Data From Materials Project: {formula:Sm3(AlNi3)2,spaceGroup:Im-3m,id:mp-573541} |
| RD_135481083714_000 | computation | Reference Data From Materials Project: {formula:Al(FeB)2,spaceGroup:Cmmm,id:mp-3805} |
| RD_135525773866_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:Pm,id:mp-696353} |
| RD_135901663581_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:I4_1/amd,id:mp-684638} |
| RD_136086606536_000 | computation | Reference Data From Materials Project: {formula:AlNiH16N(OF)6,spaceGroup:P2_1/c,id:mp-773587} |
| RD_136193747522_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_136490840934_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_221,id:mp-3955} |
| RD_136503564336_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2B2O7,spaceGroup:P2_1/c,id:mp-559284} |
| RD_136528032675_000 | computation | Reference Data From Materials Project: {formula:AlCrRu2,spaceGroup:Fm-3m,id:mp-862781} |
| RD_137097899375_000 | computation | Reference Data From Materials Project: {formula:ScAlCo2,spaceGroup:Fm-3m,id:mp-862602} |
| RD_137276375292_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-655048} |
| RD_137346852472_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_137396419991_000 | computation | Reference Data From Materials Project: {formula:Al24Zn3O40,spaceGroup:Cm,id:mp-531864} |
| RD_137785188286_000 | computation | Reference Data From Materials Project: {formula:Ce(TiAl10)2,spaceGroup:Fd-3m,id:mp-567387} |
| RD_138192527942_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:Pm-3m,id:mp-10907} |
| RD_138550674778_000 | computation | Reference Data From Materials Project: {formula:BaNa2Al4(SiO4)4,spaceGroup:Cc,id:mp-686310} |
| RD_139381188735_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:Fd-3m,id:mp-472} |
| RD_139395349580_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-33335} |
| RD_140371355978_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si9ClO24,spaceGroup:P1,id:mp-676431} |
| RD_140530534978_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_140709966305_000 | computation | Reference Data From Materials Project: {formula:Ce3AlN,spaceGroup:Pm-3m,id:mp-10881} |
| RD_140853584538_000 | computation | Reference Data From Materials Project: {formula:Al23V4,spaceGroup:P6_3/mmc,id:mp-30335} |
| RD_141205116009_000 | computation | AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_141455257627_000 | computation | Reference Data From Materials Project: {formula:TbAlNi,spaceGroup:P-62m,id:mp-11538} |
| RD_142027944034_000 | computation | Reference Data From Materials Project: {formula:Al2RuRh,spaceGroup:Fm-3m,id:mp-867326} |
| RD_142037997484_000 | computation | Reference Data From Materials Project: {formula:Cs6K3AlSb4,spaceGroup:P6_3/mmc,id:mp-17120} |
| RD_142077942201_000 | computation | Reference Data From Materials Project: {formula:Al17(Re2Si)2,spaceGroup:Pm3,id:mp-16569} |
| RD_142221985793_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_142367313293_000 | computation | Reference Data From Materials Project: {formula:CaAlBO4,spaceGroup:Ccc2,id:mp-559759} |
| RD_142529099404_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pmnb,id:mp-770629} |
| RD_142581285423_000 | computation | Reference Data From Materials Project: {formula:Be3Al2(SiO3)6,spaceGroup:P6/mcc,id:mp-6030} |
| RD_142664967319_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_142694148912_000 | computation | Reference Data From Materials Project: {formula:AlH12(NO5)3,spaceGroup:Ia3,id:mp-699485} |
| RD_143145349590_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_144095434182_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Fm-3m,id:mp-672232} |
| RD_144180445894_000 | computation | Reference Data From Materials Project: {formula:AlCuSe2,spaceGroup:I-42d,id:mp-8016} |
| RD_144652300640_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:P6_3/mmc,id:mp-12553} |
| RD_144792412258_000 | computation | AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_144961792786_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:P2_1/c,id:mp-770400} |
| RD_145140941321_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlGe2)2,spaceGroup:C2/m,id:mp-571216} |
| RD_145812983743_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_145818753634_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_145891257639_000 | computation | Reference Data From Materials Project: {formula:Yb4Al23Ni6,spaceGroup:C2/m,id:mp-18482} |
| RD_146501421576_000 | computation | Reference Data From Materials Project: {formula:HfAlRu2,spaceGroup:Fm-3m,id:mp-864909} |
| RD_146772302119_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_146788354449_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_146961084654_000 | computation | Reference Data From Materials Project: {formula:Pm2MgAl,spaceGroup:Fm-3m,id:mp-863698} |
| RD_147038185603_000 | computation | Reference Data From Materials Project: {formula:Ba(AlCl4)2,spaceGroup:P2/c,id:mp-30023} |
| RD_147402936180_000 | computation | Reference Data From Materials Project: {formula:Sr3AlSb3,spaceGroup:Ccme,id:mp-17667} |
| RD_147536416574_000 | computation | Elastic constants of fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_147589569407_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_148357353793_000 | computation | Reference Data From Materials Project: {formula:Yb2AlB6,spaceGroup:Pmcb,id:mp-21102} |
| RD_148407394566_000 | computation | Reference Data From Materials Project: {formula:Li3AlCrO5,spaceGroup:P2_1nb,id:mp-770586} |
| RD_148418696913_000 | computation | Reference Data From Materials Project: {formula:BaAl4S7,spaceGroup:P2_1nm,id:mp-8258} |
| RD_148648103779_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_148773400806_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3B(HO3)4,spaceGroup:P-43n,id:mp-535042} |
| RD_149118259155_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_149221164336_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_149334280454_000 | computation | Reference Data From Materials Project: {formula:CeAlAg2,spaceGroup:Fm-3m,id:mp-865968} |
| RD_149588841784_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:P6_3/mmc,id:mp-759116} |
| RD_150186872315_000 | computation | Reference Data From Materials Project: {formula:AlP2I9,spaceGroup:Pbca,id:mp-28046} |
| RD_150648433238_000 | computation | Reference Data From Materials Project: {formula:Na7AlH2C4(O3F)4,spaceGroup:P-1,id:mp-707443} |
| RD_151216526742_000 | computation | Reference Data From Materials Project: {formula:K3AlAs2,spaceGroup:P-1,id:mp-541682} |
| RD_151432555196_000 | computation | Reference Data From Materials Project: {formula:BeAlB,spaceGroup:F-43m,id:mp-4262} |
| RD_152329189359_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P1,id:mp-699208} |
| RD_152890129037_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:R-3m,id:mp-2451} |
| RD_153154288361_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:C2/m,id:mp-770051} |
| RD_153586709366_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-961645} |
| RD_153898909189_000 | computation | Reference Data From Materials Project: {formula:La5(AlBr)4,spaceGroup:I4/mcm,id:mp-31252} |
| RD_154475040087_000 | computation | Reference Data From Materials Project: {formula:Hf2Al,spaceGroup:I4/mcm,id:mp-12772} |
| RD_154778420177_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_155465484326_000 | computation | Reference Data From Materials Project: {formula:Ca3AlSb3,spaceGroup:Pmnb,id:mp-18300} |
| RD_155566226301_000 | computation | Reference Data From Materials Project: {formula:ZrAlPd2,spaceGroup:Fm-3m,id:mp-541047} |
| RD_156568602228_000 | computation | Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610} |
| RD_156600735741_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_156675537303_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Fd-3m,id:mp-1638} |
| RD_156682917942_000 | computation | Reference Data From Materials Project: {formula:Sc(MnAl2)4,spaceGroup:I4/mmm,id:mp-31081} |
| RD_157021257165_000 | computation | Reference Data From Materials Project: {formula:Al3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-505472} |
| RD_157640268057_000 | computation | Reference Data From Materials Project: {formula:Sm3(AlNi3)2,spaceGroup:Im-3m,id:mp-573541} |
| RD_157726449767_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C3NO14,spaceGroup:Cc,id:mp-699455} |
| RD_158357187676_000 | computation | Reference Data From Materials Project: {formula:Gd2Al6Si4Au,spaceGroup:R-3m,id:mp-638442} |
| RD_158576126931_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-530233} |
| RD_158804261415_000 | computation | Reference Data From Materials Project: {formula:Al2P3(HO3)3,spaceGroup:P6_3/m,id:mp-23995} |
| RD_158818817739_000 | computation | Reference Data From Materials Project: {formula:Al(Ni3B2)4,spaceGroup:Cmce,id:mp-866315} |
| RD_159060332126_000 | computation | Reference Data From Materials Project: {formula:LiAlGeO4,spaceGroup:R-3,id:mp-16947} |
| RD_159138041932_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_159282339517_000 | computation | Reference Data From Materials Project: {formula:Al2W,spaceGroup:P6_422,id:mp-12524} |
| RD_159391980561_000 | computation | Reference Data From Materials Project: {formula:Eu(AlSi)2,spaceGroup:P-3m1,id:mp-20595} |
| RD_160217431185_000 | computation | Reference Data From Materials Project: {formula:AlB2,spaceGroup:P6/mmm,id:mp-944} |
| RD_160405019493_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147} |
| RD_160418694458_000 | computation | Reference Data From Materials Project: {formula:CsAlAgF6,spaceGroup:Pmnb,id:mp-561999} |
| RD_160943038389_000 | computation | Reference Data From Materials Project: {formula:AlBiBr6,spaceGroup:P-1,id:mp-31268} |
| RD_160978731890_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_161481745218_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_161703353548_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_161729061163_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_161820322190_000 | computation | Reference Data From Materials Project: {formula:K2NaAlH6,spaceGroup:Fm-3m,id:mp-24412} |
| RD_161839673588_000 | computation | Reference Data From Materials Project: {formula:Pr3(Al2Si3)2,spaceGroup:P-3m1,id:mp-571302} |
| RD_161902764319_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_161919749786_000 | computation | Reference Data From Materials Project: {formula:Y3AlO6,spaceGroup:Cmc2_1,id:mp-754979} |
| RD_162417838374_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_162419860043_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_162457563936_000 | computation | Reference Data From Materials Project: {formula:Zr4AlNi2,spaceGroup:Fd-3m,id:mp-645193} |
| RD_162479396067_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4Sn3,spaceGroup:Fm-3m,id:mp-571154} |
| RD_162515914680_000 | computation | Reference Data From Materials Project: {formula:CaAlSiO4F,spaceGroup:C2/c,id:mp-6873} |
| RD_163439341748_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:Pbna,id:mp-19516} |
| RD_163454033278_000 | computation | Reference Data From Materials Project: {formula:CeAlCo,spaceGroup:C2/m,id:mp-571542} |
| RD_163562722785_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_163713765254_000 | computation | Reference Data From Materials Project: {formula:Al(Ag3S2)3,spaceGroup:P1,id:mp-675325} |
| RD_164079023361_000 | computation | Reference Data From Materials Project: {formula:Ba2Tm2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684728} |
| RD_164518880628_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3IO12,spaceGroup:P-43n,id:mp-23651} |
| RD_165230481641_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-684746} |
| RD_165543593663_000 | computation | Reference Data From Materials Project: {formula:KBaAl3Si5O16,spaceGroup:P1,id:mp-677121} |
| RD_165581547100_000 | computation | Reference Data From Materials Project: {formula:RbAlO2,spaceGroup:Fd-3m,id:mp-14070} |
| RD_166256765541_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGe)2,spaceGroup:P-3m1,id:mp-7101} |
| RD_166514342013_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_166648722735_000 | computation | Reference Data From Materials Project: {formula:Pr3MnAlS7,spaceGroup:P6_3,id:mp-867323} |
| RD_167156003520_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_167277163255_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_167650604853_000 | computation | AlTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_167676453533_000 | computation | Reference Data From Materials Project: {formula:TiAlAu2,spaceGroup:Fm-3m,id:mp-16482} |
| RD_168022467864_000 | computation | Reference Data From Materials Project: {formula:YbAl3(BO3)4,spaceGroup:R32,id:mp-11110} |
| RD_168622392400_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Fd-3m,id:mp-31801} |
| RD_168915504945_000 | computation | Reference Data From Materials Project: {formula:NdAl7Au3,spaceGroup:R-3c,id:mp-16622} |
| RD_169427839545_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_169446882269_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_169561906250_000 | computation | Reference Data From Materials Project: {formula:Al(ICl2)3,spaceGroup:C2/c,id:mp-672352} |
| RD_169663922602_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_169760583063_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si(HO4)2,spaceGroup:Cc2e,id:mp-686748} |
| RD_169788864187_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C2NO13,spaceGroup:P2_1/c,id:mp-772922} |
| RD_169929975016_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_170101104992_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_170129301416_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_170135667750_000 | computation | AlH in AFLOW crystal prototype AB3_hR8_167_b_e (metal-oxide; O1Zr3, ICSD #27023). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_170489632830_000 | computation | Reference Data From Materials Project: {formula:AlSiHO4,spaceGroup:P2_1/c,id:mp-643829} |
| RD_170742906370_000 | computation | AlNi in AFLOW crystal prototype AB3_tP4_123_a_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_171113194846_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-705606} |
| RD_171153286135_000 | computation | Reference Data From Materials Project: {formula:Sm4AlSi5(NO)7,spaceGroup:P1,id:mp-681911} |
| RD_171262116832_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_171299214521_000 | computation | Reference Data From Materials Project: {formula:La3AlN,spaceGroup:Pm-3m,id:mp-4505} |
| RD_171893839506_000 | computation | Reference Data From Materials Project: {formula:Al2HgO4,spaceGroup:Fd-3m,id:mp-756317} |
| RD_172320793094_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-14399} |
| RD_172669580917_000 | computation | Reference Data From Materials Project: {formula:PrAl7Au3,spaceGroup:R-3c,id:mp-11034} |
| RD_172773393466_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_172956708715_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2O5,spaceGroup:I2cm,id:mp-10444} |
| RD_173150569434_000 | computation | Reference Data From Materials Project: {formula:SmAlGe,spaceGroup:I4_1md,id:mp-3077} |
| RD_173167365497_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:I4/mmm,id:mp-395} |
| RD_173275503435_000 | computation | Reference Data From Materials Project: {formula:SmAl3,spaceGroup:P6_3/mmc,id:mp-867870} |
| RD_173279377090_000 | computation | Reference Data From Materials Project: {formula:AlVNi2,spaceGroup:Fm-3m,id:mp-10899} |
| RD_173696198606_000 | computation | Reference Data From Materials Project: {formula:Al2CdO4,spaceGroup:Fd-3m,id:mp-36866} |
| RD_173888401777_000 | computation | Reference Data From Materials Project: {formula:Na2SrAl4(SiO4)4,spaceGroup:Iba2,id:mp-556356} |
| RD_173931965440_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pmnb,id:mp-770550} |
| RD_174027906444_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_174056053528_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6326} |
| RD_174091081557_000 | computation | Reference Data From Materials Project: {formula:SmAl3Pd2,spaceGroup:P6/mmm,id:mp-11539} |
| RD_174099299069_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt,spaceGroup:P-62c,id:mp-567927} |
| RD_174208605871_000 | computation | Reference Data From Materials Project: {formula:LiAlPdF6,spaceGroup:P-31c,id:mp-9055} |
| RD_174446800513_000 | computation | Reference Data From Materials Project: {formula:Na8Al11Si13(AgO16)3,spaceGroup:P1,id:mp-690919} |
| RD_174752095244_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3HO13,spaceGroup:R3c,id:mp-39140} |
| RD_174894351876_000 | computation | Reference Data From Materials Project: {formula:Al2CdCl8,spaceGroup:Pc,id:mp-28361} |
| RD_175096188355_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_175264457277_000 | computation | Reference Data From Materials Project: {formula:PrAl5Ni2,spaceGroup:Immm,id:mp-11352} |
| RD_175301427528_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4Sn3,spaceGroup:Fm-3m,id:mp-571154} |
| RD_175314238597_000 | computation | Reference Data From Materials Project: {formula:Al2CoRu,spaceGroup:Fm-3m,id:mp-862695} |
| RD_175786228237_000 | computation | Reference Data From Materials Project: {formula:MnAl,spaceGroup:Pm-3m,id:mp-12067} |
| RD_176228306128_000 | computation | Reference Data From Materials Project: {formula:YAlGeO5,spaceGroup:Pmcb,id:mp-540905} |
| RD_176321069074_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_176962966710_000 | computation | Reference Data From Materials Project: {formula:Mg3Al14O24,spaceGroup:Cm,id:mp-39003} |
| RD_176991111285_000 | computation | Reference Data From Materials Project: {formula:Al2RuRh,spaceGroup:Fm-3m,id:mp-867326} |
| RD_177318227957_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_177350556676_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626568} |
| RD_177441401411_000 | computation | Reference Data From Materials Project: {formula:AlPt2,spaceGroup:Pmnb,id:mp-16526} |
| RD_177589380078_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_177820344845_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_178284858975_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_178938380952_000 | computation | Reference Data From Materials Project: {formula:NdAlPt,spaceGroup:Pmnb,id:mp-568130} |
| RD_179283204990_000 | computation | Reference Data From Materials Project: {formula:Dy(AlCl4)3,spaceGroup:P3_112,id:mp-28714} |
| RD_179514739614_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-531840} |
| RD_179539666144_000 | computation | Reference Data From Materials Project: {formula:NaAl(H2N)4,spaceGroup:P2_1/c,id:mp-740733} |
| RD_179683636083_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_179863296199_000 | computation | Reference Data From Materials Project: {formula:CaZrAl9BO18,spaceGroup:P6_3/m,id:mp-559642} |
| RD_180421605584_000 | computation | Reference Data From Materials Project: {formula:ZrAlCu2,spaceGroup:Fm-3m,id:mp-3736} |
| RD_180790289556_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_180830267657_000 | computation | Reference Data From Materials Project: {formula:Er3Al5O12,spaceGroup:Ia-3d,id:mp-3384} |
| RD_181085020860_000 | computation | Reference Data From Materials Project: {formula:LaAl3,spaceGroup:P6_3/mmc,id:mp-959} |
| RD_181158641732_000 | computation | Reference Data From Materials Project: {formula:HoAl2Ni,spaceGroup:Cmcm,id:mp-16503} |
| RD_181356312586_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_181600348030_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-559901} |
| RD_181679394608_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_181918233437_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:P2_1/c,id:mp-770360} |
| RD_182131884465_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-706250} |
| RD_182184939170_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGe)2,spaceGroup:P-3m1,id:mp-7101} |
| RD_182591964348_000 | computation | Reference Data From Materials Project: {formula:Al2(SeO4)3,spaceGroup:Pbcn,id:mp-780398} |
| RD_182684639384_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_182778992717_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626435} |
| RD_182905004529_000 | computation | Reference Data From Materials Project: {formula:LiAlAg2,spaceGroup:Fm-3m,id:mp-11947} |
| RD_183291235127_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_183604452273_000 | computation | Reference Data From Materials Project: {formula:ErAl7Au3,spaceGroup:R-3c,id:mp-16624} |
| RD_184092846978_000 | computation | Reference Data From Materials Project: {formula:Sr4NdNb2Al3O15,spaceGroup:R-3m,id:mp-677283} |
| RD_184522558861_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_184674171509_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_184688567835_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:Pm-3m,id:mp-10903} |
| RD_184891199217_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P6_3/m,id:mp-10510} |
| RD_184964553195_000 | computation | Reference Data From Materials Project: {formula:MnAl,spaceGroup:P4/mmm,id:mp-771} |
| RD_185267227719_000 | computation | Reference Data From Materials Project: {formula:AlBPbO4,spaceGroup:Pmnb,id:mp-559276} |
| RD_185515136293_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_185659897030_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_185732543839_000 | computation | Reference Data From Materials Project: {formula:Li3AlNiO4,spaceGroup:I4_1/a,id:mp-770491} |
| RD_185753003926_000 | computation | Reference Data From Materials Project: {formula:SmAl7Au3,spaceGroup:R-3c,id:mp-16626} |
| RD_186541146079_000 | computation | Reference Data From Materials Project: {formula:Pm2LiAl,spaceGroup:Fm-3m,id:mp-861948} |
| RD_186585611817_000 | computation | Reference Data From Materials Project: {formula:La2Al2I,spaceGroup:P6_3/mmc,id:mp-29986} |
| RD_187425679827_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_187751069372_000 | computation | Reference Data From Materials Project: {formula:Nd2(Al3Co)3,spaceGroup:Cmcm,id:mp-640880} |
| RD_187787914135_000 | computation | Reference Data From Materials Project: {formula:SmAlF5,spaceGroup:P1,id:mp-674357} |
| RD_188043976539_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625807} |
| RD_188211758607_000 | computation | Reference Data From Materials Project: {formula:AlInS3,spaceGroup:P6_1,id:mp-504482} |
| RD_188648697914_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_188820214555_000 | computation | Reference Data From Materials Project: {formula:Na5Al3F14,spaceGroup:P4/mnc,id:mp-4752} |
| RD_189230067841_000 | computation | Reference Data From Materials Project: {formula:Al2NiCl8,spaceGroup:C2/c,id:mp-605912} |
| RD_189425567486_000 | computation | Reference Data From Materials Project: {formula:Al7FeCu2,spaceGroup:P4/mnc,id:mp-4689} |
| RD_189476955772_000 | computation | Reference Data From Materials Project: {formula:Y2AlNi2,spaceGroup:Immm,id:mp-604516} |
| RD_189726337381_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_189824387472_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-34978} |
| RD_190210948649_000 | computation | Reference Data From Materials Project: {formula:AlRe,spaceGroup:Pm-3m,id:mp-10908} |
| RD_190363520233_000 | computation | Reference Data From Materials Project: {formula:La2Al2I,spaceGroup:P6_3/mmc,id:mp-29986} |
| RD_190374279537_000 | computation | Reference Data From Materials Project: {formula:Mn2Al4Si5O18,spaceGroup:Cccm,id:mp-19477} |
| RD_190479088686_000 | computation | AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_190667295015_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4SO12,spaceGroup:I-43m,id:mp-9203} |
| RD_190952507885_000 | computation | Reference Data From Materials Project: {formula:HoAlAg2,spaceGroup:Fm-3m,id:mp-861934} |
| RD_191184609797_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_191192070782_000 | computation | Reference Data From Materials Project: {formula:SrAl7Tl5Si5O24,spaceGroup:P1,id:mp-677001} |
| RD_191714931243_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2aa,id:mp-667363} |
| RD_192333639716_000 | computation | Reference Data From Materials Project: {formula:CsAlSiO4,spaceGroup:Pmnb,id:mp-561457} |
| RD_192762047477_000 | computation | Reference Data From Materials Project: {formula:KAlCuF6,spaceGroup:Pnma,id:mp-18124} |
| RD_192855943523_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_193117811181_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626481} |
| RD_193223451281_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:P1,id:mp-625075} |
| RD_193257105321_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_193374075239_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_193587948003_000 | computation | Reference Data From Materials Project: {formula:LiCaAlF6,spaceGroup:P-31c,id:mp-6134} |
| RD_194231859414_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_194476912414_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_194704567150_000 | computation | Reference Data From Materials Project: {formula:KAlH4,spaceGroup:I4_1/a,id:mp-644486} |
| RD_194917176813_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ia3,id:mp-776475} |
| RD_194957784474_000 | computation | Reference Data From Materials Project: {formula:AlBMo,spaceGroup:Cmcm,id:mp-7574} |
| RD_195011216843_000 | computation | Reference Data From Materials Project: {formula:AlTlO3,spaceGroup:Pbnm,id:mp-768539} |
| RD_195034935207_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_195475971051_000 | computation | Reference Data From Materials Project: {formula:Na7Al3O8,spaceGroup:P-1,id:mp-556168} |
| RD_195549821417_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-554733} |