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.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_196228081226_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626654} |
| RD_196389888035_000 | computation | Reference Data From Materials Project: {formula:Y3Al3NiGe2,spaceGroup:P-62m,id:mp-10209} |
| RD_196504366935_000 | computation | Reference Data From Materials Project: {formula:LiAlAg2,spaceGroup:Fm-3m,id:mp-11947} |
| RD_196604965030_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_196855874704_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_197512445626_000 | computation | AlMn in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). 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_198464323836_000 | computation | AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e (Ga2Hf). 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_199040274919_000 | computation | Reference Data From Materials Project: {formula:AlSBr3N,spaceGroup:P2_1/c,id:mp-558847} |
| RD_199219635987_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Cm,id:mp-32591} |
| RD_199358781598_000 | computation | Reference Data From Materials Project: {formula:Nd(Al4Co)2,spaceGroup:Pmcb,id:mp-569832} |
| RD_199506870081_000 | computation | AlO in AFLOW crystal prototype A2B3_mC10_12_i_ai. 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_200103998221_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_200114252962_000 | computation | Reference Data From Materials Project: {formula:LiAlPdF6,spaceGroup:P-31c,id:mp-9055} |
| RD_200146286389_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P2_13,id:mp-8351} |
| RD_200370998466_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6327} |
| RD_200393442341_000 | computation | Reference Data From Materials Project: {formula:TbAl9(Fe2Si3)2,spaceGroup:P4_2/nmc,id:mp-6563} |
| RD_200592182295_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_200635922397_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_200808593725_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_201162152421_000 | computation | Reference Data From Materials Project: {formula:Al11AgO17,spaceGroup:Cmcm,id:mp-766293} |
| RD_201248615309_000 | computation | Reference Data From Materials Project: {formula:SrAl3P2(HO2)7,spaceGroup:R3m,id:mp-42458} |
| RD_201292566978_000 | computation | Reference Data From Materials Project: {formula:MnAlRu2,spaceGroup:Fm-3m,id:mp-864980} |
| RD_201639680586_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H18ClO38,spaceGroup:F-43m,id:mp-706657} |
| RD_201708370957_000 | computation | Reference Data From Materials Project: {formula:Al3(BRu2)2,spaceGroup:P4/mmm,id:mp-541849} |
| RD_201888816785_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762478} |
| RD_202169368146_000 | computation | Reference Data From Materials Project: {formula:YbLiAlF6,spaceGroup:P-31c,id:mp-10103} |
| RD_202224716729_000 | computation | AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej (Ga3Pt5). 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_202407333511_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-698018} |
| RD_202475402450_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_202600038433_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_202939376050_000 | computation | Reference Data From Materials Project: {formula:LuAl7Au3,spaceGroup:R-3c,id:mp-16620} |
| RD_203003772604_000 | computation | Reference Data From Materials Project: {formula:Al2CrO5,spaceGroup:C2/c,id:mp-773505} |
| RD_203175631859_000 | computation | Reference Data From Materials Project: {formula:AlTl2F5,spaceGroup:Cmcm,id:mp-27758} |
| RD_203847634015_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH8S2Cl(O6F)2,spaceGroup:I4/m,id:mp-643446} |
| RD_204142272953_000 | computation | Reference Data From Materials Project: {formula:SrAlSi5N7O2,spaceGroup:Pc,id:mp-695285} |
| RD_204183891731_000 | computation | AlN in AFLOW crystal prototype AB_oC8_63_c_c. 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_204552468062_000 | computation | Reference Data From Materials Project: {formula:Ho(AlCl4)3,spaceGroup:P3_112,id:mp-29796} |
| RD_204852726530_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-3828} |
| RD_204870656358_000 | computation | Reference Data From Materials Project: {formula:Na2Al2S3(Cl4O3)2,spaceGroup:P2_1/c,id:mp-648140} |
| RD_204972632509_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_205122687940_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P1,id:mp-643430} |
| RD_205176918211_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_205268521926_000 | computation | Reference Data From Materials Project: {formula:Al39Fe7Cu24,spaceGroup:Pm3,id:mp-31403} |
| RD_205307757296_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAl3F12,spaceGroup:R-3m,id:mp-12309} |
| RD_205513715397_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_205732906829_000 | computation | Reference Data From Materials Project: {formula:UAl4Co,spaceGroup:P-62m,id:mp-30914} |
| RD_206231840571_000 | computation | Reference Data From Materials Project: {formula:TmAlRh,spaceGroup:Pmnb,id:mp-568685} |
| RD_206245565429_000 | computation | Reference Data From Materials Project: {formula:HoAl4Ni,spaceGroup:Ccmm,id:mp-16504} |
| RD_206806291470_000 | computation | Reference Data From Materials Project: {formula:Li6AlFeO6,spaceGroup:P-31c,id:mp-779415} |
| RD_206970356721_000 | computation | AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh. 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_207150328093_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_207437237376_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_207774632562_000 | computation | Reference Data From Materials Project: {formula:Ca(Al2Cu)4,spaceGroup:I4/mmm,id:mp-10877} |
| RD_208527139976_000 | computation | Reference Data From Materials Project: {formula:Mn3Al9Si,spaceGroup:P6_3/mmc,id:mp-15819} |
| RD_208993240421_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO12,spaceGroup:I-43m,id:mp-8877} |
| RD_209347724438_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_209352928002_000 | computation | Reference Data From Materials Project: {formula:AlBP2H5NO9,spaceGroup:P2_1/c,id:mp-24757} |
| RD_209363980484_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Cmcm,id:mp-757376} |
| RD_209630271226_000 | computation | Reference Data From Materials Project: {formula:Li2CeAl,spaceGroup:Fm-3m,id:mp-865629} |
| RD_210253596872_000 | computation | Reference Data From Materials Project: {formula:DyAlAg2,spaceGroup:Fm-3m,id:mp-862263} |
| RD_210328206604_000 | computation | Reference Data From Materials Project: {formula:AlP3(NCl3)3,spaceGroup:P2_1nm,id:mp-683949} |
| RD_210758961025_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:P6_3/mmc,id:mp-867232} |
| RD_210882306161_000 | computation | Reference Data From Materials Project: {formula:AlO,spaceGroup:Fm-3m,id:mp-8023} |
| RD_211139263914_000 | computation | Reference Data From Materials Project: {formula:Rb3AlO3,spaceGroup:C2/m,id:mp-14951} |
| RD_211375163422_000 | computation | Reference Data From Materials Project: {formula:Sr2Er2Al3Si5N11O3,spaceGroup:P3m1,id:mp-685002} |
| RD_211431219484_000 | computation | Reference Data From Materials Project: {formula:SmAl4Ni,spaceGroup:Ccmm,id:mp-11945} |
| RD_211857087191_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2NiH10,spaceGroup:P-62c,id:mp-697624} |
| RD_211906471403_000 | computation | Reference Data From Materials Project: {formula:SrAl2B2O7,spaceGroup:R-3c,id:mp-558669} |
| RD_212074753619_000 | computation | Reference Data From Materials Project: {formula:AlCuH28S2ClO22,spaceGroup:P-1,id:mp-706670} |
| RD_212300866671_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4cm,id:mp-541732} |
| RD_212333510671_000 | computation | Reference Data From Materials Project: {formula:LiAl(MoO4)2,spaceGroup:P-1,id:mp-19209} |
| RD_212339649842_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_212524502264_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_212748808246_000 | computation | Reference Data From Materials Project: {formula:AlRe,spaceGroup:Pm-3m,id:mp-10908} |
| RD_212749393506_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_212797458411_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_213158684193_000 | computation | Reference Data From Materials Project: {formula:Al4Ni3,spaceGroup:Ia-3d,id:mp-16515} |
| RD_213306238980_000 | computation | Reference Data From Materials Project: {formula:BaAl9Fe2,spaceGroup:P6/mmm,id:mp-16483} |
| RD_213727409694_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084} |
| RD_213750025066_000 | computation | Reference Data From Materials Project: {formula:CaAlF5,spaceGroup:C2/c,id:mp-8836} |
| RD_213849668535_000 | computation | Reference Data From Materials Project: {formula:Nd(AlBr4)3,spaceGroup:P3_121,id:mp-28757} |
| RD_213865012269_000 | computation | Reference Data From Materials Project: {formula:Sr2Er2Al3Si5N11O3,spaceGroup:P3m1,id:mp-685002} |
| RD_214127042022_000 | computation | Reference Data From Materials Project: {formula:Ba14AlSb11,spaceGroup:I4_1/acd,id:mp-530714} |
| RD_214327051547_000 | computation | Reference Data From Materials Project: {formula:Ba2AlCu2F11,spaceGroup:P3_2,id:mp-561318} |
| RD_214489855278_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_214500121987_000 | computation | Reference Data From Materials Project: {formula:K2AlH2OF5,spaceGroup:Cmcm,id:mp-24608} |
| RD_215125424562_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_215532418878_000 | computation | Reference Data From Materials Project: {formula:Mg30Al24Ag19,spaceGroup:Pm3,id:mp-570806} |
| RD_215541618906_000 | computation | Reference Data From Materials Project: {formula:Al2Cd3(SiO4)3,spaceGroup:Ia-3d,id:mp-14047} |
| RD_215971236116_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:Pmnb,id:mp-12722} |
| RD_216331114764_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_216411325935_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pbn2_1,id:mp-770519} |
| RD_216694576054_000 | computation | Reference Data From Materials Project: {formula:LuAl3,spaceGroup:Pm-3m,id:mp-2805} |
| RD_216845418640_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_217656450368_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Cmcm,id:mp-20439} |
| RD_217975169554_000 | computation | AlPd 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_218082104554_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_218409631136_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/m,id:mp-557757} |
| RD_218805363002_000 | experiment | Experimental data collected from reference material at the University of Minnesota. The 4th Wyckoff site was reported "3j(1/3,!/6,0)" but I assumed that was a typo. |
| RD_218821162190_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_219157045437_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P1,id:mp-686615} |
| RD_219458967814_000 | computation | Reference Data From Materials Project: {formula:ErAl2,spaceGroup:Fd-3m,id:mp-1208} |
| RD_220792193375_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:Cmcm,id:mp-567377} |
| RD_220893098883_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_221072986056_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SeO10)2,spaceGroup:Pa3,id:mp-24523} |
| RD_221166351754_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_221353350906_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_221680176704_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-864995} |
| RD_221894225675_000 | computation | AlPd 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_222095787789_000 | computation | Reference Data From Materials Project: {formula:Al2Ge(O2F)2,spaceGroup:Pcmn,id:mp-561437} |
| RD_222131858344_000 | computation | Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875} |
| RD_222479997227_000 | computation | Reference Data From Materials Project: {formula:ZrAlW,spaceGroup:F-43m,id:mp-631503} |
| RD_222753108621_000 | computation | Reference Data From Materials Project: {formula:TbAlO3,spaceGroup:Pbnm,id:mp-4434} |
| RD_222761302374_000 | computation | Reference Data From Materials Project: {formula:DyAlNi,spaceGroup:P-62m,id:mp-3053} |
| RD_223105146247_000 | computation | Reference Data From Materials Project: {formula:Na7Al2Sb5,spaceGroup:P2_1/m,id:mp-28267} |
| RD_223747906839_000 | computation | Reference Data From Materials Project: {formula:Al6ZnP4(H4O7)4,spaceGroup:P-1,id:mp-686801} |
| RD_223840730906_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_224246907859_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_224247598251_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_224579367909_000 | computation | Reference Data From Materials Project: {formula:Mn6Al31Ni2,spaceGroup:Cmcm,id:mp-30179} |
| RD_224628222693_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_224881240635_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Pm-3m,id:mp-10902} |
| RD_224918518583_000 | computation | Reference Data From Materials Project: {formula:Er(Al3Ni)3,spaceGroup:R32,id:mp-571253} |
| RD_225338927551_000 | computation | Reference Data From Materials Project: {formula:Ba7(Al3Te8)2,spaceGroup:P1,id:mp-676990} |
| RD_225981913327_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_226507766997_000 | computation | Reference Data From Materials Project: {formula:Al(Ni10B7)2,spaceGroup:Fm-3m,id:mp-505473} |
| RD_226907837944_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlP2)2,spaceGroup:C2/c,id:mp-9843} |
| RD_227048608813_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:C222_1,id:mp-769769} |
| RD_227176289597_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684591} |
| RD_227384000093_000 | computation | Reference Data From Materials Project: {formula:Al(FeO2)2,spaceGroup:Fd-3m,id:mp-541934} |
| RD_228010729105_000 | computation | Reference Data From Materials Project: {formula:Ca10Ti8NbAl(SiO5)10,spaceGroup:P-1,id:mp-693409} |
| RD_228446792319_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-3405} |
| RD_228530634798_000 | computation | Reference Data From Materials Project: {formula:Al2CoIr,spaceGroup:Fm-3m,id:mp-867319} |
| RD_228551412648_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pmn2_1,id:mp-769754} |
| RD_228575905069_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-569916} |
| RD_228725920647_000 | computation | Reference Data From Materials Project: {formula:LiAlRh2,spaceGroup:Fm-3m,id:mp-862297} |
| RD_228947187927_000 | computation | Reference Data From Materials Project: {formula:Sr3Tm3Al4Si8N17O4,spaceGroup:P1,id:mp-720205} |
| RD_228961899521_000 | computation | Reference Data From Materials Project: {formula:Ce(Al5Ru)2,spaceGroup:Ccmm,id:mp-31364} |
| RD_229018306569_000 | computation | Reference Data From Materials Project: {formula:Yb(Mg4Al3)4,spaceGroup:I-43m,id:mp-865880} |
| RD_229360748959_000 | computation | Reference Data From Materials Project: {formula:Mn2AlB2,spaceGroup:Cmmm,id:mp-7892} |
| RD_230204533521_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_230313445018_000 | computation | Reference Data From Materials Project: {formula:NaAl(MoO4)2,spaceGroup:C2/c,id:mp-565569} |
| RD_230344878980_000 | computation | Reference Data From Materials Project: {formula:Dy2MgAl,spaceGroup:Fm-3m,id:mp-865006} |
| RD_230470949138_000 | computation | Reference Data From Materials Project: {formula:Al4Cu2O7,spaceGroup:F-43m,id:mp-29225} |
| RD_230557719106_000 | computation | Reference Data From Materials Project: {formula:Y4Al2O9,spaceGroup:P2_1/c,id:mp-5409} |
| RD_230620724953_000 | computation | Reference Data From Materials Project: {formula:LiCa2Al,spaceGroup:Fm-3m,id:mp-862632} |
| RD_230822819045_000 | computation | Reference Data From Materials Project: {formula:Tb2Al3Si2,spaceGroup:C2/m,id:mp-3194} |
| RD_231060948623_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-31c,id:mp-559145} |
| RD_231137323902_000 | computation | Reference Data From Materials Project: {formula:SrAl2P2(O4F)2,spaceGroup:P2_12_12_1,id:mp-9512} |
| RD_231313268753_000 | computation | Reference Data From Materials Project: {formula:MnAlIr2,spaceGroup:Fm-3m,id:mp-864950} |
| RD_231386025819_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:Pm-3m,id:mp-569775} |
| RD_231771697413_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_231995944224_000 | computation | Reference Data From Materials Project: {formula:Ca(AlGe)2,spaceGroup:P-3m1,id:mp-3862} |
| RD_232108577516_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_232435419509_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_232890850576_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_233015838531_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si8H14O31,spaceGroup:P1,id:mp-743762} |
| RD_233535189590_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO12,spaceGroup:I-43m,id:mp-8876} |
| RD_234511694881_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_235074500318_000 | computation | AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc. 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_235401095289_000 | computation | Reference Data From Materials Project: {formula:Ca5Al6O14,spaceGroup:Cmc2_1,id:mp-17694} |
| RD_235447421871_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-33302} |
| RD_236005856204_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-562607} |
| RD_236218425417_000 | computation | Reference Data From Materials Project: {formula:La3Ti5Al15O37,spaceGroup:Cc,id:mp-555471} |
| RD_236387275246_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_236486808886_000 | computation | Reference Data From Materials Project: {formula:Na7Al10Si14(AgO16)3,spaceGroup:P1,id:mp-690987} |
| RD_236564092808_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626467} |
| RD_236621403251_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6MoO16,spaceGroup:Cc2e,id:mp-578961} |
| RD_236669571097_000 | computation | Reference Data From Materials Project: {formula:CeAlAg2,spaceGroup:Fm-3m,id:mp-865968} |
| RD_236712991770_000 | computation | Reference Data From Materials Project: {formula:MgAlRh2,spaceGroup:Fm-3m,id:mp-865155} |
| RD_236943914968_000 | computation | Reference Data From Materials Project: {formula:NaLi3Ti2Al2(PO4)6,spaceGroup:P1,id:mp-776523} |
| RD_237392864309_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:P6_3/mmc,id:mp-759116} |
| RD_237637359123_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_237672598572_000 | computation | Reference Data From Materials Project: {formula:Gd2(Al3Ir)3,spaceGroup:Cmcm,id:mp-569472} |
| RD_237899507029_000 | computation | Reference Data From Materials Project: {formula:K2TiAl(PO4)3,spaceGroup:P2_13,id:mp-677733} |
| RD_238164462077_000 | computation | Reference Data From Materials Project: {formula:Na3Al2P2O8F3,spaceGroup:Cmc2_1,id:mp-686540} |
| RD_238174925897_000 | computation | AlV in AFLOW crystal prototype A10B_cF176_227_cfg_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_238393149046_000 | computation | Reference Data From Materials Project: {formula:Rb10Al24Cd7(SiO4)24,spaceGroup:P1,id:mp-707302} |
| RD_239207546730_000 | computation | Reference Data From Materials Project: {formula:PrAlPt,spaceGroup:Pmnb,id:mp-570042} |
| RD_239561681245_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Ccmm,id:mp-863358} |
| RD_239604966843_000 | computation | Reference Data From Materials Project: {formula:K6Na3AlSb4,spaceGroup:P6_3/mmc,id:mp-541707} |
| RD_239655584016_000 | computation | Reference Data From Materials Project: {formula:Nd3AlN,spaceGroup:Pm-3m,id:mp-21910} |
| RD_239807013491_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_240664612987_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_241056128131_000 | computation | Reference Data From Materials Project: {formula:Ba5Er2ZrAl2O13,spaceGroup:P6_3/mmc,id:mp-558566} |
| RD_241135774038_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_241222760437_000 | computation | Reference Data From Materials Project: {formula:Al2Se3,spaceGroup:Cc,id:mp-11674} |
| RD_241799250184_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_242014484216_000 | computation | AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i. 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_242262807781_000 | computation | Reference Data From Materials Project: {formula:AlInO3,spaceGroup:P6_3/mmc,id:mp-754157} |
| RD_242304443498_000 | computation | Reference Data From Materials Project: {formula:Nd4AlSi5(NO)7,spaceGroup:P1,id:mp-677612} |
| RD_242516796515_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:C2/m,id:mp-769984} |
| RD_242924725584_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_243003270776_000 | computation | AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). 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_243066241077_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_243337874126_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705610} |
| RD_243649245016_000 | computation | Reference Data From Materials Project: {formula:Ba3AlHO4,spaceGroup:Pnma,id:mp-707218} |
| RD_244124857528_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_244506445178_000 | computation | Reference Data From Materials Project: {formula:Al5Co2,spaceGroup:P6_3/mmc,id:mp-196} |
| RD_244612392673_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_244645950258_000 | computation | Reference Data From Materials Project: {formula:TmAlO3,spaceGroup:Pbnm,id:mp-756281} |
| RD_245110277879_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:P6_3/mmc,id:mp-1389} |
| RD_245218599903_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:Pm-3m,id:mp-10907} |
| RD_246502634750_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP10_164_abcd_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_246569423402_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-530164} |
| RD_246970798447_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_247302442443_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt2,spaceGroup:P6_3/mmc,id:mp-10906} |
| RD_247638131271_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_247795957625_000 | computation | Reference Data From Materials Project: {formula:Ce(Al2Fe)4,spaceGroup:I4/mmm,id:mp-16486} |
| RD_247994624086_000 | computation | Reference Data From Materials Project: {formula:Ba(AlS2)2,spaceGroup:Pa3,id:mp-14246} |
| RD_248057080518_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. 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_248137502383_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_248392466180_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-554018} |
| RD_249223322274_000 | computation | Reference Data From Materials Project: {formula:Ca5(AlBi3)2,spaceGroup:Pmcb,id:mp-28088} |
| RD_249242802922_000 | computation | AlLi in AFLOW crystal prototype AB_oC48_64_fg_def. 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_249494589250_000 | computation | Reference Data From Materials Project: {formula:LuAl2,spaceGroup:Fd-3m,id:mp-1234} |
| RD_249955903919_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_250081350334_000 | computation | Reference Data From Materials Project: {formula:NpAl2,spaceGroup:Fd-3m,id:mp-20660} |
| RD_250323292568_000 | computation | Reference Data From Materials Project: {formula:Na5Ti7Al(PO4)12,spaceGroup:P1,id:mp-677499} |
| RD_250708958059_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_250737572133_000 | computation | Reference Data From Materials Project: {formula:Al9Co2,spaceGroup:P2_1/c,id:mp-16488} |
| RD_250937330575_000 | computation | Reference Data From Materials Project: {formula:BeAlB,spaceGroup:F-43m,id:mp-4262} |
| RD_251453044781_000 | computation | Reference Data From Materials Project: {formula:CeAlSi2,spaceGroup:P-3m1,id:mp-9400} |
| RD_251634492529_000 | computation | Reference Data From Materials Project: {formula:AlZnH4O2F5,spaceGroup:Ibmm,id:mp-23768} |
| RD_252292558233_000 | computation | Reference Data From Materials Project: {formula:Gd(AlSi)2,spaceGroup:P-3m1,id:mp-8651} |
| RD_252396640226_000 | computation | Reference Data From Materials Project: {formula:Dy6Ti4Al43,spaceGroup:P6_3/mcm,id:mp-567159} |
| RD_252555017809_000 | computation | Reference Data From Materials Project: {formula:Tb(AlSi)2,spaceGroup:P-3m1,id:mp-10436} |
| RD_252703437586_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_252786792866_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Imma,id:mp-22318} |
| RD_252871002427_000 | computation | Reference Data From Materials Project: {formula:UAl4,spaceGroup:Imma,id:mp-574122} |
| RD_253575114980_000 | computation | Reference Data From Materials Project: {formula:U2AlCo3,spaceGroup:P6_3/mmc,id:mp-30176} |
| RD_253611213430_000 | computation | Reference Data From Materials Project: {formula:AlHg2SbCl4,spaceGroup:Pcan,id:mp-568001} |
| RD_253781255283_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_253925939617_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_254041688723_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_254463294789_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_254936049271_000 | computation | Reference Data From Materials Project: {formula:AlB3H14N,spaceGroup:P2_1/c,id:mp-706662} |
| RD_255066131199_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_255461698246_000 | computation | Reference Data From Materials Project: {formula:GdAl3Pd2,spaceGroup:P6/mmm,id:mp-22505} |
| RD_255490125988_000 | computation | Reference Data From Materials Project: {formula:AlTc2Pb,spaceGroup:F-43m,id:mp-631582} |
| RD_255596915470_000 | computation | Reference Data From Materials Project: {formula:Al3CrO6,spaceGroup:Pc,id:mp-762236} |
| RD_256087456302_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Al2F14,spaceGroup:I2_13,id:mp-555730} |
| RD_256441556239_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_256852074768_000 | computation | Reference Data From Materials Project: {formula:Na4Al11Si13Ag7O48,spaceGroup:P1,id:mp-695373} |
| RD_257128784223_000 | computation | Reference Data From Materials Project: {formula:Sc2AlTc,spaceGroup:Fm-3m,id:mp-862543} |
| RD_257307624743_000 | computation | Reference Data From Materials Project: {formula:Dy3Al5O12,spaceGroup:Ia-3d,id:mp-772195} |
| RD_257327010704_000 | computation | Reference Data From Materials Project: {formula:Ti2AlTc,spaceGroup:Fm-3m,id:mp-861637} |
| RD_257351983013_000 | computation | Reference Data From Materials Project: {formula:Al2HgO4,spaceGroup:Fd-3m,id:mp-756317} |
| RD_257754416438_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_257762530423_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_258422504414_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_258441105133_000 | computation | Reference Data From Materials Project: {formula:GdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21706} |
| RD_258951949339_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3NO14,spaceGroup:Cc,id:mp-720104} |
| RD_259307603607_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_259485090376_000 | computation | Reference Data From Materials Project: {formula:NaCa2Al2P2H5O11F4,spaceGroup:P2_1/m,id:mp-707176} |
| RD_259970129806_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_260524343439_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_261278706442_000 | computation | AlCr in AFLOW crystal prototype A8B5_hR26_160_a3bc_a3b. 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_261371691201_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGe)2,spaceGroup:P-3m1,id:mp-10581} |
| RD_261556396380_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_261720961538_000 | computation | Reference Data From Materials Project: {formula:Ca3Ti2AlSi3O14F,spaceGroup:P-1,id:mp-43094} |
| RD_261842694864_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-556886} |
| RD_262344802372_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762475} |
| RD_262677405790_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_262689458764_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_263495725305_000 | computation | Reference Data From Materials Project: {formula:U(Al10V)2,spaceGroup:Fd-3m,id:mp-17188} |
| RD_263664625766_000 | computation | Reference Data From Materials Project: {formula:Li2MnAlO4,spaceGroup:P2_1/c,id:mp-770551} |
| RD_263825376447_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_263963742370_000 | computation | Reference Data From Materials Project: {formula:La16Al13,spaceGroup:P-62m,id:mp-568683} |
| RD_264344214418_000 | computation | Reference Data From Materials Project: {formula:Y3(AlNi3)2,spaceGroup:Im-3m,id:mp-4577} |
| RD_264606149712_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_265077563471_000 | computation | Reference Data From Materials Project: {formula:Li6AlCrO6,spaceGroup:P-31c,id:mp-770562} |
| RD_265165193990_000 | computation | AlLi 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': 0} |
| RD_265212566455_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10BrO8,spaceGroup:P-1,id:mp-695316} |
| RD_265258455826_000 | computation | Reference Data From Materials Project: {formula:SrAlGa,spaceGroup:F-43m,id:mp-961672} |
| RD_265650519413_000 | computation | Reference Data From Materials Project: {formula:PrAl2,spaceGroup:Fd-3m,id:mp-1189} |
| RD_265984320510_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_265993790809_000 | computation | Reference Data From Materials Project: {formula:Tb(AlSi)2,spaceGroup:P-3m1,id:mp-10436} |
| RD_266142603873_000 | computation | Reference Data From Materials Project: {formula:BaNaAlF6,spaceGroup:Pc2_1n,id:mp-15515} |
| RD_266215837646_000 | computation | Reference Data From Materials Project: {formula:Ca5Al12Si12(AgO24)2,spaceGroup:P1,id:mp-677550} |
| RD_266305174796_000 | computation | AlCu 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_266418914332_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pm-3m,id:mp-11843} |
| RD_267275762444_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_267388553520_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3AlAs4,spaceGroup:P6_3mc,id:mp-15572} |
| RD_267466166293_000 | computation | Reference Data From Materials Project: {formula:Sm(AlSi)2,spaceGroup:P-3m1,id:mp-7120} |
| RD_267601858518_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H5O11,spaceGroup:P2_1/c,id:mp-541870} |
| RD_267672527740_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_267827483237_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_267850886601_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_268038546304_000 | computation | Reference Data From Materials Project: {formula:YbAlPd,spaceGroup:Pmnb,id:mp-569338} |
| RD_268488885847_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_268801886513_000 | computation | Reference Data From Materials Project: {formula:CsMg12Al25Si29O108,spaceGroup:P1,id:mp-695172} |
| RD_268924955796_000 | computation | Reference Data From Materials Project: {formula:AlVRu2,spaceGroup:Fm-3m,id:mp-866001} |
| RD_268939432948_000 | computation | Reference Data From Materials Project: {formula:Y3Al19Ni5,spaceGroup:Cmcm,id:mp-642428} |
| RD_269045146859_000 | computation | Reference Data From Materials Project: {formula:Gd(Al10Cr)2,spaceGroup:Fd-3m,id:mp-643271} |
| RD_269322433961_000 | computation | Reference Data From Materials Project: {formula:NbAlOs2,spaceGroup:Fm-3m,id:mp-865278} |
| RD_269457567471_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. 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_270027409249_000 | computation | Reference Data From Materials Project: {formula:BaAl9Ni2,spaceGroup:P6/mmm,id:mp-12549} |
| RD_270162823849_000 | computation | Reference Data From Materials Project: {formula:TaMn2Al,spaceGroup:Fm-3m,id:mp-867120} |
| RD_270169699646_000 | computation | Reference Data From Materials Project: {formula:BaAl9Fe2,spaceGroup:P6/mmm,id:mp-16483} |
| RD_271416309178_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_271429676274_000 | computation | Reference Data From Materials Project: {formula:Sm3Al,spaceGroup:Pm-3m,id:mp-11222} |
| RD_271618291376_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-531782} |
| RD_271681156338_000 | computation | Reference Data From Materials Project: {formula:Cs3AlGe2O7,spaceGroup:C2/c,id:mp-561315} |
| RD_272115646348_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_272646751792_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_272731803126_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_273770763886_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-34978} |
| RD_273776681561_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_274216627932_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625318} |
| RD_274298683127_000 | computation | Reference Data From Materials Project: {formula:PaAlRu2,spaceGroup:Fm-3m,id:mp-865149} |
| RD_274436449554_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626500} |
| RD_274860240935_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P31c,id:mp-740731} |
| RD_275119600482_000 | computation | Reference Data From Materials Project: {formula:Al2Si3(HO4)3,spaceGroup:P2_1,id:mp-734142} |
| RD_275562103975_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_276690055286_000 | computation | Reference Data From Materials Project: {formula:Lu2MgAl,spaceGroup:Fm-3m,id:mp-865238} |
| RD_276762334507_000 | computation | Reference Data From Materials Project: {formula:NaAlSi2H2O7,spaceGroup:C2/c,id:mp-676991} |
| RD_276835915244_000 | computation | Reference Data From Materials Project: {formula:Mg3(MnAl9)2,spaceGroup:Fd-3m,id:mp-684027} |
| RD_276985170696_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_277241601796_000 | computation | Reference Data From Materials Project: {formula:ThAl3Ni2,spaceGroup:P6/mmm,id:mp-30182} |
| RD_277446133445_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_277597412516_000 | computation | Reference Data From Materials Project: {formula:Na2Al17Si11B7(H3O31)2,spaceGroup:P1,id:mp-534773} |
| RD_277638600139_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P4/mmm,id:mp-5347} |
| RD_277713829219_000 | computation | Reference Data From Materials Project: {formula:ScAlO3,spaceGroup:Pbnm,id:mp-4471} |
| RD_277866040420_000 | computation | Reference Data From Materials Project: {formula:Sr3Nd10Al12Si18(N2O)18,spaceGroup:Cm,id:mp-720118} |
| RD_278116641594_000 | computation | Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980} |
| RD_278443103290_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10ClO8,spaceGroup:C2/c,id:mp-42175} |
| RD_278512990898_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_278945176594_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_279356716359_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_279662166755_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_279690158202_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_279744075397_000 | computation | Reference Data From Materials Project: {formula:Ba7Al4Ge9,spaceGroup:F2mm,id:mp-567067} |
| RD_279983953149_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_280227392515_000 | computation | Reference Data From Materials Project: {formula:PaAlRu2,spaceGroup:Fm-3m,id:mp-865149} |
| RD_280298622106_000 | computation | Reference Data From Materials Project: {formula:ScAlIr2,spaceGroup:Fm-3m,id:mp-861507} |
| RD_280307428572_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_281213200442_000 | computation | Reference Data From Materials Project: {formula:Ce2Al3Ge4,spaceGroup:Ccme,id:mp-18232} |
| RD_281334333586_000 | computation | Reference Data From Materials Project: {formula:Ba2AlH7,spaceGroup:C2/c,id:mp-698114} |
| RD_282132034347_000 | computation | Reference Data From Materials Project: {formula:U2Al3Os,spaceGroup:P6_3/mmc,id:mp-10900} |
| RD_282263835565_000 | computation | Reference Data From Materials Project: {formula:AlFe2W,spaceGroup:Fm-3m,id:mp-862288} |
| RD_282270066661_000 | computation | Reference Data From Materials Project: {formula:CaAlSiH,spaceGroup:P3m1,id:mp-568177} |
| RD_282322517233_000 | computation | Reference Data From Materials Project: {formula:Mn2AlO4,spaceGroup:Pnma,id:mp-769986} |
| RD_282653423587_000 | computation | Reference Data From Materials Project: {formula:AlAgSe2,spaceGroup:I-42d,id:mp-14091} |
| RD_282811876942_000 | computation | Reference Data From Materials Project: {formula:UAl3Ni2,spaceGroup:P6/mmm,id:mp-2903} |
| RD_283527564681_000 | computation | Reference Data From Materials Project: {formula:YAlAg2,spaceGroup:Fm-3m,id:mp-865504} |
| RD_284332538068_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_284368984774_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_284410631855_000 | computation | Reference Data From Materials Project: {formula:NaLiTiAl(PO4)3,spaceGroup:C2,id:mp-776520} |
| RD_284656914584_000 | computation | Reference Data From Materials Project: {formula:AlSiTe3,spaceGroup:P-31m,id:mp-31220} |
| RD_284796441482_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_284890107414_000 | computation | Reference Data From Materials Project: {formula:Al3FeSi2,spaceGroup:Pbcn,id:mp-505229} |
| RD_285194517928_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_285569050183_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-530216} |
| RD_285716053179_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_286544554949_000 | computation | Reference Data From Materials Project: {formula:AlBO3,spaceGroup:R-3c,id:mp-8110} |
| RD_286683799098_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pcab,id:mp-5440} |
| RD_287102694941_000 | computation | Reference Data From Materials Project: {formula:UAl3Pd2,spaceGroup:P6/mmm,id:mp-4561} |
| RD_287504000974_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:R-3,id:mp-555941} |
| RD_287539484486_000 | computation | Reference Data From Materials Project: {formula:Al(ReCu)2,spaceGroup:P4/mbm,id:mp-16496} |
| RD_287630292200_000 | computation | Reference Data From Materials Project: {formula:HoAl2,spaceGroup:Fd-3m,id:mp-391} |
| RD_287647840890_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_288385150557_000 | computation | Reference Data From Materials Project: {formula:La17Al4(Si3N11)3,spaceGroup:F-43m,id:mp-866690} |
| RD_288428012523_000 | computation | Reference Data From Materials Project: {formula:CaAl2B2O7,spaceGroup:R-3c,id:mp-557689} |
| RD_288495185106_000 | computation | Reference Data From Materials Project: {formula:Mg(AlH4)2,spaceGroup:P-3m1,id:mp-23709} |
| RD_289298334990_000 | computation | Reference Data From Materials Project: {formula:NaAlI4,spaceGroup:Pcmn,id:mp-29395} |
| RD_289305568955_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_289492933888_000 | computation | Reference Data From Materials Project: {formula:Al3Tc,spaceGroup:I4/mmm,id:mp-867347} |
| RD_289555864409_000 | computation | Reference Data From Materials Project: {formula:Th(Al5Fe)2,spaceGroup:Ccmm,id:mp-568030} |
| RD_289833526464_000 | computation | Reference Data From Materials Project: {formula:KAlP4(H2O7)2,spaceGroup:P-1,id:mp-722684} |
| RD_289920702723_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:P-62m,id:mp-3197} |
| RD_289941274123_000 | computation | Reference Data From Materials Project: {formula:La3AlCrS7,spaceGroup:P6_3,id:mp-861904} |
| RD_290156973233_000 | computation | Reference Data From Materials Project: {formula:Al2HgSe4,spaceGroup:I-4,id:mp-3038} |
| RD_290302039467_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:P1,id:mp-695878} |
| RD_290434713459_000 | computation | Reference Data From Materials Project: {formula:Al(BH4)3,spaceGroup:P2_1cn,id:mp-569787} |
| RD_290923039833_000 | computation | Reference Data From Materials Project: {formula:NdAl4Ge2Au,spaceGroup:R-3m,id:mp-12018} |
| RD_291412437936_000 | computation | Reference Data From Materials Project: {formula:AlBiCl6,spaceGroup:P2_1/c,id:mp-672273} |
| RD_291477007491_000 | computation | Surface energy for the {110} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_291547957819_000 | computation | Reference Data From Materials Project: {formula:YbAl7Au3,spaceGroup:R-3c,id:mp-16625} |
| RD_291577114214_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_291672819276_000 | computation | Reference Data From Materials Project: {formula:AlFeRh2,spaceGroup:Fm-3m,id:mp-861953} |
| RD_292046329756_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_292273382339_000 | computation | Reference Data From Materials Project: {formula:Al6SnTe10,spaceGroup:P3_121,id:mp-530331} |
| RD_292568075439_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-706250} |
| RD_292619201862_000 | computation | Reference Data From Materials Project: {formula:Li8Al3Si5,spaceGroup:P-43m,id:mp-30134} |
| RD_292623155576_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:Pcab,id:mp-568995} |
| RD_293299288676_000 | computation | Reference Data From Materials Project: {formula:Ca5Ti3NbAl(SiO5)5,spaceGroup:P-1,id:mp-720340} |
| RD_293347852901_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pmcn,id:mp-28642} |
| RD_293402077717_000 | computation | Reference Data From Materials Project: {formula:Pr20AlSi19N33Cl2O19,spaceGroup:Pm,id:mp-721011} |
| RD_293433825693_000 | computation | Reference Data From Materials Project: {formula:La3AlVS7,spaceGroup:P6_3,id:mp-867967} |
| RD_294241952241_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_294337810596_000 | computation | Reference Data From Materials Project: {formula:LaAl3Pd2,spaceGroup:P6/mmm,id:mp-30815} |
| RD_294710517206_000 | computation | Reference Data From Materials Project: {formula:Tb3Al5O12,spaceGroup:Ia-3d,id:mp-14387} |
| RD_294918368289_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:I4/mmm,id:mp-31178} |
| RD_295328925314_000 | computation | Reference Data From Materials Project: {formula:Mg4Al3(HO)17,spaceGroup:P1,id:mp-690136} |
| RD_296180448770_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_296260314043_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-864995} |
| RD_296309716487_000 | computation | Reference Data From Materials Project: {formula:AlSb2(TeCl2)2,spaceGroup:P-1,id:mp-567743} |
| RD_296461336320_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:P6_3/mmc,id:mp-7964} |
| RD_296493392034_000 | computation | Reference Data From Materials Project: {formula:K6Na3AlSb4,spaceGroup:P6_3/mmc,id:mp-541707} |
| RD_296516293003_000 | computation | Reference Data From Materials Project: {formula:Nd2AlCo2,spaceGroup:Immm,id:mp-13430} |
| RD_296525745665_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:C2/m,id:mp-25469} |
| RD_296848450315_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). 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_296904297170_000 | computation | Reference Data From Materials Project: {formula:Li3MnAlO4,spaceGroup:I4_1/a,id:mp-770591} |
| RD_297019228890_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_297142599098_000 | computation | Reference Data From Materials Project: {formula:Na2AlNiF7,spaceGroup:Imcm,id:mp-616668} |
| RD_297275740306_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_297681406159_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:P2_1/c,id:mp-24413} |
| RD_298712326172_000 | computation | Reference Data From Materials Project: {formula:Al(TeCl2)2,spaceGroup:Pcab,id:mp-540628} |
| RD_298914604220_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_299153985811_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_299465293623_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_299605257393_000 | computation | Reference Data From Materials Project: {formula:AlCr2O4,spaceGroup:Fd-3m,id:mp-773322} |
| RD_299852455139_000 | computation | Reference Data From Materials Project: {formula:AlCrNi2,spaceGroup:Fm-3m,id:mp-10885} |
| RD_300139945595_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_300160785793_000 | computation | Reference Data From Materials Project: {formula:Er5Al3Ni3Ge4,spaceGroup:Pmnm,id:mp-638521} |
| RD_300426740629_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_300653165890_000 | computation | Reference Data From Materials Project: {formula:Zr3Al,spaceGroup:Pm-3m,id:mp-1471} |
| RD_300727802011_000 | computation | Reference Data From Materials Project: {formula:Dy2AlZn,spaceGroup:Fm-3m,id:mp-865159} |
| RD_300963531265_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_301284252277_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_301767653167_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_301869113240_000 | computation | Reference Data From Materials Project: {formula:CeAl4Ge2Au,spaceGroup:R-3m,id:mp-12017} |
| RD_302069343916_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_302092194142_000 | computation | AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh (Rh5Ge3). 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_302167249061_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:R-3,id:mp-770365} |
| RD_302547093152_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3IO12,spaceGroup:P-43n,id:mp-23651} |
| RD_302789009125_000 | computation | Reference Data From Materials Project: {formula:Mg30Al24Ag19,spaceGroup:Pm3,id:mp-570806} |
| RD_303230039037_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_303459378211_000 | computation | Reference Data From Materials Project: {formula:NaAlCdF6,spaceGroup:Pmcn,id:mp-555048} |
| RD_303493489245_000 | computation | AlCo 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_303494759672_000 | computation | Reference Data From Materials Project: {formula:BaLiAlF6,spaceGroup:P2_1/c,id:mp-543044} |
| RD_303694677088_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Imcm,id:mp-38307} |
| RD_303878941370_000 | computation | Reference Data From Materials Project: {formula:Gd3(AlNi3)2,spaceGroup:Im-3m,id:mp-580327} |
| RD_303972447378_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_304708130265_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_1/c,id:mp-555144} |
| RD_304948997380_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_305051531526_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-554733} |
| RD_305436831678_000 | computation | Reference Data From Materials Project: {formula:Nd4Al2O9,spaceGroup:P2_1/c,id:mp-561084} |
| RD_305479289461_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_305815982429_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGa)2,spaceGroup:I4/mmm,id:mp-3303} |
| RD_306102421555_000 | computation | Reference Data From Materials Project: {formula:Pr3MnAlS7,spaceGroup:P6_3,id:mp-867323} |
| RD_306114249001_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb3,spaceGroup:P2_1/c,id:mp-17886} |
| RD_306620792820_000 | computation | Reference Data From Materials Project: {formula:LaTiAlPbO6,spaceGroup:Pmmb,id:mp-686726} |
| RD_306624895116_000 | computation | AlPt 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_307320925537_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pm-3m,id:mp-640266} |
| RD_307385562045_000 | computation | Reference Data From Materials Project: {formula:AlInO3,spaceGroup:P6_3/mmc,id:mp-754157} |
| RD_307667845789_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_307806331224_000 | computation | Reference Data From Materials Project: {formula:Tb2Al4NiGe2,spaceGroup:I4/mmm,id:mp-570138} |
| RD_307869305068_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_308051810310_000 | computation | Reference Data From Materials Project: {formula:Mg5(AlSe4)2,spaceGroup:P1,id:mp-673834} |
| RD_308673838181_000 | computation | Reference Data From Materials Project: {formula:Al17Mo4,spaceGroup:C2/c,id:mp-570651} |
| RD_308902307390_000 | computation | Reference Data From Materials Project: {formula:La4Al2O9,spaceGroup:P2_1/c,id:mp-780409} |
| RD_309101316977_000 | computation | Reference Data From Materials Project: {formula:Li2Al(BO2)5,spaceGroup:P2_1/c,id:mp-557177} |
| RD_309770113801_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_310042460554_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_310901314269_000 | computation | Reference Data From Materials Project: {formula:Al9Fe2Si4HO24,spaceGroup:C2/m,id:mp-744386} |
| RD_310933216719_000 | computation | Reference Data From Materials Project: {formula:U(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4606} |
| RD_311609432734_000 | computation | Reference Data From Materials Project: {formula:Ca3Y9Al18CrSiO48,spaceGroup:P1,id:mp-744910} |
| RD_311969959747_000 | computation | AlPt 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_312170204562_000 | computation | Reference Data From Materials Project: {formula:Na2AlB(As2O7)2,spaceGroup:P2_1/c,id:mp-556195} |
| RD_312250772180_000 | computation | Reference Data From Materials Project: {formula:Ho2Al3Si2,spaceGroup:C2/m,id:mp-3328} |
| RD_312345882098_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3cm,id:mp-560815} |
| RD_312355936026_000 | computation | Reference Data From Materials Project: {formula:Lu4Al2O9,spaceGroup:P2_1/c,id:mp-780420} |
| RD_312590040497_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-655057} |
| RD_312680338236_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-569981} |
| RD_312751099142_000 | computation | Reference Data From Materials Project: {formula:Dy3Al5O12,spaceGroup:Ia-3d,id:mp-772195} |
| RD_313138907918_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_313915448542_000 | computation | Reference Data From Materials Project: {formula:ScAlNi2,spaceGroup:Fm-3m,id:mp-10898} |
| RD_314017334124_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_314402163076_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_314466663512_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_314499298985_000 | computation | Reference Data From Materials Project: {formula:TaAlOs2,spaceGroup:Fm-3m,id:mp-862445} |
| RD_314755875538_000 | computation | Reference Data From Materials Project: {formula:Mn2NbAl,spaceGroup:Fm-3m,id:mp-865011} |
| RD_315105555519_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-7531} |
| RD_315105709235_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Cr)2,spaceGroup:Fd-3m,id:mp-3910} |
| RD_315404515201_000 | computation | Reference Data From Materials Project: {formula:Y2Al3Si2,spaceGroup:C2/m,id:mp-9177} |
| RD_316003474728_000 | computation | Reference Data From Materials Project: {formula:YAlNi,spaceGroup:P-62m,id:mp-13095} |
| RD_316416778728_000 | computation | Reference Data From Materials Project: {formula:DyAlO3,spaceGroup:R-3c,id:mp-754936} |
| RD_316759556901_000 | computation | Reference Data From Materials Project: {formula:Al(CN)3,spaceGroup:P-42_1m,id:mp-35327} |
| RD_316838799265_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_317432313099_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_317665243037_000 | computation | Reference Data From Materials Project: {formula:ErAl2Ni,spaceGroup:Cmcm,id:mp-31182} |
| RD_317747746967_000 | computation | AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a. 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_317866056315_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:P2_1/c,id:mp-542874} |
| RD_318019713863_000 | computation | Reference Data From Materials Project: {formula:LiSmAlF6,spaceGroup:P6_322,id:mp-8315} |
| RD_318138255492_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_318142534079_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:P2_1/c,id:mp-770589} |
| RD_318156106678_000 | computation | Reference Data From Materials Project: {formula:PaAlAu2,spaceGroup:Fm-3m,id:mp-864780} |
| RD_318571500106_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlN2)2,spaceGroup:Pnna,id:mp-17133} |
| RD_318922171291_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_319434383106_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Cm,id:mp-532426} |
| RD_319902035143_000 | computation | Reference Data From Materials Project: {formula:CeAl3Pd2,spaceGroup:P6/mmm,id:mp-4785} |
| RD_320293346861_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. 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_320305889211_000 | computation | Reference Data From Materials Project: {formula:Y3(AlNi3)2,spaceGroup:Im-3m,id:mp-4577} |
| RD_320421721234_000 | computation | Reference Data From Materials Project: {formula:Al2FeCo,spaceGroup:Fm-3m,id:mp-862691} |
| RD_321156908704_000 | computation | Reference Data From Materials Project: {formula:Al3Pd5,spaceGroup:Pmcb,id:mp-16523} |
| RD_321295617111_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Pmnn,id:mp-4753} |
| RD_321541445653_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl4Si8ClO24,spaceGroup:P1,id:mp-684921} |
| RD_321805308153_000 | computation | Reference Data From Materials Project: {formula:TaAlNi2,spaceGroup:Fm-3m,id:mp-5921} |
| RD_322126089365_000 | computation | Reference Data From Materials Project: {formula:Li3AlCoO4,spaceGroup:I4_1/a,id:mp-771900} |
| RD_322491906374_000 | computation | Reference Data From Materials Project: {formula:LiMgAl3(SO4)6,spaceGroup:P-1,id:mp-677680} |
| RD_323876418982_000 | computation | AlV 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_324135244371_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_324252474492_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_324736700700_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6326} |
| RD_325198042272_000 | computation | Reference Data From Materials Project: {formula:Al3Pt5,spaceGroup:Pmcb,id:mp-1501} |
| RD_325207437439_000 | computation | Reference Data From Materials Project: {formula:AlTlSiO4,spaceGroup:Pmcn,id:mp-669421} |
| RD_325714044602_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_325896850700_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_326003750724_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_326052358175_000 | computation | Reference Data From Materials Project: {formula:Nb3Al,spaceGroup:Pm-3n,id:mp-796} |
| RD_326120597896_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_326476076952_000 | computation | Reference Data From Materials Project: {formula:AlV2O4,spaceGroup:Fd-3m,id:mp-19456} |
| RD_326687418631_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_327058915292_000 | computation | Reference Data From Materials Project: {formula:TiAlAu2,spaceGroup:Fm-3m,id:mp-16482} |
| RD_327143564051_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_327859157162_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_328075523391_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_328290029110_000 | computation | Reference Data From Materials Project: {formula:BaAl2,spaceGroup:Fd-3m,id:mp-551} |
| RD_328316803412_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Pmnb,id:mp-5857} |
| RD_328328299426_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ni,spaceGroup:Fm-3m,id:mp-862318} |
| RD_328338511245_000 | computation | Reference Data From Materials Project: {formula:AlFeO3,spaceGroup:Pbnm,id:mp-776883} |
| RD_328591524934_000 | computation | Reference Data From Materials Project: {formula:Al2ZnSe4,spaceGroup:I-4,id:mp-7907} |
| RD_328858365098_000 | computation | Reference Data From Materials Project: {formula:Yb7Al5Ge8,spaceGroup:C2/m,id:mp-583724} |
| RD_329208845857_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_329867027628_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2CoH10,spaceGroup:P-62c,id:mp-24670} |
| RD_329991168468_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_330285083308_000 | computation | Reference Data From Materials Project: {formula:NdAl4,spaceGroup:I4/mmm,id:mp-1834} |
| RD_330554654719_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H5O11,spaceGroup:P2_12_12_1,id:mp-730945} |
| RD_330571826425_000 | computation | Reference Data From Materials Project: {formula:TaAlPt,spaceGroup:F-43m,id:mp-961679} |
| RD_330620727516_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si3H6O13,spaceGroup:Cc,id:mp-707746} |
| RD_331374189417_000 | computation | Reference Data From Materials Project: {formula:Al22PbO34,spaceGroup:P2_1/m,id:mp-530984} |
| RD_331581397091_000 | computation | Reference Data From Materials Project: {formula:Lu2AlOs,spaceGroup:Fm-3m,id:mp-865463} |
| RD_332340703989_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pc,id:mp-772267} |
| RD_332573416583_000 | computation | Reference Data From Materials Project: {formula:Al2P2O11F,spaceGroup:P2_12_12_1,id:mp-653569} |
| RD_332965481673_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_333405891848_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:Pm-3m,id:mp-23080} |
| RD_333965135757_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:R3,id:mp-18220} |
| RD_334405289235_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P321,id:mp-669367} |
| RD_334529393794_000 | computation | Reference Data From Materials Project: {formula:Mg5Al4Fe(SiO4)6,spaceGroup:P1,id:mp-743769} |
| RD_334736589329_000 | computation | Reference Data From Materials Project: {formula:Ho(Al2Fe)4,spaceGroup:I4/mmm,id:mp-31179} |
| RD_334867699332_000 | computation | Reference Data From Materials Project: {formula:Al23B50,spaceGroup:P-1,id:mp-530274} |
| RD_334880181221_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_334999074749_000 | computation | Reference Data From Materials Project: {formula:Al2FeNi,spaceGroup:Fm-3m,id:mp-867330} |
| RD_335079454625_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_335307248751_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pbna,id:mp-1938} |
| RD_335611754687_000 | computation | Reference Data From Materials Project: {formula:Al8P8H34N7O36F5,spaceGroup:P1,id:mp-693763} |
| RD_335917745733_000 | computation | Reference Data From Materials Project: {formula:Nd3AlN,spaceGroup:Pm-3m,id:mp-21910} |
| RD_336247188869_000 | computation | Reference Data From Materials Project: {formula:AlVNi,spaceGroup:F-43m,id:mp-961650} |
| RD_336389767728_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Fd-3m,id:mp-688785} |
| RD_336552204330_000 | computation | Reference Data From Materials Project: {formula:BaAl2O6,spaceGroup:Pbca,id:mp-867936} |
| RD_336609290443_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Co,spaceGroup:P6_3/mmc,id:mp-567849} |
| RD_336710925694_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_336758538638_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:R3c,id:mp-551918} |
| RD_336853928569_000 | computation | Reference Data From Materials Project: {formula:Sr2La18AlSi11O52,spaceGroup:P1,id:mp-677529} |
| RD_336981223521_000 | computation | Reference Data From Materials Project: {formula:Sr10Al4Si6O,spaceGroup:Immm,id:mp-556496} |
| RD_337015926558_000 | computation | Reference Data From Materials Project: {formula:Ca3AlAs3,spaceGroup:Pmnb,id:mp-17186} |
| RD_337054855654_000 | computation | Reference Data From Materials Project: {formula:Y2Al,spaceGroup:Pmnb,id:mp-11230} |
| RD_338081329120_000 | computation | Reference Data From Materials Project: {formula:LiAlS3(Cl2O3)2,spaceGroup:Pnma,id:mp-556310} |
| RD_338116264284_000 | computation | Reference Data From Materials Project: {formula:Sr13Al6Si8O,spaceGroup:C2/m,id:mp-581263} |
| RD_338175681372_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi2,spaceGroup:Fm-3m,id:mp-3944} |
| RD_339236197886_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_339266919510_000 | computation | Reference Data From Materials Project: {formula:BaAl2,spaceGroup:Fd-3m,id:mp-551} |
| RD_339308234153_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_339367752943_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_339512729253_000 | computation | Reference Data From Materials Project: {formula:U(Al2Cu)4,spaceGroup:I4/mmm,id:mp-7248} |
| RD_339971982307_000 | computation | Reference Data From Materials Project: {formula:ScAlIr2,spaceGroup:Fm-3m,id:mp-861507} |
| RD_340432407403_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_340662958741_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2F12,spaceGroup:Pmnn,id:mp-3361} |
| RD_340673009971_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_340720016184_000 | computation | Reference Data From Materials Project: {formula:Er(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3633} |
| RD_340759934152_000 | computation | Reference Data From Materials Project: {formula:Pr3(Al2Si3)2,spaceGroup:P-3m1,id:mp-571302} |
| RD_340886765589_000 | computation | Reference Data From Materials Project: {formula:AlCu,spaceGroup:C2/m,id:mp-2500} |
| RD_341002903732_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_341340930141_000 | computation | AlSm 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_341381236614_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-770610} |
| RD_341402528242_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_341979497692_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_342171809291_000 | computation | Reference Data From Materials Project: {formula:AlTlO2,spaceGroup:Fd-3m,id:mp-14105} |
| RD_342352422247_000 | computation | Reference Data From Materials Project: {formula:AlAgB,spaceGroup:F-43m,id:mp-631568} |
| RD_342449160715_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_342664150170_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_342766209184_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. 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_343182069793_000 | computation | Reference Data From Materials Project: {formula:Ba3AlSb3,spaceGroup:Ccme,id:mp-18439} |
| RD_343202535813_000 | computation | Reference Data From Materials Project: {formula:Al11AgO17,spaceGroup:C2cm,id:mp-849760} |
| RD_343394176073_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-1,id:mp-638765} |
| RD_343525245556_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:R-3m,id:mp-862656} |
| RD_344344956896_000 | computation | Reference Data From Materials Project: {formula:Ca10Mg7Al6Si17O60,spaceGroup:P1,id:mp-677026} |
| RD_344574258563_000 | computation | Reference Data From Materials Project: {formula:Al10Ge2O19,spaceGroup:Ccm2_1,id:mp-28499} |
| RD_344872057515_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ccm2_1,id:mp-754401} |
| RD_345218896947_000 | computation | Reference Data From Materials Project: {formula:AlTlCl4,spaceGroup:Pmcn,id:mp-567716} |
| RD_345366332700_000 | computation | Reference Data From Materials Project: {formula:Al15Fe9O32,spaceGroup:C2/m,id:mp-766067} |
| RD_346942890926_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_347114893802_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Cl12,spaceGroup:R-3c,id:mp-646102} |
| RD_347314082793_000 | computation | Reference Data From Materials Project: {formula:Al2P2H4O11,spaceGroup:Pbca,id:mp-706302} |
| RD_347410605501_000 | computation | Reference Data From Materials Project: {formula:CeAl2,spaceGroup:Fd-3m,id:mp-2088} |
| RD_347787001553_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_347853746356_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_348292602143_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt,spaceGroup:P-62c,id:mp-567927} |
| RD_348558090417_000 | computation | Reference Data From Materials Project: {formula:Al2VCl8,spaceGroup:C2/c,id:mp-568443} |
| RD_348713251445_000 | computation | Reference Data From Materials Project: {formula:AlCuS2,spaceGroup:I-42d,id:mp-4979} |
| RD_348730826970_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Cr3(SbO8)2,spaceGroup:Cm,id:mp-770625} |
| RD_348928384510_000 | computation | Reference Data From Materials Project: {formula:Na3Al3Si3AgBrO12,spaceGroup:Cc,id:mp-43068} |
| RD_349054542404_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_3,id:mp-649722} |
| RD_349585997396_000 | computation | Reference Data From Materials Project: {formula:AlZnH16N(OF)6,spaceGroup:P2_1/c,id:mp-773079} |
| RD_349671991776_000 | computation | Reference Data From Materials Project: {formula:La6Mg22Al,spaceGroup:Fm-3m,id:mp-640898} |
| RD_349725412859_000 | computation | Reference Data From Materials Project: {formula:AlTlI4,spaceGroup:P2_1/c,id:mp-607829} |
| RD_350166061846_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_350267280894_000 | computation | Reference Data From Materials Project: {formula:DyAlAg2,spaceGroup:Fm-3m,id:mp-862263} |
| RD_350999382676_000 | computation | Reference Data From Materials Project: {formula:Al13Os4,spaceGroup:C2/m,id:mp-567929} |
| RD_351244312354_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_351276203723_000 | computation | Reference Data From Materials Project: {formula:Ca4Al2H22CO20,spaceGroup:P1,id:mp-707897} |
| RD_352388708288_000 | computation | Reference Data From Materials Project: {formula:Pr(AlSi)2,spaceGroup:P-3m1,id:mp-12856} |
| RD_352556726948_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-561413} |
| RD_352932465464_000 | computation | Reference Data From Materials Project: {formula:UAlRh,spaceGroup:P-62m,id:mp-5015} |
| RD_353617623387_000 | computation | Reference Data From Materials Project: {formula:Li3AlGeO5,spaceGroup:P2_1nb,id:mp-6765} |
| RD_353747221352_000 | computation | Reference Data From Materials Project: {formula:Ce3MgAlS7,spaceGroup:P6_3,id:mp-866517} |
| RD_353811799847_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_354194398634_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_354236758849_000 | computation | Reference Data From Materials Project: {formula:U3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-568842} |
| RD_354342917892_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pc,id:mp-770201} |
| RD_354833664848_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_355695485514_000 | computation | Reference Data From Materials Project: {formula:NdAlGe2O7,spaceGroup:P2_1/c,id:mp-6016} |
| RD_355720679995_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Si2,spaceGroup:C2/m,id:mp-12004} |
| RD_355762708630_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P321,id:mp-17944} |
| RD_356541802778_000 | computation | Reference Data From Materials Project: {formula:Nd3MnAlS7,spaceGroup:P6_3,id:mp-864652} |
| RD_356546901109_000 | computation | Reference Data From Materials Project: {formula:Mn2AlW,spaceGroup:Fm-3m,id:mp-864990} |
| RD_356903826835_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P6_222,id:mp-770103} |
| RD_356918363744_000 | computation | Reference Data From Materials Project: {formula:Pr(Al4Co)2,spaceGroup:Pmcb,id:mp-567156} |
| RD_356940771624_000 | computation | Reference Data From Materials Project: {formula:Na4BeAlSi4ClO12,spaceGroup:Cc,id:mp-42508} |
| RD_357553210306_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). 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_357858979722_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSe2)2,spaceGroup:R-3m,id:mp-9479} |
| RD_357951894920_000 | computation | Reference Data From Materials Project: {formula:TiAl,spaceGroup:P4/mmm,id:mp-1953} |
| RD_358020414609_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_358262265686_000 | computation | Reference Data From Materials Project: {formula:Li2CeAl,spaceGroup:Fm-3m,id:mp-865629} |
| RD_358714089094_000 | computation | Reference Data From Materials Project: {formula:MgAlPO5,spaceGroup:P2_1/c,id:mp-555548} |
| RD_358851779403_000 | computation | Reference Data From Materials Project: {formula:BaSm5Al3Si9N20O,spaceGroup:P1,id:mp-684810} |
| RD_358943611754_000 | computation | Reference Data From Materials Project: {formula:Sc2AlZn,spaceGroup:Fm-3m,id:mp-862548} |
| RD_358977690487_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_359170333065_000 | computation | AlSm 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_359322852142_000 | computation | Reference Data From Materials Project: {formula:Al2NiRu,spaceGroup:Fm-3m,id:mp-867775} |
| RD_359428654057_000 | computation | Reference Data From Materials Project: {formula:Sr(AlH)2,spaceGroup:P-3m1,id:mp-644229} |
| RD_359636701025_000 | computation | Reference Data From Materials Project: {formula:EuAl9Co2,spaceGroup:P6/mmm,id:mp-21407} |
| RD_359764537241_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_359972730841_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I-4,id:mp-7848} |
| RD_360412839029_000 | computation | Reference Data From Materials Project: {formula:MnAlPt2,spaceGroup:Fm-3m,id:mp-10893} |
| RD_361194753528_000 | computation | Reference Data From Materials Project: {formula:Ba(AlTe2)2,spaceGroup:I422,id:mp-38394} |
| RD_361547443452_000 | computation | Reference Data From Materials Project: {formula:La3(AlI)2,spaceGroup:C2/m,id:mp-29987} |
| RD_361557272210_000 | computation | AlSm 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_361906515431_000 | computation | Reference Data From Materials Project: {formula:MnAlO3,spaceGroup:P-1,id:mp-774250} |
| RD_362009490577_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-5920} |
| RD_364422629596_000 | computation | Reference Data From Materials Project: {formula:TiAlRu2,spaceGroup:Fm-3m,id:mp-866155} |
| RD_364769310198_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762480} |
| RD_364792261646_000 | computation | Reference Data From Materials Project: {formula:AlFeF5,spaceGroup:Immm,id:mp-561238} |
| RD_364971704140_000 | computation | Reference Data From Materials Project: {formula:CeAl2Pt3,spaceGroup:P6/mmm,id:mp-7225} |
| RD_365077041301_000 | computation | Reference Data From Materials Project: {formula:Al5CuS8,spaceGroup:F-43m,id:mp-35267} |
| RD_365154725404_000 | computation | AlLi in AFLOW crystal prototype AB_tI8_141_a_b. 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_365171622794_000 | computation | Reference Data From Materials Project: {formula:CaAl4O7,spaceGroup:C2/c,id:mp-4867} |
| RD_365266141340_000 | computation | Unstable twinning energy (gamma_ut) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_365531870040_000 | computation | Reference Data From Materials Project: {formula:La8Al4I7,spaceGroup:C2/m,id:mp-658046} |
| RD_365610270031_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_365827442762_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_366444066807_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_367007732406_000 | computation | Reference Data From Materials Project: {formula:Sr8Al7,spaceGroup:P2_13,id:mp-11224} |
| RD_367037491806_000 | computation | Reference Data From Materials Project: {formula:AlB2Pb,spaceGroup:F-43m,id:mp-631514} |
| RD_367457608467_000 | computation | Reference Data From Materials Project: {formula:Li2AlAg,spaceGroup:F-43m,id:mp-31168} |
| RD_367704421479_000 | computation | Reference Data From Materials Project: {formula:AlCrO4,spaceGroup:Cmmm,id:mp-770002} |
| RD_368329690776_000 | computation | Reference Data From Materials Project: {formula:Al(NiO2)2,spaceGroup:Fd-3m,id:mp-770097} |
| RD_368539649916_000 | computation | AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c. 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_368650636942_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:Cm,id:mp-676014} |
| RD_369087938378_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). 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_369464942780_000 | computation | Reference Data From Materials Project: {formula:Al(NiO2)2,spaceGroup:Fd-3m,id:mp-770097} |
| RD_369603861716_000 | computation | Reference Data From Materials Project: {formula:AlSiRu2,spaceGroup:Fm-3m,id:mp-862778} |
| RD_369618582201_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2CoH10,spaceGroup:P-62c,id:mp-24670} |
| RD_369873723917_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Pm-3m,id:mp-5304} |
| RD_370079036899_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:P2_1/c,id:mp-770362} |
| RD_370662462990_000 | computation | Reference Data From Materials Project: {formula:MgAlPO5,spaceGroup:P2_1/c,id:mp-6596} |
| RD_370685119673_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_371030480546_000 | computation | Reference Data From Materials Project: {formula:Al2CoRu,spaceGroup:Fm-3m,id:mp-862695} |
| RD_371347141083_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_371784526916_000 | computation | Reference Data From Materials Project: {formula:Al8SiO14,spaceGroup:Pnam,id:mp-772413} |
| RD_371905479524_000 | computation | Reference Data From Materials Project: {formula:Gd6Ta4Al43,spaceGroup:P6_3/mcm,id:mp-680956} |
| RD_372586098788_000 | computation | Reference Data From Materials Project: {formula:Cs2LiAl3F12,spaceGroup:R-3m,id:mp-13634} |
| RD_372632539956_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_372687143991_000 | computation | Reference Data From Materials Project: {formula:Pr(AlSi)2,spaceGroup:P-3m1,id:mp-12856} |
| RD_372761873890_000 | computation | Reference Data From Materials Project: {formula:Na2AlPCO7,spaceGroup:P2_1/m,id:mp-768146} |
| RD_372774202700_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_373265913516_000 | computation | Reference Data From Materials Project: {formula:Na5AlO4,spaceGroup:Pcab,id:mp-13998} |
| RD_373297083702_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P4/mbm,id:mp-2910} |
| RD_373299738488_000 | computation | Reference Data From Materials Project: {formula:AlTeCl7,spaceGroup:P2_1/c,id:mp-573751} |
| RD_373566301410_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2Sb2O7,spaceGroup:P-3m1,id:mp-557359} |
| RD_373739682505_000 | computation | Reference Data From Materials Project: {formula:YAl3O6,spaceGroup:C2/c,id:mp-768572} |
| RD_374352064678_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_374759161275_000 | computation | Reference Data From Materials Project: {formula:Ca4Y2Al7Cr2SiO24,spaceGroup:P1,id:mp-743704} |
| RD_374823573764_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_375386369667_000 | computation | Reference Data From Materials Project: {formula:BaAlSiH,spaceGroup:P3m1,id:mp-571093} |
| RD_375601811218_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:Cmmm,id:mp-675172} |
| RD_375679592135_000 | computation | Reference Data From Materials Project: {formula:Ba(AlGe)2,spaceGroup:Pmnb,id:mp-570482} |
| RD_375774110718_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:Pbnm,id:mp-756458} |
| RD_376394186878_000 | computation | Reference Data From Materials Project: {formula:Y(AlCl4)3,spaceGroup:P3_112,id:mp-570857} |
| RD_376463863386_000 | computation | Reference Data From Materials Project: {formula:Zr3Al2,spaceGroup:P4_2/mnm,id:mp-13470} |
| RD_376502995916_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_376938840845_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_377084667296_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGe)2,spaceGroup:P-3m1,id:mp-10581} |
| RD_377205827664_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGe)2,spaceGroup:P-3m1,id:mp-20151} |
| RD_377240069462_000 | computation | Reference Data From Materials Project: {formula:KLi4AlO4,spaceGroup:P2_1/c,id:mp-557268} |
| RD_377298830274_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_377543594874_000 | computation | Reference Data From Materials Project: {formula:Al2CoCl8,spaceGroup:C2/c,id:mp-540759} |
| RD_377858102613_000 | computation | Reference Data From Materials Project: {formula:Ca3TiAl2Si3O13F2,spaceGroup:P-1,id:mp-43114} |
| RD_377876435477_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_378084832166_000 | computation | Reference Data From Materials Project: {formula:LiAlNiO3,spaceGroup:P-1,id:mp-770087} |
| RD_378607139417_000 | computation | Reference Data From Materials Project: {formula:AlSiH9C3Cl2O,spaceGroup:P2_1/c,id:mp-24308} |
| RD_378722105705_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_378769757999_000 | computation | Reference Data From Materials Project: {formula:Th2Al2C3,spaceGroup:Pmnn,id:mp-569564} |
| RD_379243442388_000 | computation | Reference Data From Materials Project: {formula:AlH12(ClO2)3,spaceGroup:R-3c,id:mp-23743} |
| RD_379377592526_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |
| RD_379434917442_000 | computation | AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f. 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_379583588389_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO16,spaceGroup:I-43m,id:mp-14161} |
| RD_380378939406_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-3405} |
| RD_380459154099_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). 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_381863461647_000 | computation | Reference Data From Materials Project: {formula:AlSn,spaceGroup:P-6m2,id:mp-7760} |
| RD_381981386577_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_382338850999_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pna2_1,id:mp-772898} |
| RD_382609194591_000 | computation | Reference Data From Materials Project: {formula:AlS2(NCl2)2,spaceGroup:P2_1/c,id:mp-557272} |
| RD_382762695274_000 | computation | Reference Data From Materials Project: {formula:LiAlPO4F,spaceGroup:P-1,id:mp-41795} |
| RD_383154013482_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:Fd-3m,id:mp-16720} |
| RD_383314035806_000 | computation | Reference Data From Materials Project: {formula:TaAlFe2,spaceGroup:Fm-3m,id:mp-867249} |
| RD_383449302210_000 | computation | Reference Data From Materials Project: {formula:CsAlO2,spaceGroup:Fd-3m,id:mp-14069} |
| RD_383696672134_000 | computation | Reference Data From Materials Project: {formula:Yb(AlGe)2,spaceGroup:P-3m1,id:mp-4041} |
| RD_383868145718_000 | computation | Reference Data From Materials Project: {formula:Ba7Al64O103,spaceGroup:P-62m,id:mp-667379} |
| RD_384106108808_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_384162002678_000 | computation | Reference Data From Materials Project: {formula:Rb8BaNaAl11Si13O48,spaceGroup:P1,id:mp-695608} |
| RD_385744157066_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-560151} |
| RD_386311085512_000 | computation | Reference Data From Materials Project: {formula:Mn2AlRe,spaceGroup:Fm-3m,id:mp-864989} |
| RD_386444348283_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_386504195789_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_386686285016_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-11232} |
| RD_386793868995_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. 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_386852739454_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). 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_386867529472_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_387129598455_000 | computation | Reference Data From Materials Project: {formula:LiAlNi2,spaceGroup:Fm-3m,id:mp-867812} |
| RD_387410097862_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pc,id:mp-769762} |
| RD_387633502715_000 | computation | AlMn in AFLOW crystal prototype A12B_cI26_204_g_a (Al12W). 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_387713777468_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pna2_1,id:mp-2254} |
| RD_387992144049_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_388189421539_000 | computation | Reference Data From Materials Project: {formula:PaMn2Al,spaceGroup:Fm-3m,id:mp-861991} |
| RD_388196527105_000 | computation | Reference Data From Materials Project: {formula:AlFe2,spaceGroup:Fd-3m,id:mp-31184} |
| RD_388700309899_000 | computation | Reference Data From Materials Project: {formula:Al5CuSe8,spaceGroup:F-43m,id:mp-37405} |
| RD_389056497473_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:Fm-3m,id:mp-24411} |
| RD_389157914159_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_389412018681_000 | computation | Reference Data From Materials Project: {formula:NpAl2Pd5,spaceGroup:I4/mmm,id:mp-569227} |
| RD_389640428356_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:P6_3/mmc,id:mp-867232} |
| RD_389650605423_000 | computation | Reference Data From Materials Project: {formula:PrAl2,spaceGroup:Fd-3m,id:mp-1189} |
| RD_389686135964_000 | computation | Reference Data From Materials Project: {formula:KAlH6(OF3)2,spaceGroup:Pa3,id:mp-723378} |
| RD_390056697034_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_390098150437_000 | computation | Reference Data From Materials Project: {formula:AlFeRh2,spaceGroup:Fm-3m,id:mp-861953} |
| RD_390730923538_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_391095823288_000 | computation | Reference Data From Materials Project: {formula:Cs3AlP2,spaceGroup:P2_1/c,id:mp-619651} |
| RD_391308020956_000 | computation | Reference Data From Materials Project: {formula:Li12Al3Si4,spaceGroup:I-43d,id:mp-14378} |
| RD_391317554021_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_391379224463_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_391817173269_000 | computation | Reference Data From Materials Project: {formula:LiAlCrO4,spaceGroup:Pnma,id:mp-770545} |
| RD_392025262203_000 | computation | Reference Data From Materials Project: {formula:PrAl2Ni3,spaceGroup:P6/mmm,id:mp-10897} |
| RD_392382486566_000 | computation | Reference Data From Materials Project: {formula:BaCaAlF7,spaceGroup:P2/c,id:mp-18065} |
| RD_392487374974_000 | computation | Reference Data From Materials Project: {formula:TmAl2,spaceGroup:Fd-3m,id:mp-858} |
| RD_393480120802_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_393510296239_000 | computation | Reference Data From Materials Project: {formula:Li12Al3Si4,spaceGroup:I-43d,id:mp-14378} |
| RD_393689285990_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9,spaceGroup:Cmmm,id:mp-568040} |
| RD_393711211990_000 | computation | Reference Data From Materials Project: {formula:GdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21706} |
| RD_393913741734_000 | computation | Reference Data From Materials Project: {formula:Mg(AlS2)2,spaceGroup:R-3m,id:mp-16755} |
| RD_394030905714_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:Cc2e,id:mp-579270} |
| RD_394116675465_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Fd-3m,id:mp-27719} |
| RD_394493829849_000 | computation | Reference Data From Materials Project: {formula:Lu3Al2,spaceGroup:P4_2/mnm,id:mp-16508} |
| RD_394544214956_000 | computation | Reference Data From Materials Project: {formula:Sr2AlCO3F5,spaceGroup:P2_1/c,id:mp-555467} |
| RD_395102943135_000 | computation | Reference Data From Materials Project: {formula:NbAlO4,spaceGroup:C2/m,id:mp-753472} |
| RD_395569410810_000 | computation | Reference Data From Materials Project: {formula:ZrAlCu2,spaceGroup:Fm-3m,id:mp-3736} |
| RD_395681187457_000 | computation | Reference Data From Materials Project: {formula:TiAl2,spaceGroup:Cmmm,id:mp-11809} |
| RD_396620154057_000 | computation | Reference Data From Materials Project: {formula:AlCuO3,spaceGroup:P2_1/c,id:mp-776172} |
| RD_396791024487_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). 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_397077992470_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. 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_397395474780_000 | computation | Reference Data From Materials Project: {formula:Eu2Al4O9,spaceGroup:Pbam,id:mp-771815} |
| RD_397847809351_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAl(PO4)2,spaceGroup:P2_1/c,id:mp-581862} |
| RD_398249135877_000 | computation | Reference Data From Materials Project: {formula:ErAl3Ni2,spaceGroup:P6/mmm,id:mp-13490} |
| RD_398426616726_000 | computation | Reference Data From Materials Project: {formula:YAl6Si30(N15O)3,spaceGroup:P1,id:mp-686618} |
| RD_398651879651_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_399332199037_000 | computation | Reference Data From Materials Project: {formula:Al11NO15,spaceGroup:P1,id:mp-675682} |
| RD_399472510653_000 | computation | AlPt 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_399752680789_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_400059453898_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:P1,id:mp-706879} |
| RD_400764298722_000 | computation | AlSm in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). 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_400885934740_000 | computation | Reference Data From Materials Project: {formula:GdAl3,spaceGroup:P6_3/mmc,id:mp-865411} |
| RD_400894157821_000 | computation | Reference Data From Materials Project: {formula:Li2PrAl,spaceGroup:Fm-3m,id:mp-861657} |
| RD_401133826607_000 | computation | Reference Data From Materials Project: {formula:Yb(AlSi)2,spaceGroup:P-3m1,id:mp-10405} |
| RD_401193225093_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-10905} |
| RD_401279474232_000 | computation | Reference Data From Materials Project: {formula:Y3Al7Cu2,spaceGroup:R-3m,id:mp-865990} |
| RD_402302102318_000 | computation | Reference Data From Materials Project: {formula:Al2P3H11O13,spaceGroup:P2_1,id:mp-605108} |
| RD_402470006383_000 | computation | Reference Data From Materials Project: {formula:Lu3AlO6,spaceGroup:Cmc2_1,id:mp-768573} |
| RD_402667782800_000 | computation | Reference Data From Materials Project: {formula:Al39Fe7Cu24,spaceGroup:Pm3,id:mp-31403} |
| RD_402767883626_000 | computation | Reference Data From Materials Project: {formula:U2AlCo2,spaceGroup:P4/mbm,id:mp-21269} |
| RD_403273033921_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). 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_403330649014_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:P6_3/mmc,id:mp-569744} |
| RD_403559933525_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. 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_403991813212_000 | computation | Reference Data From Materials Project: {formula:AlH10N2OF5,spaceGroup:Pnab,id:mp-24618} |
| RD_404100946373_000 | computation | Reference Data From Materials Project: {formula:SrAl22O34,spaceGroup:P2_1/m,id:mp-531590} |
| RD_404129227264_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_404255925247_000 | computation | Reference Data From Materials Project: {formula:Al3V,spaceGroup:I4/mmm,id:mp-2554} |
| RD_404499051308_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1,id:mp-626074} |
| RD_404739379630_000 | computation | Reference Data From Materials Project: {formula:Y2MgAl,spaceGroup:Fm-3m,id:mp-865602} |
| RD_404758726949_000 | computation | Reference Data From Materials Project: {formula:LiDy2Al,spaceGroup:Fm-3m,id:mp-861913} |
| RD_405197540919_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_405319458251_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_405396488355_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_405695696503_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-31079} |
| RD_405764123161_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_406131257862_000 | computation | Reference Data From Materials Project: {formula:NbAlNi2,spaceGroup:Fm-3m,id:mp-4813} |
| RD_406335723031_000 | computation | Reference Data From Materials Project: {formula:CeAl2Pt3,spaceGroup:P6/mmm,id:mp-7225} |
| RD_406612064217_000 | computation | Reference Data From Materials Project: {formula:NaCaMgAl(SiO3)4,spaceGroup:Pc,id:mp-720244} |
| RD_406865072186_000 | computation | Reference Data From Materials Project: {formula:AlFe2Ni,spaceGroup:Fm-3m,id:mp-31186} |
| RD_407400474343_000 | computation | Reference Data From Materials Project: {formula:NaAlF4,spaceGroup:P4/mmm,id:mp-7723} |
| RD_407628023411_000 | computation | Reference Data From Materials Project: {formula:Mg3(Al9Cr)2,spaceGroup:Fd-3m,id:mp-3778} |
| RD_407892407898_000 | computation | Reference Data From Materials Project: {formula:Dy2AlGe2,spaceGroup:P4/mbm,id:mp-21382} |
| RD_407926340851_000 | computation | AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). 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_408303676558_000 | computation | Reference Data From Materials Project: {formula:Na4MnAl3Si3O16,spaceGroup:P2,id:mp-694964} |
| RD_408326173758_000 | computation | Reference Data From Materials Project: {formula:Zr3(Al2C3)2,spaceGroup:R-3m,id:mp-569831} |
| RD_408349907418_000 | computation | Reference Data From Materials Project: {formula:Al2Si3H8(NO5)2,spaceGroup:P2_1,id:mp-706243} |
| RD_408535726758_000 | computation | Reference Data From Materials Project: {formula:Al2CoCl8,spaceGroup:C2/c,id:mp-756318} |
| RD_408581708318_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974} |
| RD_408722951583_000 | computation | Reference Data From Materials Project: {formula:AlFe2W,spaceGroup:Fm-3m,id:mp-862288} |
| RD_408751916064_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_409231653570_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_409355171308_000 | computation | Reference Data From Materials Project: {formula:Ca4MgAl3,spaceGroup:Pmca,id:mp-640340} |
| RD_409365768730_000 | computation | AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch (Co2Al5). 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_409553036127_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_409562017202_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-554002} |
| RD_409812402532_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_409895723520_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_409906166471_000 | computation | Reference Data From Materials Project: {formula:Li3Al(BO3)2,spaceGroup:P-1,id:mp-554344} |
| RD_410638796611_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_411319331678_000 | computation | Reference Data From Materials Project: {formula:UAlNi4,spaceGroup:F-43m,id:mp-16519} |
| RD_411586890021_000 | computation | Reference Data From Materials Project: {formula:CsAlPdF6,spaceGroup:Pmnb,id:mp-17033} |
| RD_412141860539_000 | computation | Reference Data From Materials Project: {formula:Mn9Al2Si8(HO4)8,spaceGroup:P-1,id:mp-744746} |
| RD_412649927630_000 | computation | Reference Data From Materials Project: {formula:Al2IrOs,spaceGroup:Fm-3m,id:mp-866284} |
| RD_412845286090_000 | computation | Reference Data From Materials Project: {formula:Mg2AlB2Ir5,spaceGroup:P4/mbm,id:mp-865047} |
| RD_412956947400_000 | computation | Reference Data From Materials Project: {formula:TaAlRu2,spaceGroup:Fm-3m,id:mp-862446} |
| RD_413126290357_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P321,id:mp-569049} |
| RD_413162944022_000 | computation | Reference Data From Materials Project: {formula:Al4CO4,spaceGroup:Ccm2_1,id:mp-13703} |
| RD_413440552165_000 | computation | Reference Data From Materials Project: {formula:Y2BeAlBO7,spaceGroup:P2_12_12_1,id:mp-686689} |
| RD_413817651152_000 | computation | Reference Data From Materials Project: {formula:Sm(AlSi)2,spaceGroup:P-3m1,id:mp-7120} |
| RD_414419156876_000 | computation | Reference Data From Materials Project: {formula:Ti2AlMo,spaceGroup:Fm-3m,id:mp-861627} |
| RD_414675930427_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_414767836919_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_415428428383_000 | computation | Reference Data From Materials Project: {formula:Tb(AlCl4)3,spaceGroup:P3_112,id:mp-29844} |
| RD_416265168064_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_416966063214_000 | computation | Reference Data From Materials Project: {formula:NpAl4,spaceGroup:Imma,id:mp-16520} |
| RD_416973746774_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:R-3c,id:mp-2920} |
| RD_417159648513_000 | computation | Reference Data From Materials Project: {formula:Er3Al5O12,spaceGroup:Ia-3d,id:mp-3384} |
| RD_417355515375_000 | computation | Reference Data From Materials Project: {formula:Na3AlTe3,spaceGroup:P2_1/c,id:mp-9680} |
| RD_417720798813_000 | computation | Reference Data From Materials Project: {formula:GdAlPd,spaceGroup:P-62m,id:mp-20058} |
| RD_417844138993_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_417956748288_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_418122942031_000 | computation | Reference Data From Materials Project: {formula:Sr5Al11TlSi13O48,spaceGroup:P1,id:mp-686718} |
| RD_418251651074_000 | computation | Reference Data From Materials Project: {formula:LuAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-14760} |
| RD_418323694765_000 | computation | Reference Data From Materials Project: {formula:Na14Al4O13,spaceGroup:P2_1/c,id:mp-31008} |
| RD_418346136679_000 | computation | Reference Data From Materials Project: {formula:Al13(TlS7)3,spaceGroup:Cm,id:mp-28790} |
| RD_418437963332_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_418513188097_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_418646368862_000 | computation | Reference Data From Materials Project: {formula:K3AlO3,spaceGroup:C2/m,id:mp-9157} |
| RD_418765335713_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_418795947111_000 | computation | Reference Data From Materials Project: {formula:Na3Sr4Al5F26,spaceGroup:P4_2/n,id:mp-667386} |
| RD_418950442058_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_419129229773_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_419255031699_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6cc,id:mp-5859} |
| RD_419324925284_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:P4/mbm,id:mp-5259} |
| RD_419365477748_000 | computation | Reference Data From Materials Project: {formula:LiTm2Al,spaceGroup:Fm-3m,id:mp-867873} |
| RD_419449817888_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:P1,id:mp-541152} |
| RD_419851878306_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_420831921605_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_421379515476_000 | computation | Reference Data From Materials Project: {formula:Al(CrB)2,spaceGroup:Cmmm,id:mp-7692} |
| RD_421463556920_000 | computation | AlAu in AFLOW crystal prototype AB2_oP12_62_c_2c. 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_421696721867_000 | computation | Reference Data From Materials Project: {formula:Al2(FeSi)3,spaceGroup:P-1,id:mp-29110} |
| RD_421732751716_000 | computation | Reference Data From Materials Project: {formula:Al(MoS2)4,spaceGroup:F-43m,id:mp-3861} |
| RD_422221756012_000 | computation | Reference Data From Materials Project: {formula:Ce(TiAl10)2,spaceGroup:Fd-3m,id:mp-567387} |
| RD_422332239384_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-1,id:mp-707977} |
| RD_422370589580_000 | computation | Reference Data From Materials Project: {formula:Dy2AlCo2,spaceGroup:Immm,id:mp-13431} |
| RD_422561955715_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_422639579875_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P1,id:mp-695074} |
| RD_422777136853_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:R3m,id:mp-760755} |
| RD_422961557155_000 | computation | Reference Data From Materials Project: {formula:LiAlAs2O7,spaceGroup:C2,id:mp-547017} |
| RD_423201232794_000 | computation | Reference Data From Materials Project: {formula:AlSiTe3,spaceGroup:P-31m,id:mp-31220} |
| RD_423277100749_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:P-62m,id:mp-554899} |
| RD_423404665735_000 | computation | Reference Data From Materials Project: {formula:Al2Hg3Cl8,spaceGroup:P2_1/c,id:mp-27346} |
| RD_423701436097_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_423803951618_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:Pm-3m,id:mp-23080} |
| RD_424041957440_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_424108810530_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_424132666283_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_424327608923_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:Fm-3m,id:mp-24411} |
| RD_424334128448_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_424909469877_000 | computation | Reference Data From Materials Project: {formula:La6Mg22Al,spaceGroup:Fm-3m,id:mp-640898} |
| RD_425225911595_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si4(H2O7)2,spaceGroup:C2/m,id:mp-706640} |
| RD_425693493773_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2Ge7,spaceGroup:C2/m,id:mp-570390} |
| RD_425735611282_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_426280951188_000 | computation | AlPt 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_426358542304_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-685036} |
| RD_426913358297_000 | computation | Reference Data From Materials Project: {formula:AlCoO3,spaceGroup:C2/c,id:mp-773272} |
| RD_426919871205_000 | computation | Reference Data From Materials Project: {formula:Ti(AlBr4)2,spaceGroup:C2/c,id:mp-541826} |
| RD_427010000659_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:I-42d,id:mp-5782} |
| RD_427015416871_000 | computation | Reference Data From Materials Project: {formula:SrAlF5,spaceGroup:I4,id:mp-540653} |
| RD_427461380284_000 | computation | Reference Data From Materials Project: {formula:Sm3AlN,spaceGroup:Pm-3m,id:mp-10674} |
| RD_427708034925_000 | computation | Reference Data From Materials Project: {formula:AlSeBr3N,spaceGroup:P2_1/c,id:mp-567060} |
| RD_428054868913_000 | computation | Reference Data From Materials Project: {formula:LiEr2Al,spaceGroup:Fm-3m,id:mp-862493} |
| RD_428134297761_000 | computation | Reference Data From Materials Project: {formula:NaAl3Tl2(SiO4)3,spaceGroup:P4mm,id:mp-677233} |
| RD_428168993744_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:Pm-3m,id:mp-2134} |
| RD_428210540897_000 | computation | Reference Data From Materials Project: {formula:Y2AlZn,spaceGroup:Fm-3m,id:mp-865560} |
| RD_428392412850_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_429361673299_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Fd-3m,id:mp-36447} |
| RD_430041588349_000 | computation | Reference Data From Materials Project: {formula:UAl3Pd2,spaceGroup:P6/mmm,id:mp-4561} |
| RD_430081231743_000 | computation | Reference Data From Materials Project: {formula:Yb(AlSi)2,spaceGroup:P-3m1,id:mp-10405} |
| RD_430193965204_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl3F12,spaceGroup:P2_1/m,id:mp-542451} |
| RD_431123336777_000 | computation | Reference Data From Materials Project: {formula:Al7(TlS4)3,spaceGroup:P2_1,id:mp-28759} |
| RD_431444949911_000 | computation | Reference Data From Materials Project: {formula:LiAlB14,spaceGroup:Imcm,id:mp-8204} |
| RD_431522559880_000 | computation | Reference Data From Materials Project: {formula:Gd2Al6Si4Pt,spaceGroup:R-3m,id:mp-637030} |
| RD_431870236479_000 | computation | Reference Data From Materials Project: {formula:Ce(Al2Cu)4,spaceGroup:I4/mmm,id:mp-20003} |
| RD_432712316592_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_433209025141_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_433593297522_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_433670944512_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_434413798779_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:Pmnm,id:mp-641571} |
| RD_434451286784_000 | computation | Reference Data From Materials Project: {formula:Al2Te2Cl7,spaceGroup:P2_1/c,id:mp-540629} |
| RD_434589371356_000 | computation | Reference Data From Materials Project: {formula:TmAl3(BO3)4,spaceGroup:R32,id:mp-13516} |
| RD_434860926843_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_434917603250_000 | computation | AlMn in AFLOW crystal prototype A19B4_cP138_200_efh2j2k2l_jk. 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_435292628474_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_435315822024_000 | computation | Reference Data From Materials Project: {formula:Pr5Al2Ru3,spaceGroup:I2_13,id:mp-861986} |
| RD_435688370333_000 | computation | Reference Data From Materials Project: {formula:Al2P2H8C2NO8F,spaceGroup:P2_1/c,id:mp-708964} |
| RD_435788381039_000 | computation | Reference Data From Materials Project: {formula:GdAl3Pd2,spaceGroup:P6/mmm,id:mp-22505} |
| RD_435857334718_000 | computation | Reference Data From Materials Project: {formula:DyAlNi,spaceGroup:P-62m,id:mp-3053} |
| RD_435935950518_000 | computation | Reference Data From Materials Project: {formula:Al17(SiPd2)4,spaceGroup:I4_1/a,id:mp-18663} |
| RD_436199387303_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_436221013674_000 | computation | Reference Data From Materials Project: {formula:Dy3(AlNi3)2,spaceGroup:Im-3m,id:mp-16807} |
| RD_436344133388_000 | computation | AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g (Ga4Ni3). 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_436740772280_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Ccm2_1,id:mp-625054} |
| RD_437340012351_000 | computation | AlTi 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_437627598203_000 | computation | Reference Data From Materials Project: {formula:AlH4NF4,spaceGroup:P4_2/mbc,id:mp-696815} |
| RD_438651366043_000 | computation | Reference Data From Materials Project: {formula:Li5AlO4,spaceGroup:Pcab,id:mp-15960} |
| RD_439319377971_000 | computation | Reference Data From Materials Project: {formula:Al3Cr3(SbO8)2,spaceGroup:Cm,id:mp-773244} |
| RD_440255277521_000 | computation | Reference Data From Materials Project: {formula:Ca7Al3Si10N21,spaceGroup:P1,id:mp-705871} |
| RD_440558299782_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P2_1/c,id:mp-555591} |
| RD_441143417092_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_1,id:mp-555846} |
| RD_441190250512_000 | computation | Reference Data From Materials Project: {formula:Ca2MgAl2(SiO4)3,spaceGroup:P-1,id:mp-677029} |
| RD_442052775967_000 | computation | Reference Data From Materials Project: {formula:Er(AlGe)2,spaceGroup:P-3m1,id:mp-13069} |
| RD_442314350622_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_442338145538_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-5920} |
| RD_442878979394_000 | computation | Reference Data From Materials Project: {formula:Ce5Al2Ru3,spaceGroup:I2_13,id:mp-865967} |
| RD_443861995750_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Ccmm,id:mp-11228} |
| RD_444157076241_000 | computation | AlFe 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_444498172294_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:I4_1/acd,id:mp-569869} |
| RD_444499979386_000 | computation | Reference Data From Materials Project: {formula:Er2AlSi2,spaceGroup:Immm,id:mp-10529} |
| RD_444930527748_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pmca,id:mp-433} |
| RD_445433990826_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_445780170199_000 | computation | Reference Data From Materials Project: {formula:Al2B2Ru3,spaceGroup:Cmmm,id:mp-29674} |
| RD_446570211950_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-625320} |
| RD_446715063632_000 | computation | Reference Data From Materials Project: {formula:Eu(Al10V)2,spaceGroup:Fd-3m,id:mp-567527} |
| RD_446887012717_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). 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_446891673590_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684935} |
| RD_446939462879_000 | computation | Reference Data From Materials Project: {formula:YbAl2Ni,spaceGroup:Cmcm,id:mp-12782} |
| RD_447276115486_000 | computation | Reference Data From Materials Project: {formula:Tb2Al6Si4Au,spaceGroup:R-3m,id:mp-11629} |
| RD_447339309938_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Pmcn,id:mp-505288} |
| RD_447538029321_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:R-3m,id:mp-1591} |
| RD_447777073273_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_447806600750_000 | computation | Reference Data From Materials Project: {formula:PuAl2,spaceGroup:Fd-3m,id:mp-21416} |
| RD_448989764927_000 | computation | Reference Data From Materials Project: {formula:Tb3Al,spaceGroup:Pm-3m,id:mp-11226} |
| RD_449402987948_000 | computation | Reference Data From Materials Project: {formula:AlGeRu2,spaceGroup:Fm-3m,id:mp-867904} |
| RD_449690757976_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Ccmm,id:mp-13024} |
| RD_449829724215_000 | computation | AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi (gamma-brass). 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_450045376566_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-3828} |
| RD_450272085772_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_450663526313_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_450759088994_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_450946821615_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:Pbc2_1,id:mp-560334} |
| RD_451062264508_000 | computation | Reference Data From Materials Project: {formula:U4Al18Ni5,spaceGroup:Cm,id:mp-581536} |
| RD_451307974958_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4In3,spaceGroup:Fm-3m,id:mp-642031} |
| RD_451500311474_000 | computation | Reference Data From Materials Project: {formula:Al2Se3,spaceGroup:I4_1/amd,id:mp-685120} |
| RD_452292419012_000 | computation | Reference Data From Materials Project: {formula:Al4Cu2O7,spaceGroup:F-43m,id:mp-29225} |
| RD_452468623091_000 | computation | Reference Data From Materials Project: {formula:DyAlO3,spaceGroup:Pbnm,id:mp-756630} |
| RD_452628787973_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_452842942793_000 | computation | Reference Data From Materials Project: {formula:NdAl2,spaceGroup:Fd-3m,id:mp-400} |
| RD_453145531673_000 | computation | Reference Data From Materials Project: {formula:Zr6Al7Cu16H9,spaceGroup:Fm-3m,id:mp-505576} |
| RD_453423459673_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P2_1/m,id:mp-561424} |
| RD_453615586939_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_453616057330_000 | computation | Reference Data From Materials Project: {formula:Hf2Al4C5,spaceGroup:R-3m,id:mp-568991} |
| RD_453666702895_000 | computation | Reference Data From Materials Project: {formula:Li3Al2,spaceGroup:R-3m,id:mp-16506} |
| RD_453829425858_000 | computation | Reference Data From Materials Project: {formula:Mg3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6073} |
| RD_453926921807_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_454156430346_000 | computation | Reference Data From Materials Project: {formula:Sr(AlPb)2,spaceGroup:I4/mmm,id:mp-20872} |
| RD_454850010070_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-530146} |
| RD_454977733778_000 | computation | Reference Data From Materials Project: {formula:Tb3Al5O12,spaceGroup:Ia-3d,id:mp-14387} |
| RD_455337805514_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_455504545669_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). 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} |