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_704673128536_000 | computation | Reference Data From Materials Project: {formula:Na2Li5Al7Si29O72,spaceGroup:P1,id:mp-694958} |
| RD_704716230381_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_704895431254_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_705342323624_000 | computation | Reference Data From Materials Project: {formula:NaAlO2,spaceGroup:R-3m,id:mp-7748} |
| RD_705950727063_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:P4/mbm,id:mp-607111} |
| RD_705958272867_000 | computation | Reference Data From Materials Project: {formula:TmAl2Ni,spaceGroup:Cmcm,id:mp-16517} |
| RD_706214501511_000 | computation | Reference Data From Materials Project: {formula:CaAl2(SiO4)2,spaceGroup:P-1,id:mp-6532} |
| RD_706492823614_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-743752} |
| RD_706908270457_000 | computation | Reference Data From Materials Project: {formula:Zr5Al4,spaceGroup:P6_3/mcm,id:mp-570774} |
| RD_706945782362_000 | computation | Reference Data From Materials Project: {formula:Sr10Al6O19,spaceGroup:C2/c,id:mp-680432} |
| RD_707259652294_000 | computation | Reference Data From Materials Project: {formula:Ca5(AlSb3)2,spaceGroup:Pmcb,id:mp-8439} |
| RD_707350813275_000 | computation | Reference Data From Materials Project: {formula:AlICl6,spaceGroup:P2_1,id:mp-27935} |
| RD_707360185097_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_707400640915_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H8O12F,spaceGroup:Pba2,id:mp-698033} |
| RD_707533596184_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_707796919818_000 | computation | Reference Data From Materials Project: {formula:PmLi2Al,spaceGroup:Fm-3m,id:mp-862929} |
| RD_707950135517_000 | computation | Reference Data From Materials Project: {formula:Mn4Al11,spaceGroup:P-1,id:mp-2856} |
| RD_708069695540_000 | computation | Reference Data From Materials Project: {formula:Gd(Al10Cr)2,spaceGroup:Fd-3m,id:mp-643271} |
| RD_708148674020_000 | computation | Reference Data From Materials Project: {formula:Al7Te10,spaceGroup:R32,id:mp-14506} |
| RD_708194765509_000 | computation | Reference Data From Materials Project: {formula:LaAlSi2,spaceGroup:P-3m1,id:mp-5330} |
| RD_708255156273_000 | computation | Reference Data From Materials Project: {formula:AlInSe3,spaceGroup:P6_1,id:mp-862787} |
| RD_708261964815_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_708409284573_000 | computation | Reference Data From Materials Project: {formula:Sm(Al2Cu)4,spaceGroup:I4/mmm,id:mp-16498} |
| RD_708504812945_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/m,id:mp-558636} |
| RD_708543679498_000 | computation | Reference Data From Materials Project: {formula:LuAl2,spaceGroup:Fd-3m,id:mp-1234} |
| RD_708684800255_000 | computation | Reference Data From Materials Project: {formula:Ba17Al3O7,spaceGroup:P4_2/ncm,id:mp-679951} |
| RD_708735822140_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_708880237226_000 | computation | Reference Data From Materials Project: {formula:Pr2AlCo2,spaceGroup:C2/c,id:mp-11928} |
| RD_709728885857_000 | computation | Reference Data From Materials Project: {formula:K6Al32O51,spaceGroup:Cm,id:mp-863387} |
| RD_710188283972_000 | computation | Reference Data From Materials Project: {formula:Al2BiSe4,spaceGroup:P4/nnc,id:mp-571623} |
| RD_710281027619_000 | computation | Reference Data From Materials Project: {formula:Al2NiRu,spaceGroup:Fm-3m,id:mp-867775} |
| RD_710378543958_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P6_3/mmc,id:mp-21393} |
| RD_710415080731_000 | computation | Reference Data From Materials Project: {formula:YbAl2,spaceGroup:Fd-3m,id:mp-969} |
| RD_710446012006_000 | computation | Reference Data From Materials Project: {formula:LaAl12O19,spaceGroup:Cc,id:mp-765688} |
| RD_710614612841_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:R3m,id:mp-531283} |
| RD_710699337031_000 | computation | Reference Data From Materials Project: {formula:Gd3Al5O12,spaceGroup:Ia-3d,id:mp-14133} |
| RD_710828671791_000 | computation | Reference Data From Materials Project: {formula:Gd3(AlNi3)2,spaceGroup:Im-3m,id:mp-580327} |
| RD_712278105572_000 | computation | Reference Data From Materials Project: {formula:HfAl2,spaceGroup:P6_3/mmc,id:mp-12657} |
| RD_712383681289_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_712418691462_000 | computation | Reference Data From Materials Project: {formula:K2NaAlH6,spaceGroup:Fm-3m,id:mp-24412} |
| RD_712842616621_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-8355} |
| RD_712925650686_000 | computation | Reference Data From Materials Project: {formula:PrAl3Ni2,spaceGroup:P6/mmm,id:mp-30181} |
| RD_713608046195_000 | computation | Reference Data From Materials Project: {formula:Yb(Mg4Al3)4,spaceGroup:I-43m,id:mp-865880} |
| RD_713729674563_000 | computation | Reference Data From Materials Project: {formula:Al3Si2H3O10,spaceGroup:P-1,id:mp-24601} |
| RD_713797362404_000 | computation | Reference Data From Materials Project: {formula:HfAlRh2,spaceGroup:Fm-3m,id:mp-864671} |
| RD_713809338177_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_713843531376_000 | computation | Reference Data From Materials Project: {formula:YAlSi,spaceGroup:Cmcm,id:mp-31080} |
| RD_713930242403_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_714176110384_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_714225676458_000 | computation | Reference Data From Materials Project: {formula:GdAl3,spaceGroup:P6_3/mmc,id:mp-865411} |
| RD_714258672448_000 | computation | Reference Data From Materials Project: {formula:NdAl3(BO3)4,spaceGroup:C2/c,id:mp-6535} |
| RD_714374996168_000 | computation | Reference Data From Materials Project: {formula:SrAl4O7,spaceGroup:Cmme,id:mp-556167} |
| RD_714475310975_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-10905} |
| RD_714749014912_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlP2H2O9,spaceGroup:Pccb,id:mp-556641} |
| RD_714764753649_000 | computation | Reference Data From Materials Project: {formula:AlH3,spaceGroup:R-3c,id:mp-23933} |
| RD_714959537670_000 | computation | Reference Data From Materials Project: {formula:Li3Al3P3H2O14F,spaceGroup:P1,id:mp-695635} |
| RD_715251081201_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3/mmc,id:mp-11209} |
| RD_715765729476_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_716034963344_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_716350299236_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pmn2_1,id:mp-769760} |
| RD_716384285538_000 | computation | Reference Data From Materials Project: {formula:ScAlRh2,spaceGroup:Fm-3m,id:mp-867922} |
| RD_716555520604_000 | computation | Reference Data From Materials Project: {formula:Dy(AlSi)2,spaceGroup:P-3m1,id:mp-7121} |
| RD_717252419586_000 | computation | Reference Data From Materials Project: {formula:Al2Re3B,spaceGroup:Fd-3m,id:mp-18503} |
| RD_717260831919_000 | computation | Reference Data From Materials Project: {formula:Mg3Al9FeSi5,spaceGroup:P-62m,id:mp-7062} |
| RD_717456793135_000 | computation | Reference Data From Materials Project: {formula:SrAl2(SiO4)2,spaceGroup:C2/c,id:mp-657543} |
| RD_717543196866_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pbn2_1,id:mp-770707} |
| RD_717650289155_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_717710704965_000 | computation | Reference Data From Materials Project: {formula:LuAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-14760} |
| RD_718205798501_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_718429496592_000 | computation | Reference Data From Materials Project: {formula:SmAlAg2,spaceGroup:Fm-3m,id:mp-862749} |
| RD_718659728006_000 | computation | Reference Data From Materials Project: {formula:NbAlFe2,spaceGroup:Fm-3m,id:mp-865280} |
| RD_718765587814_000 | computation | Reference Data From Materials Project: {formula:ScAlCo2,spaceGroup:Fm-3m,id:mp-862602} |
| RD_718826332087_000 | computation | Reference Data From Materials Project: {formula:NaMn6Al3H42(SO19)2,spaceGroup:R-3,id:mp-744751} |
| RD_719021699415_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_3,id:mp-649722} |
| RD_719752579204_000 | computation | Reference Data From Materials Project: {formula:Zr5AlSn3,spaceGroup:P6_3/mcm,id:mp-510321} |
| RD_719786029289_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlP2,spaceGroup:Ccme,id:mp-9719} |
| RD_719870080513_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2_1/c,id:mp-754531} |
| RD_719880200408_000 | computation | Reference Data From Materials Project: {formula:CeAl3Ni2,spaceGroup:P6/mmm,id:mp-20338} |
| RD_719989534354_000 | computation | Reference Data From Materials Project: {formula:Mg(AlS2)2,spaceGroup:Pcmn,id:mp-3872} |
| RD_720407455140_000 | computation | AlNi 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_720511100156_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:Fd-3m,id:mp-3807} |
| RD_720604712773_000 | computation | Reference Data From Materials Project: {formula:AlInCl4,spaceGroup:Pmcn,id:mp-638061} |
| RD_720637774117_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_720742713014_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_721218936262_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:P2_1/c,id:mp-3416} |
| RD_721405347245_000 | computation | Reference Data From Materials Project: {formula:Na3Al2(AsO4)3,spaceGroup:C2,id:mp-556676} |
| RD_721441290269_000 | computation | Reference Data From Materials Project: {formula:Er4(Al8Pt3)3,spaceGroup:P-1,id:mp-31475} |
| RD_721507043171_000 | computation | Reference Data From Materials Project: {formula:Al2P3(HO3)3,spaceGroup:P6_3/m,id:mp-23995} |
| RD_721854695736_000 | computation | Reference Data From Materials Project: {formula:Al(CoO2)2,spaceGroup:Imma,id:mp-761552} |
| RD_721944578116_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-11232} |
| RD_721970790821_000 | computation | AlPt in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). 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_722218283650_000 | computation | Reference Data From Materials Project: {formula:Al45V7,spaceGroup:C2/m,id:mp-567919} |
| RD_722467904132_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_722875776445_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_722986632944_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6TeO12,spaceGroup:I-43m,id:mp-15312} |
| RD_723508032721_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_724345328979_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_724470264065_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-680374} |
| RD_724528983088_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_724712985475_000 | computation | Reference Data From Materials Project: {formula:PaAlAu2,spaceGroup:Fm-3m,id:mp-864780} |
| RD_724912969377_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_725309293288_000 | computation | Reference Data From Materials Project: {formula:KAlTe2,spaceGroup:I4/mcm,id:mp-10165} |
| RD_725484239299_000 | computation | Reference Data From Materials Project: {formula:Ce2(Al5Ru)3,spaceGroup:P6_3/mcm,id:mp-567554} |
| RD_726252765848_000 | computation | Reference Data From Materials Project: {formula:Rb9Na2Al11Si13O48,spaceGroup:P1,id:mp-720212} |
| RD_726378163695_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_726486836191_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_726969849406_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_727172999785_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_728403927132_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si4H18O25,spaceGroup:P1,id:mp-690271} |
| RD_728473317868_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_729022008955_000 | computation | Reference Data From Materials Project: {formula:MnAlIr2,spaceGroup:Fm-3m,id:mp-864950} |
| RD_729051481881_000 | computation | Reference Data From Materials Project: {formula:Mg32Al36Ag13,spaceGroup:Im3,id:mp-31506} |
| RD_729066672447_000 | computation | Reference Data From Materials Project: {formula:PrAlSi2,spaceGroup:P-3m1,id:mp-571554} |
| RD_729266939193_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_729302844629_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:I-4,id:mp-5928} |
| RD_729410258861_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_729546854469_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:I-43d,id:mp-14011} |
| RD_729635784237_000 | computation | Reference Data From Materials Project: {formula:LaAl3Pd2,spaceGroup:P6/mmm,id:mp-30815} |
| RD_730298986254_000 | computation | Reference Data From Materials Project: {formula:Na3Nb34Al2O64,spaceGroup:R-3,id:mp-578650} |
| RD_730393807437_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P31c,id:mp-9480} |
| RD_731017333155_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-562607} |
| RD_731436385430_000 | computation | Reference Data From Materials Project: {formula:KMg3AlSi3(O5F)2,spaceGroup:P2_1,id:mp-684841} |
| RD_731633337898_000 | computation | Reference Data From Materials Project: {formula:PaAlTc2,spaceGroup:Fm-3m,id:mp-865148} |
| RD_732905430606_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_733495358648_000 | computation | Reference Data From Materials Project: {formula:Eu(AlSi)2,spaceGroup:P-3m1,id:mp-20595} |
| RD_733833786280_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:R-3m,id:mp-542177} |
| RD_734190786597_000 | computation | Reference Data From Materials Project: {formula:CsAl(H2N)4,spaceGroup:P4/n,id:mp-634446} |
| RD_734290093085_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H4O11,spaceGroup:P2_12_12_1,id:mp-758536} |
| RD_734326117508_000 | computation | Reference Data From Materials Project: {formula:AlH18(NO6)3,spaceGroup:P2_1/c,id:mp-707784} |
| RD_734600529963_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3B(HO3)4,spaceGroup:P-43n,id:mp-694981} |
| RD_735177486321_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_735229722044_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_735367916875_000 | computation | Reference Data From Materials Project: {formula:CaAl12O19,spaceGroup:P6_3/mmc,id:mp-28234} |
| RD_735818154382_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_736060972107_000 | computation | Reference Data From Materials Project: {formula:AlH11SO10,spaceGroup:P2_1/c,id:mp-722527} |
| RD_736223651322_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_736241391785_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Fm-3m,id:mp-672232} |
| RD_736388394053_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_736407157549_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:P6/mmm,id:mp-669} |
| RD_736880733404_000 | computation | Reference Data From Materials Project: {formula:Y3Al3NiGe2,spaceGroup:P-62m,id:mp-10209} |
| RD_737125322422_000 | computation | Reference Data From Materials Project: {formula:Rb10NaAl11Si13O48,spaceGroup:P1,id:mp-705861} |
| RD_737135582543_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9H2,spaceGroup:P1,id:mp-568788} |
| RD_737165473050_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_737676534429_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si4H18O25,spaceGroup:P1,id:mp-695251} |
| RD_737873867250_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_738198049871_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_738441619399_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9H,spaceGroup:Pm,id:mp-567838} |
| RD_738482526653_000 | computation | Reference Data From Materials Project: {formula:Li3Al2CrO6,spaceGroup:C2/m,id:mp-868636} |
| RD_738744644615_000 | computation | Reference Data From Materials Project: {formula:Pr3Al,spaceGroup:Pm-3m,id:mp-2093} |
| RD_739045802617_000 | computation | AlCu in AFLOW crystal prototype A2B_tP3_123_e_a. 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_739459443007_000 | computation | Reference Data From Materials Project: {formula:K2Al2B2O7,spaceGroup:P321,id:mp-560217} |
| RD_739518907695_000 | computation | Reference Data From Materials Project: {formula:MgAlIr2,spaceGroup:Fm-3m,id:mp-865921} |
| RD_739812457686_000 | computation | Reference Data From Materials Project: {formula:RbAl(H2N)4,spaceGroup:P4/n,id:mp-762197} |
| RD_740005769295_000 | computation | Reference Data From Materials Project: {formula:DyAl2,spaceGroup:Fd-3m,id:mp-803} |
| RD_740107473241_000 | computation | Reference Data From Materials Project: {formula:TaTi9Al3Zn23O48,spaceGroup:P1,id:mp-686614} |
| RD_740623677852_000 | computation | AlV in AFLOW crystal prototype A23B4_hP54_194_fh3k_ah. 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_740751372678_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_741275024900_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:Pcab,id:mp-30024} |
| RD_741891204310_000 | computation | Reference Data From Materials Project: {formula:Lu2AlOs,spaceGroup:Fm-3m,id:mp-865463} |
| RD_742144348503_000 | computation | Reference Data From Materials Project: {formula:ScAlAg2,spaceGroup:Fm-3m,id:mp-31169} |
| RD_742295205558_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_742579864894_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625404} |
| RD_742621847601_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-626161} |
| RD_743219859252_000 | computation | Reference Data From Materials Project: {formula:AlCuTe2,spaceGroup:I-42d,id:mp-8017} |
| RD_743257581933_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_743434079297_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SO10)2,spaceGroup:Pa3,id:mp-720464} |
| RD_743509810680_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2P2O9,spaceGroup:P-1,id:mp-560387} |
| RD_743776252392_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:C2/c,id:mp-570258} |
| RD_744220297332_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_744619327407_000 | computation | Reference Data From Materials Project: {formula:Mg2Al2Se5,spaceGroup:P-3m1,id:mp-29624} |
| RD_744762832330_000 | computation | Reference Data From Materials Project: {formula:Sr(AlTe2)2,spaceGroup:I422,id:mp-37091} |
| RD_744985249578_000 | computation | Reference Data From Materials Project: {formula:AlPS4,spaceGroup:P222,id:mp-27462} |
| RD_745085203213_000 | computation | Reference Data From Materials Project: {formula:CsBe4Al4(B3O7)4,spaceGroup:P-43m,id:mp-540725} |
| RD_745310939543_000 | computation | Reference Data From Materials Project: {formula:Na2MgAlF7,spaceGroup:Imcm,id:mp-6319} |
| RD_745547877952_000 | computation | Reference Data From Materials Project: {formula:HoAl2,spaceGroup:Fd-3m,id:mp-391} |
| RD_745578845328_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Pm-3m,id:mp-10879} |
| RD_746108143487_000 | computation | Reference Data From Materials Project: {formula:UAlRh,spaceGroup:P-62m,id:mp-5015} |
| RD_746387532030_000 | computation | Reference Data From Materials Project: {formula:Ba(AlS2)2,spaceGroup:Pa3,id:mp-14246} |
| RD_746441122493_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:I4_1md,id:mp-760396} |
| RD_746577737807_000 | computation | Reference Data From Materials Project: {formula:PmAlAu2,spaceGroup:Fm-3m,id:mp-862836} |
| RD_746729804845_000 | computation | Reference Data From Materials Project: {formula:AlCuCl4,spaceGroup:P-42c,id:mp-28020} |
| RD_746882773094_000 | computation | Reference Data From Materials Project: {formula:LuAl,spaceGroup:Pmca,id:mp-16507} |
| RD_747089728277_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlAs2)2,spaceGroup:C2/c,id:mp-28304} |
| RD_747439192318_000 | computation | Reference Data From Materials Project: {formula:LaAl3,spaceGroup:P6_3/mmc,id:mp-959} |
| RD_747636392051_000 | computation | Reference Data From Materials Project: {formula:U(Al5Fe)2,spaceGroup:Ccmm,id:mp-20548} |
| RD_747978777915_000 | computation | Reference Data From Materials Project: {formula:AlInSe3,spaceGroup:P6_1,id:mp-862787} |
| RD_747995578673_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-559286} |
| RD_748630728578_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_748839119284_000 | computation | Reference Data From Materials Project: {formula:SrAl,spaceGroup:P2_13,id:mp-27233} |
| RD_748891727918_000 | computation | Reference Data From Materials Project: {formula:SrAlBO4,spaceGroup:Pnaa,id:mp-21563} |
| RD_748894381742_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_749084241720_000 | computation | Reference Data From Materials Project: {formula:Li2PrAl,spaceGroup:Fm-3m,id:mp-861657} |
| RD_749394156944_000 | computation | Reference Data From Materials Project: {formula:Ho2MgAl,spaceGroup:Fm-3m,id:mp-867277} |
| RD_749562935231_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_749622550373_000 | computation | Reference Data From Materials Project: {formula:Dy3Al2,spaceGroup:P4_2/mnm,id:mp-571624} |
| RD_749717346506_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-777738} |
| RD_749848929409_000 | computation | Reference Data From Materials Project: {formula:Al5CuS8,spaceGroup:F-43m,id:mp-35267} |
| RD_749849204766_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626587} |
| RD_750414940263_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_750620264097_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(HO)12,spaceGroup:Ia-3d,id:mp-23882} |
| RD_750708754273_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_750744961687_000 | computation | Reference Data From Materials Project: {formula:Ba2AlInO5,spaceGroup:P6_3/mmc,id:mp-556282} |
| RD_750974767251_000 | computation | Reference Data From Materials Project: {formula:AlCrRu2,spaceGroup:Fm-3m,id:mp-862781} |
| RD_751293998644_000 | computation | Reference Data From Materials Project: {formula:LiAl5O8,spaceGroup:P4_332,id:mp-530399} |
| RD_751611750343_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_751694344156_000 | computation | Reference Data From Materials Project: {formula:K2AlF5,spaceGroup:P4/mmm,id:mp-9486} |
| RD_751960311769_000 | computation | Reference Data From Materials Project: {formula:Al2CrS4,spaceGroup:Imma,id:mp-675628} |
| RD_752383894204_000 | computation | Reference Data From Materials Project: {formula:Na3MgAlSi7O18,spaceGroup:C2,id:mp-686601} |
| RD_752590456452_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_752895022904_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:R-3c,id:mp-5899} |
| RD_754296705048_000 | computation | Reference Data From Materials Project: {formula:Al4Co(BO5)2,spaceGroup:P2_1/c,id:mp-19348} |
| RD_754319579598_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_754547849102_000 | computation | Reference Data From Materials Project: {formula:Na2Al2As3,spaceGroup:P2_1/c,id:mp-17473} |
| RD_754914549163_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlSi)2,spaceGroup:Immm,id:mp-7068} |
| RD_754979325828_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:P2_1/m,id:mp-1399} |
| RD_755089386213_000 | computation | Reference Data From Materials Project: {formula:K6Al11Si13Ag5O48,spaceGroup:Pm,id:mp-686585} |
| RD_755465447433_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_755659346919_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_755831070236_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-531530} |
| RD_755876861365_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P4_322,id:mp-770414} |
| RD_756265128050_000 | computation | Reference Data From Materials Project: {formula:LiAlPHO5,spaceGroup:P-1,id:mp-644409} |
| RD_756452967405_000 | computation | Reference Data From Materials Project: {formula:Sc3Al,spaceGroup:P6_3/mmc,id:mp-862259} |
| RD_756589985816_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_757010731508_000 | computation | Reference Data From Materials Project: {formula:Ca12Al14O33,spaceGroup:P1,id:mp-532016} |
| RD_757018143010_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_757176718720_000 | computation | Reference Data From Materials Project: {formula:BaAlSi,spaceGroup:P-6m2,id:mp-13149} |
| RD_757420803249_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_758153044756_000 | computation | Reference Data From Materials Project: {formula:Mn2NbAl,spaceGroup:Fm-3m,id:mp-865011} |
| RD_758234733950_000 | computation | Reference Data From Materials Project: {formula:NbAlO4,spaceGroup:C2/m,id:mp-27927} |
| RD_758440776218_000 | computation | Reference Data From Materials Project: {formula:ErAl4Ge2Au,spaceGroup:R-3m,id:mp-12020} |
| RD_758498307267_000 | computation | Reference Data From Materials Project: {formula:Al2CuCl8,spaceGroup:P2_1/c,id:mp-23434} |
| RD_759373813946_000 | computation | AlAu 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_759419021511_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770311} |
| RD_759496861886_000 | computation | Reference Data From Materials Project: {formula:AlH18(BrO6)3,spaceGroup:P-1,id:mp-695979} |
| RD_759692451600_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO12,spaceGroup:I-43m,id:mp-8876} |
| RD_759739807058_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-867577} |
| RD_760060010075_000 | computation | Reference Data From Materials Project: {formula:KAlGeO4,spaceGroup:P6_3,id:mp-651024} |
| RD_760170198542_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_760359711182_000 | computation | Reference Data From Materials Project: {formula:LiMgAl3(SeO4)6,spaceGroup:P1,id:mp-532676} |
| RD_760854701265_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_121,id:mp-5331} |
| RD_760909068061_000 | computation | Reference Data From Materials Project: {formula:NaAlAs2O7,spaceGroup:P2_1/c,id:mp-560921} |
| RD_760943828700_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3Si4,spaceGroup:Cmcm,id:mp-29111} |
| RD_760944047135_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_762350674372_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P1,id:mp-685291} |
| RD_762619698452_000 | computation | Reference Data From Materials Project: {formula:Pm2LiAl,spaceGroup:Fm-3m,id:mp-861948} |
| RD_762846442274_000 | computation | Reference Data From Materials Project: {formula:CeAlSi2,spaceGroup:P-3m1,id:mp-9400} |
| RD_763012737224_000 | computation | Reference Data From Materials Project: {formula:AlCuPd2,spaceGroup:Fm-3m,id:mp-866296} |
| RD_763119510853_000 | computation | Reference Data From Materials Project: {formula:Sm4Al23Ni6,spaceGroup:C2/m,id:mp-581770} |
| RD_763202873893_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-41734} |
| RD_763469677809_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_763886310291_000 | computation | Reference Data From Materials Project: {formula:EuAl4,spaceGroup:I4/mmm,id:mp-582799} |
| RD_764151003690_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_764332130476_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pbn2_1,id:mp-770357} |
| RD_764977522654_000 | computation | Reference Data From Materials Project: {formula:Li5AlO4,spaceGroup:Pnmm,id:mp-7535} |
| RD_765286546357_000 | computation | Reference Data From Materials Project: {formula:Ho(AlCl4)3,spaceGroup:P3_112,id:mp-29796} |
| RD_765292384191_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:Pn2_1a,id:mp-11794} |
| RD_765726021143_000 | computation | Reference Data From Materials Project: {formula:ThAl3,spaceGroup:P6_3/mmc,id:mp-1306} |
| RD_765771807516_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_766223589591_000 | computation | Reference Data From Materials Project: {formula:AlH3,spaceGroup:Pnmn,id:mp-570130} |
| RD_766223624432_000 | computation | Reference Data From Materials Project: {formula:Al9Ir2,spaceGroup:P2_1/c,id:mp-12003} |
| RD_766629265604_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_766727829320_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_766831968529_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Ccmm,id:mp-559871} |
| RD_766993305951_000 | computation | Reference Data From Materials Project: {formula:Na3AlH6,spaceGroup:Pbcm,id:mp-568950} |
| RD_767052947131_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_767060019472_000 | computation | Reference Data From Materials Project: {formula:EuAl9Co2,spaceGroup:P6/mmm,id:mp-21407} |
| RD_767409438116_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_767515728091_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_767721267269_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_768130816256_000 | computation | Reference Data From Materials Project: {formula:Ho2AlSi2,spaceGroup:Immm,id:mp-10528} |
| RD_768155496612_000 | computation | Reference Data From Materials Project: {formula:LiNd2Al,spaceGroup:Fm-3m,id:mp-866017} |
| RD_768591010889_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P-3m1,id:mp-7645} |
| RD_768654520071_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-559901} |
| RD_768764762477_000 | computation | Reference Data From Materials Project: {formula:Al2CrCl8,spaceGroup:Pc2_1b,id:mp-607399} |
| RD_769068034296_000 | computation | Reference Data From Materials Project: {formula:CaAlSiH,spaceGroup:P3m1,id:mp-568177} |
| RD_769356349716_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_769439579666_000 | computation | Reference Data From Materials Project: {formula:AlTlO2,spaceGroup:Fd-3m,id:mp-14105} |
| RD_769522323052_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_769602091838_000 | computation | Reference Data From Materials Project: {formula:U2AlCo3,spaceGroup:P6_3/mmc,id:mp-30176} |
| RD_769659527446_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2As2O7,spaceGroup:Imm2,id:mp-554206} |
| RD_769791394265_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_770150759706_000 | computation | Reference Data From Materials Project: {formula:Rb14Na3Al17Si31O96,spaceGroup:P1,id:mp-721330} |
| RD_771455292704_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_771822764589_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P4/mbm,id:mp-555026} |
| RD_772021923997_000 | computation | Reference Data From Materials Project: {formula:NaLi2Al3(SiO4)3,spaceGroup:P4mm,id:mp-693857} |
| RD_772022355858_000 | computation | Reference Data From Materials Project: {formula:Mg2Al2Se5,spaceGroup:P-3m1,id:mp-29624} |
| RD_772238410423_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_772362133517_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSi)2,spaceGroup:P-3m1,id:mp-7704} |
| RD_772443673148_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi2,spaceGroup:Fm-3m,id:mp-3944} |
| RD_772606699915_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6CO27,spaceGroup:R3,id:mp-39823} |
| RD_772702697635_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_772742525138_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4SO12,spaceGroup:I-43m,id:mp-9203} |
| RD_772744543556_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:Pm-3m,id:mp-10903} |
| RD_773359207155_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_773549399587_000 | computation | AlLi in AFLOW crystal prototype A4B9_mC26_12_2i_a4i. 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_773678242259_000 | computation | AlLi in AFLOW crystal prototype A2B3_hR5_166_c_ac. 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_773766877956_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-555462} |
| RD_773991184449_000 | computation | Reference Data From Materials Project: {formula:Sc2AlOs,spaceGroup:Fm-3m,id:mp-862486} |
| RD_774163912915_000 | computation | Surface energy for the {100} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_774259111937_000 | computation | Reference Data From Materials Project: {formula:HoAlNi,spaceGroup:P-62m,id:mp-2909} |
| RD_775212399516_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_775679671036_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_776173376357_000 | computation | Reference Data From Materials Project: {formula:CaAlF5,spaceGroup:P2_1/c,id:mp-16795} |
| RD_776263210812_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_777335686724_000 | computation | Reference Data From Materials Project: {formula:LaAl,spaceGroup:Cmcm,id:mp-12684} |
| RD_777364058384_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_777495281166_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_777524947687_000 | computation | Reference Data From Materials Project: {formula:LiAlH16(CN)4,spaceGroup:I4_1,id:mp-698470} |
| RD_777627189252_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_778441038254_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_778863740824_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_779385338239_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_779595463032_000 | computation | Reference Data From Materials Project: {formula:Na5AlP2(O4F)2,spaceGroup:P-3,id:mp-555488} |
| RD_780110771740_000 | computation | Reference Data From Materials Project: {formula:AlP(H2O3)2,spaceGroup:P2_1/c,id:mp-24398} |
| RD_780235364252_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_780513330602_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_780547248517_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P-62c,id:mp-558491} |
| RD_780650278034_000 | computation | Reference Data From Materials Project: {formula:TaTi9Al3Zn23O48,spaceGroup:P1,id:mp-695545} |
| RD_780698335252_000 | computation | Reference Data From Materials Project: {formula:CeAl3Pd2,spaceGroup:P6/mmm,id:mp-4785} |
| RD_781137681179_000 | computation | Reference Data From Materials Project: {formula:Al2Ge(HO3)2,spaceGroup:C2/c,id:mp-643346} |
| RD_781326031110_000 | computation | Reference Data From Materials Project: {formula:CsAlBP2HO9,spaceGroup:P2_1/c,id:mp-542129} |
| RD_781710146911_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:P2_1cn,id:mp-24603} |
| RD_781964842621_000 | computation | Reference Data From Materials Project: {formula:AlTlF4,spaceGroup:C2/c,id:mp-3751} |
| RD_782047672200_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_782115697072_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_782194797767_000 | computation | Reference Data From Materials Project: {formula:Tm2AlSi2,spaceGroup:Immm,id:mp-10530} |
| RD_782915076821_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSe2)2,spaceGroup:Cccm,id:mp-36988} |
| RD_783113944312_000 | computation | Reference Data From Materials Project: {formula:YAl2Co,spaceGroup:Cmcm,id:mp-16493} |
| RD_783310567753_000 | computation | Reference Data From Materials Project: {formula:CsAl(MoO4)2,spaceGroup:P-3m1,id:mp-542116} |
| RD_783553263405_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-752826} |
| RD_783771804416_000 | computation | Reference Data From Materials Project: {formula:KAlCl4,spaceGroup:P2_1,id:mp-27755} |
| RD_783833121861_000 | computation | Reference Data From Materials Project: {formula:AlSeCl7,spaceGroup:P1,id:mp-649130} |
| RD_784295552129_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626094} |
| RD_784502001875_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_784830252618_000 | computation | Reference Data From Materials Project: {formula:HfAl3,spaceGroup:I4/mmm,id:mp-2614} |
| RD_785191530732_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_785568966974_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_786629707751_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:F-43m,id:mp-37990} |
| RD_787237941915_000 | computation | Reference Data From Materials Project: {formula:K2TiAl(PO4)3,spaceGroup:P2_13,id:mp-677733} |
| RD_787361681943_000 | computation | Reference Data From Materials Project: {formula:Al2HgS4,spaceGroup:I-4,id:mp-7906} |
| RD_787418136830_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_787490095436_000 | computation | Reference Data From Materials Project: {formula:CeAl2,spaceGroup:Fd-3m,id:mp-2088} |
| RD_787600843091_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |
| RD_787601282376_000 | computation | Reference Data From Materials Project: {formula:K2Na5Al7Si5O24,spaceGroup:P1,id:mp-697305} |
| RD_787660252223_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-532405} |
| RD_788124196282_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_788986131851_000 | computation | Reference Data From Materials Project: {formula:Zr6Al7Cu16H9,spaceGroup:Fm-3m,id:mp-505576} |
| RD_789025606397_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Cmcm,id:mp-642363} |
| RD_789899350803_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-17313} |
| RD_789980068542_000 | computation | Reference Data From Materials Project: {formula:AlPt2,spaceGroup:Pmcm,id:mp-16960} |
| RD_790017641086_000 | computation | AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_790070012290_000 | computation | Reference Data From Materials Project: {formula:K3AlTe3,spaceGroup:P2_1/c,id:mp-18378} |
| RD_790233967072_000 | computation | Reference Data From Materials Project: {formula:Yb3Al5O12,spaceGroup:Ia-3d,id:mp-3800} |
| RD_790288709105_000 | computation | Reference Data From Materials Project: {formula:Al6Fe,spaceGroup:Cmcm,id:mp-570001} |
| RD_790305169317_000 | computation | Reference Data From Materials Project: {formula:Mg11AlFeSi11O36,spaceGroup:P1,id:mp-743592} |
| RD_790401912781_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_790727440026_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_790825161674_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_792336476809_000 | computation | Reference Data From Materials Project: {formula:SrAl4O7,spaceGroup:C2/c,id:mp-3788} |
| RD_793276321458_000 | computation | Reference Data From Materials Project: {formula:Ba21Al40,spaceGroup:P31m,id:mp-567701} |
| RD_793341727813_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_793757883184_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:R3m,id:mp-705592} |
| RD_793798853143_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:P6_3/mmc,id:mp-1389} |
| RD_794463662895_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_794469000046_000 | computation | Reference Data From Materials Project: {formula:Pr(AlZn)2,spaceGroup:I4/mmm,id:mp-11846} |
| RD_794566079238_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Ccm2_1,id:mp-625056} |
| RD_795080779658_000 | computation | Reference Data From Materials Project: {formula:MgAlRh2,spaceGroup:Fm-3m,id:mp-865155} |
| RD_795440891218_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_1,id:mp-667374} |
| RD_795452860634_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P3m1,id:mp-684676} |
| RD_796992911927_000 | computation | AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh. 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_796993821390_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiO,spaceGroup:Fd-3m,id:mp-628842} |
| RD_797025050016_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_797078116528_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_797298320892_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_797356648631_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_797560525325_000 | computation | AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b (Orthorhombic Co4Al13). 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_798121055276_000 | computation | Reference Data From Materials Project: {formula:NaAl(SiO3)2,spaceGroup:C2/c,id:mp-6124} |
| RD_798387138615_000 | computation | Reference Data From Materials Project: {formula:Tm2Al3Si2,spaceGroup:C2/m,id:mp-12005} |
| RD_798982866895_000 | computation | Reference Data From Materials Project: {formula:Al45Cr7,spaceGroup:C2/m,id:mp-31019} |
| RD_799181199070_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:R3m,id:mp-705576} |
| RD_799220277003_000 | computation | Reference Data From Materials Project: {formula:Tm(Al2Cu)4,spaceGroup:I4/mmm,id:mp-865864} |
| RD_799288907438_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3IO12,spaceGroup:P-43n,id:mp-23655} |
| RD_799370099374_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_799599013734_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_799726207700_000 | computation | Reference Data From Materials Project: {formula:DyAl2Ni,spaceGroup:Cmcm,id:mp-569385} |
| RD_800167679705_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14048} |
| RD_800272949813_000 | computation | Reference Data From Materials Project: {formula:Al3P2H14(O5F)3,spaceGroup:P-1,id:mp-698160} |
| RD_801190437151_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlGe)2,spaceGroup:Immm,id:mp-10669} |
| RD_801243425602_000 | computation | Reference Data From Materials Project: {formula:AlWO4,spaceGroup:C2/m,id:mp-19413} |
| RD_801251144981_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2SiO7,spaceGroup:P-42_1m,id:mp-559691} |
| RD_802028344952_000 | computation | Reference Data From Materials Project: {formula:Dy(AlSi)2,spaceGroup:P-3m1,id:mp-7121} |
| RD_802289139653_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625152} |
| RD_802378622369_000 | computation | Reference Data From Materials Project: {formula:Sr4Al14O25,spaceGroup:Pcmm,id:mp-5512} |
| RD_802524836806_000 | computation | Reference Data From Materials Project: {formula:Mg17Al11Pd,spaceGroup:Cm,id:mp-865352} |
| RD_803015694713_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23648} |
| RD_803233229007_000 | computation | Reference Data From Materials Project: {formula:AlCuPt2,spaceGroup:P4/mmm,id:mp-12550} |
| RD_803341128950_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_803832545502_000 | computation | Reference Data From Materials Project: {formula:Al2HgTe4,spaceGroup:I-4,id:mp-7910} |
| RD_803892280709_000 | computation | Reference Data From Materials Project: {formula:LiAlFeO4,spaceGroup:Pnma,id:mp-770714} |
| RD_803938065622_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_122,id:mp-36775} |
| RD_803973949597_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al2Si3)2,spaceGroup:P-3m1,id:mp-29113} |
| RD_804140456740_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_804468919252_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-680374} |
| RD_804591104493_000 | computation | Reference Data From Materials Project: {formula:Na2Li2Al3Si3ClO12,spaceGroup:P-4,id:mp-43030} |
| RD_804623890383_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pmn2_1,id:mp-778565} |
| RD_805260648574_000 | computation | AlPd in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). 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_805696256474_000 | computation | Reference Data From Materials Project: {formula:SrAlGa,spaceGroup:F-43m,id:mp-961672} |
| RD_806069320381_000 | computation | Reference Data From Materials Project: {formula:KNa2AlH6,spaceGroup:P2_1,id:mp-600151} |
| RD_806196896250_000 | computation | Reference Data From Materials Project: {formula:ZrAl2,spaceGroup:P6_3/mmc,id:mp-2772} |
| RD_806271338155_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_806416525771_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_806524273688_000 | computation | Reference Data From Materials Project: {formula:TiAlNi2,spaceGroup:Fm-3m,id:mp-7187} |
| RD_807146329925_000 | computation | Reference Data From Materials Project: {formula:LiSmAlF6,spaceGroup:P6_322,id:mp-8315} |
| RD_807337998726_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_807850713553_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_808041857634_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:Pm-3m,id:mp-570409} |
| RD_808348449298_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-853274} |
| RD_808376733553_000 | computation | Reference Data From Materials Project: {formula:TmAl,spaceGroup:Pmca,id:mp-16721} |
| RD_809027031287_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P6_3/mmc,id:mp-21393} |
| RD_809054244421_000 | computation | AlCu 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_809258966263_000 | computation | Reference Data From Materials Project: {formula:BaAlH5,spaceGroup:Pna2_1,id:mp-644097} |
| RD_810101802143_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_810426278824_000 | computation | Reference Data From Materials Project: {formula:K2Al11Si13(Ag3O16)3,spaceGroup:P1,id:mp-695452} |
| RD_810715359600_000 | computation | Reference Data From Materials Project: {formula:Nd2Al,spaceGroup:Fd-3m,id:mp-568171} |
| RD_810751888869_000 | computation | Reference Data From Materials Project: {formula:Sm(AlZn)2,spaceGroup:I4/mmm,id:mp-569657} |
| RD_811394988841_000 | computation | AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f. 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_811482739790_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625762} |
| RD_811494947530_000 | computation | Reference Data From Materials Project: {formula:LiEr2Al,spaceGroup:Fm-3m,id:mp-862493} |
| RD_811597556054_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_811627912787_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_812071774028_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-42160} |
| RD_812267001353_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_812515482687_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I2cm,id:mp-557842} |
| RD_812798180545_000 | computation | Reference Data From Materials Project: {formula:ScAlRh2,spaceGroup:Fm-3m,id:mp-867922} |
| RD_813050733740_000 | computation | AlPt in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). 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_813219925065_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_813656101141_000 | computation | Reference Data From Materials Project: {formula:Al2RuPt,spaceGroup:Fm-3m,id:mp-867125} |
| RD_813799506936_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23145} |
| RD_813939005452_000 | computation | Reference Data From Materials Project: {formula:BaAl2(SiO4)2,spaceGroup:C2/c,id:mp-17979} |
| RD_813979236778_000 | computation | Reference Data From Materials Project: {formula:Mg3(Al9Cr)2,spaceGroup:Fd-3m,id:mp-3778} |
| RD_813993464113_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_814179311422_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_814292609672_000 | computation | Reference Data From Materials Project: {formula:KAlP2O7,spaceGroup:P2_1/c,id:mp-17031} |
| RD_815020680120_000 | computation | AlPd in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). 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_815102461999_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_815171502192_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_815338088722_000 | computation | Reference Data From Materials Project: {formula:MnAl2P2(HO)18,spaceGroup:P-1,id:mp-763725} |
| RD_815762667323_000 | computation | Reference Data From Materials Project: {formula:Al2Cu,spaceGroup:I4/mcm,id:mp-998} |
| RD_815795001975_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_815797665528_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_815895433014_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_816159253310_000 | computation | Reference Data From Materials Project: {formula:Mg3(TiAl9)2,spaceGroup:Fd-3m,id:mp-684031} |
| RD_816373459917_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_816405567484_000 | computation | Reference Data From Materials Project: {formula:La3Al,spaceGroup:Pm-3m,id:mp-10889} |
| RD_816506307572_000 | computation | Reference Data From Materials Project: {formula:YAl6Si30(N15O)3,spaceGroup:P1,id:mp-677140} |
| RD_816595724841_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_817174943676_000 | computation | Reference Data From Materials Project: {formula:Ba(AlTe2)2,spaceGroup:P4/nbm,id:mp-28505} |
| RD_817311600980_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_817498113906_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Pm-3m,id:mp-10879} |
| RD_817627696519_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-14399} |
| RD_817633379295_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_817670181646_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). 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_817707715742_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO4,spaceGroup:Pnma,id:mp-770386} |
| RD_818284207483_000 | computation | Reference Data From Materials Project: {formula:NaSr2AlP3,spaceGroup:C2/m,id:mp-620652} |
| RD_818499787214_000 | computation | Reference Data From Materials Project: {formula:La3AlCrS7,spaceGroup:P6_3,id:mp-861904} |
| RD_818843659215_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_819128686600_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-560151} |
| RD_819138607937_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_819360737789_000 | computation | Reference Data From Materials Project: {formula:Mg2Al5Cu6,spaceGroup:Pm3,id:mp-30178} |
| RD_819385687864_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Fd-3m,id:mp-2908} |
| RD_819394301345_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
| RD_819838955435_000 | computation | AlFe in AFLOW crystal prototype AB2_cF24_227_a_d (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_819950783096_000 | computation | Reference Data From Materials Project: {formula:SrAlH5,spaceGroup:P2_12_12_1,id:mp-568450} |
| RD_820056041991_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-694863} |
| RD_820398902112_000 | computation | Reference Data From Materials Project: {formula:Sc2AlOs,spaceGroup:Fm-3m,id:mp-862486} |
| RD_820518349537_000 | computation | Reference Data From Materials Project: {formula:Al13(CrSi)4,spaceGroup:F-43m,id:mp-505572} |
| RD_820536977674_000 | computation | Reference Data From Materials Project: {formula:Al2IrRh,spaceGroup:Fm-3m,id:mp-862694} |
| RD_821271369182_000 | computation | AlSm 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_821394267875_000 | computation | Reference Data From Materials Project: {formula:Al2BiS4,spaceGroup:P4/nnc,id:mp-557737} |
| RD_822052859990_000 | computation | Reference Data From Materials Project: {formula:Dy2MgAl,spaceGroup:Fm-3m,id:mp-865006} |
| RD_822283073991_000 | computation | AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_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_822394577971_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_822634547418_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2,id:mp-557915} |
| RD_822815115196_000 | computation | Reference Data From Materials Project: {formula:PmAlAg2,spaceGroup:Fm-3m,id:mp-862837} |
| RD_822906806123_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_823734566523_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:Pm-3m,id:mp-8218} |
| RD_823768166475_000 | computation | Reference Data From Materials Project: {formula:Pr3AlN,spaceGroup:Pm-3m,id:mp-20684} |
| RD_824421622134_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_825082489443_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:P3m1,id:mp-34728} |
| RD_825403883298_000 | computation | Reference Data From Materials Project: {formula:NaAl3NiCl12,spaceGroup:P2_1/c,id:mp-568785} |
| RD_825530438594_000 | computation | Reference Data From Materials Project: {formula:Sc11(AlGe4)2,spaceGroup:I4/mmm,id:mp-21931} |
| RD_825745720318_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4TeO12,spaceGroup:I-43m,id:mp-9535} |
| RD_826008472322_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
| RD_826456215951_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_826514151039_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-540861} |
| RD_827579846281_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_827592278536_000 | computation | Reference Data From Materials Project: {formula:Gd6Ta4Al43,spaceGroup:P6_3/mcm,id:mp-680956} |
| RD_827659945098_000 | computation | Reference Data From Materials Project: {formula:EuAl2,spaceGroup:Fd-3m,id:mp-20111} |
| RD_827915605710_000 | computation | Reference Data From Materials Project: {formula:Er3(AlNi3)2,spaceGroup:Im-3m,id:mp-17141} |
| RD_828059058611_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_828332359010_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_828361429321_000 | computation | Reference Data From Materials Project: {formula:TmAl4Ni,spaceGroup:Ccmm,id:mp-16518} |
| RD_828399535989_000 | computation | Reference Data From Materials Project: {formula:Ce(MnAl2)4,spaceGroup:I4/mmm,id:mp-16487} |
| RD_828424283741_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H14Cl(O17F2)2,spaceGroup:P1,id:mp-534982} |
| RD_828925004815_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO12,spaceGroup:I-43m,id:mp-8877} |
| RD_829276448940_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:I4/mcm,id:mp-14866} |
| RD_829323315941_000 | computation | Reference Data From Materials Project: {formula:PuAl4,spaceGroup:Imma,id:mp-542776} |
| RD_829764630613_000 | computation | Reference Data From Materials Project: {formula:Ca16MgAl14Si9O56,spaceGroup:P1,id:mp-686347} |
| RD_830055924128_000 | computation | Reference Data From Materials Project: {formula:Al6Ru,spaceGroup:Cmcm,id:mp-16529} |
| RD_830394017338_000 | computation | Reference Data From Materials Project: {formula:Be3Al2(SiO3)6,spaceGroup:P6/mcc,id:mp-6030} |
| RD_830644881574_000 | computation | Reference Data From Materials Project: {formula:Al22Mo5,spaceGroup:F2dd,id:mp-568153} |
| RD_830960511093_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_831527397448_000 | computation | Reference Data From Materials Project: {formula:MgAlBO4,spaceGroup:Pcmn,id:mp-8376} |
| RD_831759824353_000 | computation | Reference Data From Materials Project: {formula:Al2PdCl8,spaceGroup:P2_1/c,id:mp-27452} |
| RD_832053563114_000 | computation | Reference Data From Materials Project: {formula:K2NaAlF6,spaceGroup:Fm-3m,id:mp-6586} |
| RD_832710267890_000 | computation | Reference Data From Materials Project: {formula:Al3Ni5,spaceGroup:Cmmm,id:mp-16514} |
| RD_832747269751_000 | computation | Reference Data From Materials Project: {formula:KMg8Al17Si19O72,spaceGroup:P1,id:mp-720328} |
| RD_832951375164_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:Pm-3m,id:mp-570409} |
| RD_833002189171_000 | computation | Reference Data From Materials Project: {formula:PrAlGe,spaceGroup:I4_1md,id:mp-10450} |
| RD_833071208649_000 | computation | Reference Data From Materials Project: {formula:NaAlPO4F,spaceGroup:C2/c,id:mp-8678} |
| RD_833149721675_000 | computation | Reference Data From Materials Project: {formula:AlHg2SbCl4,spaceGroup:Pc2_1n,id:mp-570828} |
| RD_833152740329_000 | computation | Al in AFLOW crystal prototype A_cI2_229_a (Body-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_833320635880_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Br12,spaceGroup:R-3c,id:mp-645282} |
| RD_833486063625_000 | computation | Reference Data From Materials Project: {formula:Y2AlZn,spaceGroup:Fm-3m,id:mp-865560} |
| RD_833533491914_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_833545386308_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Co)2,spaceGroup:Fd-3m,id:mp-16966} |
| RD_833665699917_000 | computation | Reference Data From Materials Project: {formula:Al13Ru4,spaceGroup:C2/m,id:mp-17880} |
| RD_834640040287_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_834789421992_000 | computation | Reference Data From Materials Project: {formula:Y2(Al3Co)3,spaceGroup:Cmcm,id:mp-11486} |
| RD_835011187141_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_835279038479_000 | computation | Reference Data From Materials Project: {formula:U2Al20Fe,spaceGroup:I-42m,id:mp-604254} |
| RD_837059429668_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23145} |
| RD_837557097533_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684713} |
| RD_837604421531_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Cmcm,id:mp-699257} |
| RD_838115295955_000 | computation | Reference Data From Materials Project: {formula:Li9Mn2AlO8,spaceGroup:Pnma,id:mp-770680} |
| RD_838518973438_000 | computation | Reference Data From Materials Project: {formula:UAlNi4,spaceGroup:F-43m,id:mp-16519} |
| RD_838566926947_000 | computation | Reference Data From Materials Project: {formula:AlTl2F5,spaceGroup:Ccmm,id:mp-504676} |
| RD_838596842453_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:R-3,id:mp-557604} |
| RD_838662678699_000 | computation | Reference Data From Materials Project: {formula:Al2(SO4)3,spaceGroup:R-3,id:mp-4417} |
| RD_839059576278_000 | computation | AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh. 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_839060148430_000 | computation | Reference Data From Materials Project: {formula:AlSbI6,spaceGroup:C2/m,id:mp-28118} |
| RD_839456060580_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/c,id:mp-2963} |
| RD_840289308570_000 | computation | AlV 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_840359533951_000 | computation | Reference Data From Materials Project: {formula:KAlSb4,spaceGroup:Pmnb,id:mp-29373} |
| RD_840885443674_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlSi)2,spaceGroup:Immm,id:mp-9577} |
| RD_841244411221_000 | computation | Reference Data From Materials Project: {formula:Mg3Al8FeSi6,spaceGroup:P-62m,id:mp-571315} |
| RD_841365861309_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_842558131012_000 | computation | Reference Data From Materials Project: {formula:LiDy2Al,spaceGroup:Fm-3m,id:mp-861913} |
| RD_842860991868_000 | computation | Reference Data From Materials Project: {formula:Cs6K3AlSb4,spaceGroup:P6_3/mmc,id:mp-17120} |
| RD_843061857526_000 | computation | Reference Data From Materials Project: {formula:Al3(PO4)4,spaceGroup:P-3c1,id:mp-608080} |
| RD_843086898905_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_843090961885_000 | computation | Reference Data From Materials Project: {formula:Na17Al5O16,spaceGroup:Cm,id:mp-559916} |
| RD_843610323479_000 | computation | Reference Data From Materials Project: {formula:U(Al10V)2,spaceGroup:Fd-3m,id:mp-17188} |
| RD_843633784977_000 | computation | Reference Data From Materials Project: {formula:Al4W,spaceGroup:Cm,id:mp-30336} |
| RD_843735864157_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147} |
| RD_843830029827_000 | computation | Reference Data From Materials Project: {formula:ThAl3Ni2,spaceGroup:P6/mmm,id:mp-30182} |
| RD_843903069390_000 | computation | Reference Data From Materials Project: {formula:Na4Al4H10O13,spaceGroup:P-42_1m,id:mp-758693} |
| RD_843993205820_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3AlP4,spaceGroup:P6_3mc,id:mp-41095} |
| RD_844058867120_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Pb,spaceGroup:P-6m2,id:mp-568809} |
| RD_844929542502_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_845532844120_000 | computation | Reference Data From Materials Project: {formula:Lu(Al2Fe)4,spaceGroup:I4/mmm,id:mp-11037} |
| RD_845855708555_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_846267062735_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_846573066801_000 | computation | Reference Data From Materials Project: {formula:DyAl7Au3,spaceGroup:R-3c,id:mp-16623} |
| RD_846798409701_000 | computation | Reference Data From Materials Project: {formula:NdAl2,spaceGroup:Fd-3m,id:mp-400} |
| RD_846882519832_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_846946782824_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_847062314029_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ia3,id:mp-776475} |
| RD_847365412056_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_847423656637_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2me,id:mp-675254} |
| RD_847491485689_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:I4/mcm,id:mp-16724} |
| RD_847623565320_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:Pm-3m,id:mp-2413} |
| RD_847667777958_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(HO)12,spaceGroup:Ia-3d,id:mp-23882} |
| RD_847758858486_000 | computation | Reference Data From Materials Project: {formula:Ca10Ta3Ti4Al3(SiO5)10,spaceGroup:P-1,id:mp-534838} |
| RD_847930867020_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_848211028301_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P6/mmm,id:mp-722903} |
| RD_848283664458_000 | computation | Reference Data From Materials Project: {formula:AlH6N2Cl3,spaceGroup:Pnma,id:mp-740718} |
| RD_848514331420_000 | computation | Reference Data From Materials Project: {formula:Gd2AlGe2,spaceGroup:C2/c,id:mp-20816} |
| RD_848588519040_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:P-3m1,id:mp-25470} |
| RD_848713497807_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_849187502958_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_849189020104_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_849407614540_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_849541074467_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:Pa3,id:mp-15621} |
| RD_849651653215_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_850202185521_000 | computation | Reference Data From Materials Project: {formula:Yb2AlSi2,spaceGroup:P4/mbm,id:mp-10532} |
| RD_850543873663_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlSn)2,spaceGroup:Immm,id:mp-7377} |
| RD_850712832389_000 | computation | Reference Data From Materials Project: {formula:Ti7Al2O15,spaceGroup:C2/m,id:mp-15397} |
| RD_851624924291_000 | computation | Reference Data From Materials Project: {formula:YbAl3,spaceGroup:Pm-3m,id:mp-1259} |
| RD_851771851419_000 | computation | Reference Data From Materials Project: {formula:NdAl3,spaceGroup:P6_3/mmc,id:mp-16513} |
| RD_851959843632_000 | computation | Reference Data From Materials Project: {formula:LiAlCoO3,spaceGroup:P-1,id:mp-770090} |
| RD_852064924053_000 | computation | Reference Data From Materials Project: {formula:LiAlPd2,spaceGroup:Fm-3m,id:mp-867820} |
| RD_852207667113_000 | computation | Reference Data From Materials Project: {formula:Nd(AlBr4)3,spaceGroup:P3_121,id:mp-28757} |
| RD_852254211198_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2Sb2O7,spaceGroup:P-3m1,id:mp-556275} |
| RD_852616704501_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_852776210067_000 | computation | Reference Data From Materials Project: {formula:ZrAlPd2,spaceGroup:Fm-3m,id:mp-541047} |
| RD_852858791228_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_852907664323_000 | computation | Reference Data From Materials Project: {formula:NaCaAl3(SiO4)3,spaceGroup:P1,id:mp-677223} |
| RD_853123334195_000 | computation | Reference Data From Materials Project: {formula:ZrAl,spaceGroup:Ccmm,id:mp-11233} |
| RD_853519824990_000 | computation | Reference Data From Materials Project: {formula:Ca(AlCl4)2,spaceGroup:I4_1/acd,id:mp-570703} |
| RD_854154019397_000 | computation | Reference Data From Materials Project: {formula:Mg3Al9FeSi5,spaceGroup:P-62m,id:mp-7062} |
| RD_854294231966_000 | computation | Reference Data From Materials Project: {formula:YbLiAlF6,spaceGroup:P-31c,id:mp-10103} |
| RD_854648120981_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-625316} |
| RD_854718916746_000 | computation | Reference Data From Materials Project: {formula:ThAl,spaceGroup:Cmcm,id:mp-178} |
| RD_854887385081_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:I-4,id:mp-7849} |
| RD_855356444552_000 | computation | Reference Data From Materials Project: {formula:AlMoP2O9,spaceGroup:P4/ncc,id:mp-565804} |
| RD_855384371854_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_855535956782_000 | computation | AlFe 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_856017584163_000 | computation | Reference Data From Materials Project: {formula:LiAlNi2,spaceGroup:Fm-3m,id:mp-867812} |
| RD_856089217774_000 | computation | Reference Data From Materials Project: {formula:AlH18Ru(NF)6,spaceGroup:Pa3,id:mp-24135} |
| RD_856273235110_000 | computation | Reference Data From Materials Project: {formula:NaCa2Al4H8C4ClO20,spaceGroup:P4/nmm,id:mp-698491} |
| RD_856560964369_000 | computation | Reference Data From Materials Project: {formula:Al12Co4Cu,spaceGroup:C2/m,id:mp-17017} |
| RD_857149218232_000 | computation | Reference Data From Materials Project: {formula:Al6B5(O5F)3,spaceGroup:P6_3/m,id:mp-6738} |
| RD_857338587504_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-37836} |
| RD_857875993457_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_858200126211_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:Cc,id:mp-540549} |
| RD_858511332498_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-699325} |
| RD_858624414630_000 | computation | Reference Data From Materials Project: {formula:TiAlRu2,spaceGroup:Fm-3m,id:mp-866155} |
| RD_858690585958_000 | computation | Reference Data From Materials Project: {formula:Ca10(Al2Ge3)3,spaceGroup:R-3m,id:mp-570487} |
| RD_858818737910_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb35Al2O70,spaceGroup:P-3,id:mp-560765} |
| RD_859030722098_000 | computation | Reference Data From Materials Project: {formula:Tb(AlCl4)3,spaceGroup:P3_112,id:mp-29844} |
| RD_859113285215_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_859289097136_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/c,id:mp-32570} |
| RD_859789501048_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_860210879996_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pm-3m,id:mp-11843} |
| RD_860382090755_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:P6_3/mmc,id:mp-569744} |
| RD_860949574354_000 | computation | Reference Data From Materials Project: {formula:RbAl6H20N5F24,spaceGroup:P1,id:mp-677177} |
| RD_861248721887_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_861364371873_000 | computation | Reference Data From Materials Project: {formula:KLi2AlSi4(O5F)2,spaceGroup:P-1,id:mp-735824} |
| RD_861586834605_000 | computation | Reference Data From Materials Project: {formula:Cs2Al(NO3)5,spaceGroup:P3_121,id:mp-572149} |
| RD_861632857775_000 | computation | Reference Data From Materials Project: {formula:NaAlGe,spaceGroup:P4/nmm,id:mp-7400} |
| RD_861850834890_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_862168350642_000 | computation | Reference Data From Materials Project: {formula:SmAl2,spaceGroup:Fd-3m,id:mp-2358} |
| RD_862293715981_000 | computation | Reference Data From Materials Project: {formula:Ba21Al40,spaceGroup:P31m,id:mp-567701} |
| RD_862352449668_000 | computation | Reference Data From Materials Project: {formula:Cs3AlO3,spaceGroup:P2_1/c,id:mp-562441} |
| RD_862654977121_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:Pa3,id:mp-15621} |
| RD_862899146992_000 | computation | Reference Data From Materials Project: {formula:TmAl3,spaceGroup:Pm-3m,id:mp-768} |
| RD_862913149380_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_3,id:mp-5492} |
| RD_863587949255_000 | computation | Reference Data From Materials Project: {formula:RbAl3(P3O10)2,spaceGroup:C222_1,id:mp-555621} |
| RD_863606842339_000 | computation | Reference Data From Materials Project: {formula:Ce(Al4Fe)2,spaceGroup:Pmcb,id:mp-607077} |
| RD_863672163832_000 | computation | Reference Data From Materials Project: {formula:BeAlIr2,spaceGroup:Fm-3m,id:mp-865966} |
| RD_864109615281_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:R-3m,id:mp-5798} |
| RD_864209808160_000 | computation | Reference Data From Materials Project: {formula:Al2Cd(Si5O12)2,spaceGroup:P1,id:mp-686541} |
| RD_864395393950_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_865261320608_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2O6,spaceGroup:Pa3,id:mp-3393} |
| RD_865784861904_000 | computation | Reference Data From Materials Project: {formula:LaAlGe,spaceGroup:I4_1md,id:mp-11511} |
| RD_866512674949_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_867118104523_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_867203535325_000 | computation | Reference Data From Materials Project: {formula:Ho2Al,spaceGroup:Pmnb,id:mp-16502} |
| RD_867256459464_000 | computation | Reference Data From Materials Project: {formula:Ho3Al5O12,spaceGroup:Ia-3d,id:mp-14388} |
| RD_867642088606_000 | computation | Reference Data From Materials Project: {formula:Li9Al3P8O29,spaceGroup:P-3c1,id:mp-560209} |
| RD_867873562760_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_868085308395_000 | computation | Reference Data From Materials Project: {formula:Ce3MnAlS7,spaceGroup:P6_3,id:mp-866500} |
| RD_868207127650_000 | computation | Reference Data From Materials Project: {formula:Al(IO3)3,spaceGroup:P6_3,id:mp-555903} |
| RD_868242080783_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). 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_868496783525_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684935} |
| RD_868630419332_000 | computation | Reference Data From Materials Project: {formula:Al19CrO30,spaceGroup:P1,id:mp-761414} |
| RD_868673976241_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_868786184569_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_869099897871_000 | computation | Reference Data From Materials Project: {formula:AlFeO3,spaceGroup:Pna2_1,id:mp-25693} |
| RD_869467970991_000 | computation | Reference Data From Materials Project: {formula:SrAl2B2O7,spaceGroup:R32,id:mp-15939} |
| RD_870104828338_000 | computation | Reference Data From Materials Project: {formula:Nd3Al3Si3(NO6)2,spaceGroup:C2,id:mp-695170} |
| RD_870233145629_000 | computation | Reference Data From Materials Project: {formula:KAlH4,spaceGroup:Pmcn,id:mp-31097} |
| RD_870561423160_000 | computation | Reference Data From Materials Project: {formula:Y3Al2,spaceGroup:P4_2/mnm,id:mp-16723} |
| RD_870815904518_000 | computation | Reference Data From Materials Project: {formula:Al(FeO2)2,spaceGroup:Fd-3m,id:mp-541934} |
| RD_871224221097_000 | computation | Reference Data From Materials Project: {formula:Al2Re3B,spaceGroup:Fd-3m,id:mp-18503} |
| RD_871492023651_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_871586609118_000 | computation | Reference Data From Materials Project: {formula:MnAlNi2,spaceGroup:Fm-3m,id:mp-4922} |
| RD_871991640853_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_872009277409_000 | computation | Reference Data From Materials Project: {formula:Yb6Ba6Al13Si11N29O13,spaceGroup:P1,id:mp-720249} |
| RD_872770181486_000 | computation | Reference Data From Materials Project: {formula:AlFe2Si,spaceGroup:Fm-3m,id:mp-867878} |
| RD_873047068324_000 | computation | Reference Data From Materials Project: {formula:Al9Rh2,spaceGroup:P2_1/c,id:mp-1645} |
| RD_873460383684_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:R-3c,id:mp-3466} |
| RD_873555855846_000 | computation | Reference Data From Materials Project: {formula:GdAl2,spaceGroup:Fd-3m,id:mp-19923} |
| RD_873911885400_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_873992499731_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P31c,id:mp-740731} |
| RD_874002184839_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-626414} |
| RD_874064184712_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Pm-3m,id:mp-8039} |
| RD_874068145387_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6cc,id:mp-5859} |
| RD_874097670323_000 | computation | AlSm in AFLOW crystal prototype A4B_tI10_139_de_a. 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_874688536727_000 | computation | Reference Data From Materials Project: {formula:Al2FeIr,spaceGroup:Fm-3m,id:mp-866031} |
| RD_874739542178_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_874912490843_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pmn2_1,id:mp-769765} |
| RD_875200067086_000 | computation | Reference Data From Materials Project: {formula:Ba(AlGe)2,spaceGroup:I4/mmm,id:mp-31059} |
| RD_875625519211_000 | computation | Reference Data From Materials Project: {formula:PrAl3(BO3)4,spaceGroup:C2/c,id:mp-556804} |
| RD_875630801868_000 | computation | Reference Data From Materials Project: {formula:La4Al6O15,spaceGroup:C2,id:mp-771838} |
| RD_875749868433_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-632442} |
| RD_876236684723_000 | computation | Reference Data From Materials Project: {formula:AlVOs2,spaceGroup:Fm-3m,id:mp-862700} |
| RD_876485325322_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P6_3,id:mp-559390} |
| RD_876571714714_000 | computation | Reference Data From Materials Project: {formula:Al6H16C5(Cl2O)6,spaceGroup:P-1,id:mp-775365} |
| RD_876682520854_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_121,id:mp-5331} |
| RD_876826334448_000 | computation | Reference Data From Materials Project: {formula:Sr(AlH)2,spaceGroup:P-3m1,id:mp-644229} |
| RD_877349371117_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-531793} |
| RD_877360377321_000 | computation | Reference Data From Materials Project: {formula:NdAl4Co,spaceGroup:Pmcm,id:mp-12896} |
| RD_877613691862_000 | computation | Reference Data From Materials Project: {formula:SrGd2Al2O7,spaceGroup:I4/mmm,id:mp-545404} |
| RD_878002267624_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:P6_3/mcm,id:mp-2044} |
| RD_878148111964_000 | computation | AlMn 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_878469942194_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_878690402355_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_879115294817_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:P-1,id:mp-5065} |
| RD_879276032473_000 | computation | Reference Data From Materials Project: {formula:Er3Al3NiGe2,spaceGroup:P-62m,id:mp-12388} |
| RD_879799875367_000 | computation | Reference Data From Materials Project: {formula:K3AlP2,spaceGroup:P-1,id:mp-541684} |
| RD_880318944206_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_881190642111_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_881802889627_000 | computation | Reference Data From Materials Project: {formula:AlH15N5Cl3,spaceGroup:Pnma,id:mp-699469} |
| RD_881879428490_000 | computation | Reference Data From Materials Project: {formula:AlO,spaceGroup:Fm-3m,id:mp-8023} |
| RD_881928996575_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_882228185113_000 | computation | Reference Data From Materials Project: {formula:Ca(AlGa)2,spaceGroup:I4/mmm,id:mp-9690} |
| RD_882468197585_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_882754424282_000 | computation | Reference Data From Materials Project: {formula:Dy2Al6Si4Pt,spaceGroup:R-3m,id:mp-11630} |
| RD_882954063316_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_883396175418_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_884133985995_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_884501080860_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pbca,id:mp-683883} |
| RD_884858261492_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_884963759974_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_885126698301_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_885342686956_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_885407519535_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_3,id:mp-4202} |
| RD_886096138876_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:Fm-3m,id:mp-1330} |
| RD_887031389122_000 | computation | Reference Data From Materials Project: {formula:PmLi2Al,spaceGroup:Fm-3m,id:mp-862929} |
| RD_887297984918_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_887362353829_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_888315861849_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:I-43d,id:mp-14011} |
| RD_888331086538_000 | computation | AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_888773305020_000 | computation | Reference Data From Materials Project: {formula:Mg3Al8FeSi6,spaceGroup:P-62m,id:mp-571315} |
| RD_888789341831_000 | computation | Reference Data From Materials Project: {formula:Sm(AlCl4)2,spaceGroup:P2/c,id:mp-569569} |
| RD_888819671657_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_889625992851_000 | computation | Reference Data From Materials Project: {formula:ErAl3Ni2,spaceGroup:P6/mmm,id:mp-13490} |
| RD_889860710966_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:F2mm,id:mp-565925} |
| RD_890078328639_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P-31c,id:mp-6591} |
| RD_890166076834_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ni,spaceGroup:Fm-3m,id:mp-862318} |
| RD_890210606870_000 | computation | Reference Data From Materials Project: {formula:Dy2AlZn,spaceGroup:Fm-3m,id:mp-865159} |
| RD_890230328208_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-961645} |
| RD_891059842282_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_891139836513_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_891248494437_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_892566469332_000 | computation | Reference Data From Materials Project: {formula:AlVNi,spaceGroup:F-43m,id:mp-961650} |
| RD_893029457530_000 | computation | Reference Data From Materials Project: {formula:TaAlNi2,spaceGroup:Fm-3m,id:mp-5921} |
| RD_893241405141_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_893532321279_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_12_12_1,id:mp-4376} |
| RD_893995437921_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_894255095675_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_894412525646_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_894417048623_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P6_3/m,id:mp-10510} |
| RD_894559091825_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(HO)12,spaceGroup:Ia-3d,id:mp-24126} |
| RD_894791443011_000 | computation | Reference Data From Materials Project: {formula:Al2Ru,spaceGroup:Fddd,id:mp-10910} |
| RD_895029912982_000 | computation | Reference Data From Materials Project: {formula:NaCa3AlFe3(SiO3)8,spaceGroup:P2/c,id:mp-743726} |
| RD_895070950583_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_895316635648_000 | computation | Reference Data From Materials Project: {formula:Al12Si12Ag16S5O48,spaceGroup:P1,id:mp-677726} |
| RD_895559048126_000 | computation | Reference Data From Materials Project: {formula:Al2(MoO4)3,spaceGroup:Pbna,id:mp-19521} |
| RD_896077405548_000 | computation | Reference Data From Materials Project: {formula:Ce3AlCrS7,spaceGroup:P6_3,id:mp-866516} |
| RD_896721324523_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pbnm,id:mp-776167} |
| RD_896801057448_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_896985563997_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pbca,id:mp-626605} |
| RD_897213338562_000 | computation | Reference Data From Materials Project: {formula:Pr(AlBr4)3,spaceGroup:P3_121,id:mp-567874} |
| RD_897360189124_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_897876640284_000 | computation | Reference Data From Materials Project: {formula:Gd(AlGe)2,spaceGroup:P-3m1,id:mp-754689} |
| RD_898053866322_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:Pmnb,id:mp-5506} |
| RD_898281863737_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Imcm,id:mp-37614} |
| RD_898605626830_000 | computation | Reference Data From Materials Project: {formula:YAlAg2,spaceGroup:Fm-3m,id:mp-865504} |
| RD_899403577081_000 | computation | Reference Data From Materials Project: {formula:TaAlRu2,spaceGroup:Fm-3m,id:mp-862446} |
| RD_899422341128_000 | computation | Reference Data From Materials Project: {formula:BaAl4,spaceGroup:I4/mmm,id:mp-1903} |
| RD_899479623281_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_899842458954_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_899885721724_000 | computation | Reference Data From Materials Project: {formula:AlPdO3,spaceGroup:C2/c,id:mp-776116} |
| RD_899929740631_000 | computation | Reference Data From Materials Project: {formula:Ce2Al2Co15,spaceGroup:R-3m,id:mp-16484} |
| RD_900114826698_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Ti3Al(PO4)6,spaceGroup:P1,id:mp-769069} |
| RD_900335174243_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-531340} |
| RD_900653333820_000 | computation | Reference Data From Materials Project: {formula:Li2AlCr2SbO8,spaceGroup:P1,id:mp-775170} |
| RD_900708473743_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_900915314072_000 | computation | Reference Data From Materials Project: {formula:Na3Al2P2O8F3,spaceGroup:Pm,id:mp-676467} |
| RD_900996173321_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:Pm-3m,id:mp-2134} |
| RD_901204582783_000 | computation | Reference Data From Materials Project: {formula:Al2P3H17C4(NO6)2,spaceGroup:C2/c,id:mp-709723} |
| RD_901254211759_000 | computation | Reference Data From Materials Project: {formula:Al4(B2O5)3,spaceGroup:R3,id:mp-31408} |
| RD_901279185241_000 | computation | Reference Data From Materials Project: {formula:SrAl2(SiO4)2,spaceGroup:C2/c,id:mp-645842} |
| RD_901541958065_000 | computation | Reference Data From Materials Project: {formula:TaAlOs2,spaceGroup:Fm-3m,id:mp-862445} |
| RD_902095959663_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:P6_3/mmc,id:mp-2557} |
| RD_902117078358_000 | computation | Reference Data From Materials Project: {formula:CaAlPd,spaceGroup:Pmca,id:mp-571039} |
| RD_902178828141_000 | computation | AlPt 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_902939107770_000 | computation | Reference Data From Materials Project: {formula:Er3Al2,spaceGroup:P4_2/mnm,id:mp-31181} |
| RD_903488768739_000 | computation | Reference Data From Materials Project: {formula:Pr2AlCo2,spaceGroup:Immm,id:mp-11927} |
| RD_903511980012_000 | computation | Reference Data From Materials Project: {formula:TbAl2Ni,spaceGroup:Cmcm,id:mp-16516} |
| RD_903687662245_000 | computation | Reference Data From Materials Project: {formula:AlPS4,spaceGroup:P4_2/mmc,id:mp-555538} |
| RD_903715149440_000 | computation | Reference Data From Materials Project: {formula:AlB2,spaceGroup:P6/mmm,id:mp-944} |
| RD_903722097741_000 | computation | Reference Data From Materials Project: {formula:ZrAlCo2,spaceGroup:Fm-3m,id:mp-3909} |
| RD_903727550729_000 | computation | Reference Data From Materials Project: {formula:Al2CO,spaceGroup:Pbn2_1,id:mp-772624} |
| RD_904902778244_000 | computation | Reference Data From Materials Project: {formula:Ca6Al7O16,spaceGroup:I-43d,id:mp-721592} |
| RD_905041242701_000 | computation | Reference Data From Materials Project: {formula:YbAl2,spaceGroup:Fd-3m,id:mp-969} |
| RD_905439761911_000 | computation | Reference Data From Materials Project: {formula:Ca4Al3O10,spaceGroup:P-1,id:mp-675084} |
| RD_905449909083_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-771377} |
| RD_905688746366_000 | computation | Reference Data From Materials Project: {formula:BaAl2B2O7,spaceGroup:R32,id:mp-9844} |
| RD_905766995569_000 | computation | Reference Data From Materials Project: {formula:Ca(AlZn)2,spaceGroup:I4/mmm,id:mp-30175} |
| RD_905781524739_000 | computation | Reference Data From Materials Project: {formula:AlVO3,spaceGroup:Pbnm,id:mp-775792} |
| RD_905832818753_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:P-3m1,id:mp-25470} |
| RD_905886480334_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_906316194720_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-17313} |
| RD_906877004644_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_907029788821_000 | computation | Reference Data From Materials Project: {formula:Al2SnCl6O,spaceGroup:P2_1/c,id:mp-560633} |
| RD_907921625276_000 | computation | Reference Data From Materials Project: {formula:Ba7Al10,spaceGroup:R-3m,id:mp-570400} |
| RD_908754920093_000 | computation | Reference Data From Materials Project: {formula:AlO3,spaceGroup:R-3c,id:mp-35200} |
| RD_908769279106_000 | computation | Reference Data From Materials Project: {formula:MgAl10O16,spaceGroup:R3m,id:mp-757911} |
| RD_909202064629_000 | computation | Reference Data From Materials Project: {formula:Th(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4703} |
| RD_909357174828_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_909362653906_000 | computation | Reference Data From Materials Project: {formula:Ti4AlN3,spaceGroup:P6_3/mmc,id:mp-568934} |
| RD_909503280811_000 | computation | Reference Data From Materials Project: {formula:KAl(SiO3)2,spaceGroup:I4_1/a,id:mp-554433} |
| RD_909555955260_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_909642391283_000 | computation | Reference Data From Materials Project: {formula:PrAl4,spaceGroup:I4/mmm,id:mp-2336} |
| RD_909986822630_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_910073993187_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P2_1,id:mp-3094} |
| RD_910129815005_000 | computation | Reference Data From Materials Project: {formula:AlS2NCl6,spaceGroup:P2_1/m,id:mp-559940} |
| RD_910367504138_000 | computation | Reference Data From Materials Project: {formula:Tm2MgAl,spaceGroup:Fm-3m,id:mp-865356} |
| RD_910367580016_000 | computation | Reference Data From Materials Project: {formula:AlSiRu2,spaceGroup:Fm-3m,id:mp-862778} |
| RD_910532389364_000 | computation | Reference Data From Materials Project: {formula:Nd4AlSi5(NO)7,spaceGroup:P1,id:mp-686280} |
| RD_910821729339_000 | computation | AlSm in AFLOW crystal prototype A4B_tI10_139_de_a. 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_910975085391_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P321,id:mp-669367} |
| RD_911166237832_000 | computation | Reference Data From Materials Project: {formula:Li3AlFeO4,spaceGroup:I4_1/a,id:mp-772439} |
| RD_911225148083_000 | computation | Reference Data From Materials Project: {formula:Y2AlGe3,spaceGroup:Pmnb,id:mp-28997} |
| RD_911362802133_000 | computation | Reference Data From Materials Project: {formula:MgBeAl4O8,spaceGroup:P6_3mc,id:mp-554364} |
| RD_911482833596_000 | computation | Reference Data From Materials Project: {formula:Ho2MgAl,spaceGroup:Fm-3m,id:mp-867277} |
| RD_911503725353_000 | computation | Reference Data From Materials Project: {formula:Mg3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6073} |
| RD_911613626150_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pna2_1,id:mp-770733} |
| RD_912298295208_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_912748457016_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_913035407710_000 | computation | Reference Data From Materials Project: {formula:U2AlCu3,spaceGroup:P6_3/mmc,id:mp-7775} |
| RD_913315468736_000 | computation | AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh. 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_913865130150_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_913928778424_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_914805492239_000 | computation | Reference Data From Materials Project: {formula:NaAlB14,spaceGroup:Imcm,id:mp-34763} |
| RD_914883111005_000 | computation | Reference Data From Materials Project: {formula:AlPd2,spaceGroup:Pmnb,id:mp-2824} |
| RD_915172840249_000 | computation | Unstable stacking energy (gamma_us) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_915313431244_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:C2/m,id:mp-706597} |
| RD_915553937566_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P-62c,id:mp-558491} |
| RD_916074513109_000 | computation | Reference Data From Materials Project: {formula:Yb(AlCl4)2,spaceGroup:I4_1/acd,id:mp-570106} |
| RD_916082460717_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Pm-3m,id:mp-10902} |
| RD_916195337838_000 | computation | AlLi in AFLOW crystal prototype A4B9_mC26_12_2i_a4i. 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_916248623635_000 | computation | Reference Data From Materials Project: {formula:UAl2Cu,spaceGroup:Fm-3m,id:mp-19872} |
| RD_916428719045_000 | computation | Reference Data From Materials Project: {formula:Al2Si2O7,spaceGroup:C2/c,id:mp-755043} |
| RD_916524718692_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_916615680774_000 | computation | Reference Data From Materials Project: {formula:Ca3YAl3B4O15,spaceGroup:Pm,id:mp-694012} |
| RD_917075583777_000 | computation | Reference Data From Materials Project: {formula:Al4P3(HO5)3,spaceGroup:C2/c,id:mp-706709} |
| RD_917448901532_000 | computation | Reference Data From Materials Project: {formula:Sr5Al9,spaceGroup:R-3m,id:mp-1109} |
| RD_917617996569_000 | computation | Reference Data From Materials Project: {formula:Ba7Al64O103,spaceGroup:P-62m,id:mp-667379} |
| RD_918531093275_000 | computation | Reference Data From Materials Project: {formula:NaAlCl4,spaceGroup:P2_12_12_1,id:mp-23363} |
| RD_918895233381_000 | computation | Reference Data From Materials Project: {formula:AlBiSeCl4,spaceGroup:I-4,id:mp-637206} |
| RD_919687322313_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-530146} |
| RD_920238910510_000 | computation | AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_920722348955_000 | computation | Reference Data From Materials Project: {formula:AlB2Pb,spaceGroup:F-43m,id:mp-631514} |
| RD_921058677789_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_921183734463_000 | computation | Reference Data From Materials Project: {formula:LiAlAu2,spaceGroup:Fm-3m,id:mp-862717} |
| RD_921823588047_000 | computation | Reference Data From Materials Project: {formula:NdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21618} |
| RD_921827155701_000 | computation | Reference Data From Materials Project: {formula:Al3(Co10B3)2,spaceGroup:Fm-3m,id:mp-505537} |
| RD_921871731564_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:P22_12_1,id:mp-566398} |
| RD_921897076412_000 | computation | Reference Data From Materials Project: {formula:Ca5TaTi3Al(SiO5)5,spaceGroup:P-1,id:mp-720394} |
| RD_922263914239_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:Pcan,id:mp-680193} |
| RD_923084587746_000 | computation | Reference Data From Materials Project: {formula:PrAl3Ni2,spaceGroup:P6/mmm,id:mp-30181} |
| RD_923216971009_000 | computation | Reference Data From Materials Project: {formula:LaAl22O34,spaceGroup:P-1,id:mp-532198} |
| RD_923225942394_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_923271392894_000 | computation | Reference Data From Materials Project: {formula:Al5W,spaceGroup:P6_322,id:mp-30337} |
| RD_923689699251_000 | computation | Reference Data From Materials Project: {formula:UAl2Pd5,spaceGroup:I4/mmm,id:mp-569698} |
| RD_924150541958_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_924175332501_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_924208805151_000 | computation | Reference Data From Materials Project: {formula:Al3Te3I,spaceGroup:Pmnb,id:mp-28693} |
| RD_924260410713_000 | computation | Reference Data From Materials Project: {formula:Al12PbO19,spaceGroup:P6_3mc,id:mp-757333} |
| RD_924593071824_000 | computation | Reference Data From Materials Project: {formula:Na2Sr2Al2PO4F9,spaceGroup:P2_1/c,id:mp-558954} |
| RD_924796751534_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P2_1/c,id:mp-558169} |
| RD_925381458445_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P1,id:mp-635425} |
| RD_925624147396_000 | computation | Reference Data From Materials Project: {formula:Ce3(AlI)2,spaceGroup:C2/m,id:mp-636773} |
| RD_926171608738_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_926294462461_000 | computation | Reference Data From Materials Project: {formula:Eu2Al2O5,spaceGroup:P4/mmm,id:mp-861959} |
| RD_926467355969_000 | computation | Reference Data From Materials Project: {formula:CsAl(MoO4)2,spaceGroup:P-3m1,id:mp-542116} |
| RD_926879788687_000 | computation | Reference Data From Materials Project: {formula:NaAlO2,spaceGroup:P2_1nb,id:mp-9212} |
| RD_927078526460_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_927109670216_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:P4_12_12,id:mp-3427} |
| RD_927257875617_000 | computation | Reference Data From Materials Project: {formula:AlSi2HC6NCl3,spaceGroup:Pbca,id:mp-710380} |
| RD_927309484242_000 | computation | Reference Data From Materials Project: {formula:NdAl3Pd2,spaceGroup:P6/mmm,id:mp-12734} |
| RD_927319265132_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_928062743370_000 | computation | Reference Data From Materials Project: {formula:Gd(Al2Cr)4,spaceGroup:I4/mmm,id:mp-21195} |
| RD_928110581705_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_928627152652_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_122,id:mp-36775} |
| RD_928808697337_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P6_1,id:mp-2654} |
| RD_928809681145_000 | computation | Reference Data From Materials Project: {formula:AlZnIr2,spaceGroup:Fm-3m,id:mp-862705} |
| RD_928840265569_000 | computation | Reference Data From Materials Project: {formula:PaAlTc2,spaceGroup:Fm-3m,id:mp-865148} |
| RD_928859762875_000 | computation | Reference Data From Materials Project: {formula:Lu3Al5O12,spaceGroup:Ia-3d,id:mp-14132} |
| RD_930337244164_000 | computation | Reference Data From Materials Project: {formula:NaAlH24(SO10)2,spaceGroup:Pa3,id:mp-24046} |
| RD_931170560466_000 | computation | Reference Data From Materials Project: {formula:Al2P3H9(CO3)3,spaceGroup:P31c,id:mp-556858} |
| RD_931647983120_000 | computation | Reference Data From Materials Project: {formula:Y3AlNi8,spaceGroup:P6_3/mmc,id:mp-13096} |
| RD_931817427939_000 | computation | Reference Data From Materials Project: {formula:Al6Bi24Cl23,spaceGroup:P1,id:mp-686476} |
| RD_931944101623_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_932006128156_000 | computation | Reference Data From Materials Project: {formula:Al2FeCo,spaceGroup:Fm-3m,id:mp-862691} |
| RD_932199045627_000 | computation | Reference Data From Materials Project: {formula:Na7Al11Si13(AgO12)4,spaceGroup:P1,id:mp-686232} |
| RD_932256921295_000 | computation | Reference Data From Materials Project: {formula:Al2RuPd,spaceGroup:Fm-3m,id:mp-862715} |
| RD_932405685917_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_933080566557_000 | computation | Reference Data From Materials Project: {formula:Ca(Al3Te5)2,spaceGroup:P1,id:mp-676724} |
| RD_933420784795_000 | computation | Reference Data From Materials Project: {formula:Ca(MnAl2)4,spaceGroup:I4/mmm,id:mp-10878} |
| RD_933667535873_000 | computation | Reference Data From Materials Project: {formula:Ca3Al7Cu2,spaceGroup:R-3m,id:mp-10876} |
| RD_933730420882_000 | computation | Reference Data From Materials Project: {formula:Li9Al4,spaceGroup:C2/m,id:mp-568404} |
| RD_934381274534_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_934692172680_000 | computation | Reference Data From Materials Project: {formula:Ho3Al5O12,spaceGroup:Ia-3d,id:mp-14388} |
| RD_934883021872_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl2(PO4)3,spaceGroup:P2_1/c,id:mp-559610} |
| RD_935496705863_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-33335} |
| RD_935785893121_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_935923361581_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-34330} |
| RD_936448287738_000 | computation | Reference Data From Materials Project: {formula:Ca4Al51Cr7,spaceGroup:P-3m1,id:mp-30174} |
| RD_937044874531_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pa3,id:mp-12147} |
| RD_937145373150_000 | computation | Reference Data From Materials Project: {formula:Y3AlNi8,spaceGroup:P6_3/mmc,id:mp-13096} |
| RD_937540159126_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_937962031980_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_938074081370_000 | computation | Reference Data From Materials Project: {formula:BeAlRh2,spaceGroup:Fm-3m,id:mp-862287} |
| RD_938183622705_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGa)2,spaceGroup:I4/mmm,id:mp-20867} |
| RD_938936200968_000 | computation | Reference Data From Materials Project: {formula:Al3(Co10B3)2,spaceGroup:Fm-3m,id:mp-505537} |
| RD_939130272310_000 | computation | Reference Data From Materials Project: {formula:Li6AlFeO6,spaceGroup:P-31c,id:mp-779415} |
| RD_939259001741_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_939340548206_000 | computation | Reference Data From Materials Project: {formula:BaAl3P2(HO7)2,spaceGroup:C2/m,id:mp-696776} |
| RD_939444881914_000 | computation | Reference Data From Materials Project: {formula:Ba2Al4Si6H14O27,spaceGroup:P1,id:mp-691076} |
| RD_939585834907_000 | computation | Reference Data From Materials Project: {formula:Ti4AlN3,spaceGroup:P6_3/mmc,id:mp-568934} |
| RD_939594227911_000 | computation | AlPd 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_939645845802_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_939754275160_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:I4/mcm,id:mp-12773} |
| RD_939778372065_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_939805109645_000 | computation | Reference Data From Materials Project: {formula:Np3Al,spaceGroup:Pm-3m,id:mp-31434} |
| RD_939859301199_000 | computation | Reference Data From Materials Project: {formula:La(AlGe)2,spaceGroup:P-3m1,id:mp-10580} |
| RD_940380641052_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_940557173887_000 | computation | Reference Data From Materials Project: {formula:AlH12(NO5)3,spaceGroup:Ia3,id:mp-699485} |
| RD_940591127264_000 | computation | Reference Data From Materials Project: {formula:LaAl2Ag3,spaceGroup:P6/mmm,id:mp-16766} |
| RD_940831895397_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pm-3m,id:mp-5323} |
| RD_940950162918_000 | computation | Reference Data From Materials Project: {formula:AlPd5,spaceGroup:Pmcn,id:mp-605663} |
| RD_941012166609_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_941052472801_000 | computation | Reference Data From Materials Project: {formula:LaAl4,spaceGroup:I4/mmm,id:mp-21109} |
| RD_941132222410_000 | computation | Reference Data From Materials Project: {formula:K2Al4Fe5Si5(HO6)4,spaceGroup:P1,id:mp-705598} |
| RD_942073582537_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_942719854123_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:F-43m,id:mp-37990} |
| RD_942950630629_000 | computation | Reference Data From Materials Project: {formula:SrAl2SiN2O3,spaceGroup:P2_12_12_1,id:mp-554390} |
| RD_943134226334_000 | computation | Reference Data From Materials Project: {formula:Ca10Al6Si13N30,spaceGroup:P1,id:mp-695592} |
| RD_943962064825_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_943978216366_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-699325} |
| RD_944103560518_000 | computation | Reference Data From Materials Project: {formula:NaAlTe2,spaceGroup:I4/mcm,id:mp-10163} |
| RD_944137513835_000 | computation | Reference Data From Materials Project: {formula:LuAl4Ni,spaceGroup:Ccmm,id:mp-16509} |
| RD_944490182386_000 | computation | Reference Data From Materials Project: {formula:UAl3Ni2,spaceGroup:P6/mmm,id:mp-2903} |
| RD_944499312712_000 | computation | Reference Data From Materials Project: {formula:AlP2H5O9,spaceGroup:P2_1/c,id:mp-721876} |
| RD_944599628491_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_944746566412_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_944755978715_000 | computation | Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152} |
| RD_945101069875_000 | computation | Reference Data From Materials Project: {formula:TbAl2,spaceGroup:Fd-3m,id:mp-756} |
| RD_945512712257_000 | computation | Reference Data From Materials Project: {formula:AlCuAu2,spaceGroup:Fm-3m,id:mp-867306} |
| RD_945539261536_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_946340239029_000 | computation | Reference Data From Materials Project: {formula:LiAl2FeO6,spaceGroup:C2/m,id:mp-770071} |
| RD_946585612894_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_946625158012_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:P3m1,id:mp-34728} |
| RD_947291055045_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_947360178763_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_947386548923_000 | computation | Reference Data From Materials Project: {formula:Al2RuPd,spaceGroup:Fm-3m,id:mp-862715} |
| RD_947421652010_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_947520200296_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:Pm-3m,id:mp-10871} |
| RD_947784045725_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_948292829070_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Cm,id:mp-37621} |
| RD_948511149523_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-780421} |
| RD_948516488014_000 | computation | Reference Data From Materials Project: {formula:Mn3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-19553} |
| RD_948559970024_000 | computation | Reference Data From Materials Project: {formula:Al2Ge2O7,spaceGroup:C2/c,id:mp-9751} |
| RD_948984408716_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_949264915836_000 | computation | Reference Data From Materials Project: {formula:Na2LiTi3Al(PO4)6,spaceGroup:P1,id:mp-769073} |
| RD_949380542968_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:R-3c,id:mp-756214} |
| RD_949865896308_000 | computation | AlPd 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_950385716726_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_950581955772_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/c,id:mp-554185} |
| RD_950679428611_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). 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_950781958841_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P-1,id:mp-772241} |
| RD_951006698289_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_951384208399_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Cmcm,id:mp-568417} |
| RD_951663230120_000 | computation | Reference Data From Materials Project: {formula:MnAlNi2,spaceGroup:Fm-3m,id:mp-4922} |
| RD_952490819710_000 | computation | Reference Data From Materials Project: {formula:KAlO2,spaceGroup:P4_12_12,id:mp-12807} |
| RD_953476205528_000 | computation | Reference Data From Materials Project: {formula:LiAlB2O5,spaceGroup:C2/c,id:mp-557104} |
| RD_953624870766_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-780422} |
| RD_953665864885_000 | computation | Reference Data From Materials Project: {formula:U2Al3Os,spaceGroup:P6_3/mmc,id:mp-10900} |
| RD_953996764050_000 | computation | Reference Data From Materials Project: {formula:Ca2MnAlO5,spaceGroup:I2cm,id:mp-18907} |
| RD_954028020021_000 | computation | Reference Data From Materials Project: {formula:KAlGeO4,spaceGroup:P6_3,id:mp-651024} |
| RD_954206844852_000 | computation | Reference Data From Materials Project: {formula:AlCr2O4,spaceGroup:Fd-3m,id:mp-773322} |
| RD_954242229313_000 | computation | Reference Data From Materials Project: {formula:Al(Ni10B7)2,spaceGroup:Fm-3m,id:mp-505473} |
| RD_954614973735_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_954673181921_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_954706732172_000 | computation | Reference Data From Materials Project: {formula:LiTm2Al,spaceGroup:Fm-3m,id:mp-867873} |
| RD_954728818591_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_954927673960_000 | computation | Reference Data From Materials Project: {formula:Al10Si2O19,spaceGroup:Ccm2_1,id:mp-28503} |
| RD_955114511718_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:P1,id:mp-558808} |
| RD_955539037292_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_955765843788_000 | computation | Reference Data From Materials Project: {formula:Al21Pt8,spaceGroup:I4_1/a,id:mp-1982} |
| RD_955979062575_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_956327830489_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R3m,id:mp-755483} |
| RD_956339362623_000 | computation | Reference Data From Materials Project: {formula:DyAl2,spaceGroup:Fd-3m,id:mp-803} |
| RD_956387607915_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19533} |
| RD_957486768026_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P-62c,id:mp-707424} |
| RD_957547021004_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_957622733760_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_957628269607_000 | computation | Reference Data From Materials Project: {formula:AlClO,spaceGroup:Pmmn,id:mp-27863} |
| RD_958083021538_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_958287664228_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb2O7,spaceGroup:P-3m1,id:mp-554959} |
| RD_958462678183_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_958463127274_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Cr)4,spaceGroup:I4/mmm,id:mp-30177} |
| RD_958891587810_000 | computation | Reference Data From Materials Project: {formula:LaAl4,spaceGroup:Im2m,id:mp-571423} |
| RD_958903995624_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |